Mercurial > repos > recetox > spec2vec_training
changeset 0:e1e22ada831e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/spec2vec commit 2e4bdc2fd94445aa5a8d1882a3d092cca727e4b6
| author | recetox |
|---|---|
| date | Thu, 05 Jan 2023 10:08:12 +0000 |
| parents | |
| children | 9d917de87cca |
| files | macros.xml spec2vec_training.xml spec2vec_training_wrapper.py test-data/RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp test-data/model.json test-data/model_vector_size_100.json |
| diffstat | 6 files changed, 6936 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Jan 05 10:08:12 2023 +0000 @@ -0,0 +1,19 @@ +<macros> + <token name="@COMMIT_SHA@">c9b54b9</token> + <token name="@TOOL_VERSION@">0.6.0</token> + <token name="@TOOL_DEV_VERSION@">0</token> + + <xml name="creator"> + <creator> + <person + givenName="Maksym" + familyName="Skoryk" + url="https://github.com/maximskorik" + identifier="0000-0003-2056-8018" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spec2vec_training.xml Thu Jan 05 10:08:12 2023 +0000 @@ -0,0 +1,257 @@ +<tool id="spec2vec_training" name="Spec2Vec Model Training" version="@TOOL_VERSION@-@TOOL_DEV_VERSION@+galaxy0" python_template_version="3.5" profile="21.05"> + <description>Train a Spec2Vec model for mass spectra similarity scoring</description> + + <macros> + <import>macros.xml</import> + </macros> + <expand macro="creator"/> + + <requirements> + <container type="docker">recetox/spec2vec:@COMMIT_SHA@</container> + </requirements> + + <command detect_errors="exit_code"><![CDATA[ + ln -fs '${weights_filename}' '${weights_filename}.npy' && + sh ${spec2vec_python_cli} + ]]></command> + + <configfiles> + <configfile name="spec2vec_python_cli"> + python3 '${__tool_directory__}/spec2vec_training_wrapper.py' \ + --spectra_filename '$spectra_filename' \ + --spectra_fileformat '$spectra_filename.ext' \ + #if $output_parameters.model_checkpoints.save_checkpoints == 'TRUE' + --checkpoints '$output_parameters.model_checkpoints.checkpoints' \ + #else + --epochs $output_parameters.model_checkpoints.epochs \ + #end if + --vector_size $training_parameters.vector_size \ + --alpha $training_parameters.alpha \ + --min_alpha $training_parameters.min_alpha \ + --window $training_parameters.window \ + --min_count $training_parameters.min_count \ + --sample $training_parameters.sample \ + --seed $training_parameters.seed \ + --sg $training_parameters.sg_param.sg \ + #if not $training_parameters.sg_param.sg + --cbow_mean $training_parameters.sg_param.cbow_mean \ + #end if + --hs $training_parameters.hs_param.hs \ + #if not $training_parameters.hs_param.hs + --negative $training_parameters.hs_param.negative \ + --ns_exponent $training_parameters.hs_param.ns_exponent \ + #end if + --sorted_vocab $training_parameters.sorted_vocab \ + --batch_words $training_parameters.batch_words \ + --shrink_windows $training_parameters.shrink_windows \ + #if $training_parameters.trim_vocab.max_vocab_size_bool == 'TRUE' + --max_vocab_size $training_parameters.trim_vocab.max_vocab_size \ + #end if + --n_decimals $training_parameters.n_decimals \ + --n_workers \${GALAXY_SLOTS:-1} \ + #if $output_parameters.as_pickle + --model_filename_pickle '$model_filename_pickle' \ + #end if + --model_filename '$model_filename' \ + --weights_filename '$weights_filename' \ + </configfile> + </configfiles> + + <inputs> + <param label="Training spectra" name="spectra_filename" type="data" format="msp,mgf" + help="Spectra file to train a Spec2Vec model."/> + + <section title="Output parameters" name="output_parameters" expanded="true"> + <param label="Save model as Pickle file" name="as_pickle" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" + help="Add a Pickle output besides default JSON."/> + <conditional name="model_checkpoints"> + <param label="Model checkpoints" name="save_checkpoints" type="select" display="radio" + help="Epochs after which to save a model."> + <option value="TRUE">Yes</option> + <option value="FALSE" selected="true">No</option> + </param> + <when value="TRUE"> + <param label="Number of training epochs with checkpoints" name="checkpoints" type="text" value="10,20,50" + help="Comma-separated epoch numbers after which to save a model. The highest number will be used as a total number of epochs for training."> + <validator type="empty_field"/> + <validator type="regex" + message="The input has to be a comma-separated sequence of integers without trailing commas. For example: 10,20,50">^[0-9]+(,[0-9]+)*$</validator> + </param> + </when> + <when value="FALSE"> + <param label="Number of training epochs" name="epochs" type="integer" value="10" + help="Number of epochs to train the model."/> + </when> + </conditional> + </section> + + <section title="Training hyperparameters" name="training_parameters" expanded="true"> + <param label="Vector size" name="vector_size" type="integer" value="300" + min="1" help="Dimensionality of the feature vectors (i.e., into how many dimensions to encode each m/z and neutral loss peak."/> + <param label="Alpha" name="alpha" type="float" value="0.025" + min="0" help="The initial learning rate."/> + <param label="Minimum Alpha" name="min_alpha" type="float" value="0.00025" + min="0" help="Learning rate will linearly drop to this value as training progresses."/> + <param label="Window" name="window" type="integer" value="500" + help="Maximum distance between the current and predicted peak within a spectrum."/> + <param label="Minimum peak count" name="min_count" type="integer" value="1" + min="0" help="Ignores all peaks with absolute frequency lower than this."/> + <param label="Sample" name="sample" type="float" value="0.001" + help="The threshold for configuring which higher-frequency peaks are randomly downsampled."/> + <param label="Seed" name="seed" type="integer" value="1" + help="Seed of random number generator for model reproducibility."/> + <conditional name="sg_param"> + <param label="Word-Embedding type" name="sg" type="select" + help="Embedding type: Skip-gram or Continuous Bag of Words"> + <option value="0">CBOW</option> + <option value="1">Skip-gram</option> + </param> + <when value="0"> + <param label="CBOW mean" name="cbow_mean" type="select" + help="Whether to use the sum of the context word vectors or their mean."> + <option value="0">Sum</option> + <option value="1" selected="true">Mean</option> + </param> + </when> + </conditional> + <conditional name="hs_param"> + <param label="Last Layer Activation" name="hs" type="select" + help="Activation function of the last layer of the neural network. Negative sampling is more computationally efficient."> + <option value="0">Negative Sampling</option> + <option value="1">Hierarchical Softmax</option> + </param> + <when value="0"> + <param label="Negative Samples" name="negative" type="integer" value="5" + min="1" help="Specify how many 'negative' examples should be drawn for each peak and neutral loss (usually between 5-20)."> + <validator type="in_range" min="1" message="The value must be larger than 0."/> + </param> + <param label="Negative Sample Exponent" name="ns_exponent" type="float" value="0.75" + help="The exponent used to shape the negative sampling distribution. A value of 1.0 samples exactly in proportion to the frequencies, + 0.0 samples all peaks and neutral losses equally, while a negative value samples low-frequency peaks more often than high-requency peaks."> + <validator type="in_range" min="-1.0" max="1.0" message="The value must be within -1.0 and 1.0 range."/> + </param> + </when> + </conditional> + <param label="Sort the vocabulary of spectra" name="sorted_vocab" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE" + help="If true, sort the vocabulary by descending frequency before assigning peak and neutral loss indices."/> + <param label="Batch size" name="batch_words" type="integer" value="10000" + help="Target size (in peaks and neutral losses) for batches of examples passed to worker threads (and thus cython routines). + Larger batches will be passed if individual peak sequences are longer than 10000 words, but the standard cython code truncates to that maximum."/> + <param label="Shrink windows" name="shrink_windows" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE" + help="EXPERIMENTAL. If true, the effective window size is uniformly sampled in range [1,Window] for each target peak during training."/> + <conditional name="trim_vocab"> + <param label="Limit unique peaks and neutral losses in the spectral vocabulary" name="max_vocab_size_bool" type="select" display="radio" + help="Limits the RAM during vocabulary building; if there are more unique peaks and neutral losses than this, then prune the infrequent ones. Disable for no limit (default)."> + <option value="FALSE">No limit</option> + <option value="TRUE">Limit</option> + </param> + <when value="TRUE"> + <param label="Maximum unique peaks and neutral losses" name="max_vocab_size" type="integer" value="100000" min="1"/> + </when> + </conditional> + <param label="Number of decimals to round m/z values" name="n_decimals" type="integer" value="2" + min="0" max="5" help="Rounds peak position to this number of decimals."/> + </section> + </inputs> + + <outputs> + <data label="Spec2Vec model on ${on_string}" name="model_filename" format="json"/> + <data label="Spec2Vec weights on ${on_string}" name="weights_filename" format="binary"/> + <data label="Spec2Vec pickle model on ${on_string}" name="model_filename_pickle" format="binary"> + <filter>output_parameters['as_pickle']</filter> + </data> + <collection name="model_checkpoints" type="list" label="Spec2Vec model checkpoints on ${on_string}"> + <discover_datasets pattern="__name_and_ext__" /> + <filter>output_parameters['model_checkpoints']['save_checkpoints'] == 'TRUE'</filter> + </collection> + </outputs> + + <tests> + <test expect_num_outputs="2"> <!-- Test 1: with default parameters --> + <param name="spectra_filename" value="RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp" ftype="msp"/> + <output name="model_filename" file="model.json" ftype="json"/> + <output name="weights_filename" ftype="binary"> + <assert_contents> + <has_size value="1708000" delta="1000"/> + <has_text text="'shape': (1423, 300)" n="1"/> + </assert_contents> + </output> + </test> + <test expect_num_outputs="3"> <!-- Test 2: pickle output --> + <param name="spectra_filename" value="RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp" ftype="msp"/> + <param name="as_pickle" value="TRUE"/> + <output name="model_filename" file="model.json" ftype="json"/> + <output name="weights_filename" ftype="binary"> + <assert_contents> + <has_size value="1708000" delta="1000"/> + <has_text text="'shape': (1423, 300)" n="1"/> + </assert_contents> + </output> + <output name="model_filename_pickle" ftype="binary"> + <assert_contents> + <has_size value="3468000" delta="1000" /> + <has_text text="gensim.models.word2vec"/> + <has_text text="peak@" n="1423"/> + </assert_contents> + </output> + </test> + <test expect_num_outputs="3"> <!-- Test 3: model checkpoints --> + <param name="spectra_filename" value="RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp" ftype="msp"/> + <conditional name="model_checkpoints"> + <param name="save_checkpoints" value="TRUE"/> + <param name="checkpoints" value="1,5,8,10"/> + </conditional> + <output name="model_filename" file="model.json" ftype="json"/> + <output name="weights_filename" ftype="binary"> + <assert_contents> + <has_size value="1708000" delta="1000"/> + <has_text text="'shape': (1423, 300)" n="1"/> + </assert_contents> + </output> + <output_collection name="model_checkpoints" type="list" count="3"> + <element name="spec2vec_iter_1"> + <assert_contents> + <has_size value="3468000" delta="1000" /> + <has_text text="gensim.models.word2vec" /> + <has_text text="peak@" n="1423" /> + </assert_contents> + </element> + <element name="spec2vec_iter_5"> + <assert_contents> + <has_size value="3468000" delta="1000" /> + <has_text text="gensim.models.word2vec" /> + <has_text text="peak@" n="1423" /> + </assert_contents> + </element> + <element name="spec2vec_iter_8"> + <assert_contents> + <has_size value="3468000" delta="1000" /> + <has_text text="gensim.models.word2vec" /> + <has_text text="peak@" n="1423" /> + </assert_contents> + </element> + </output_collection> + </test> + <test> <!-- Test 4: embeddings size in output corresponds to `vector_size` param --> + <param name="spectra_filename" value="RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp" ftype="msp"/> + <param name="vector_size" value="100"/> + <output name="model_filename" file="model_vector_size_100.json" ftype="json"/> + <output name="weights_filename" ftype="binary"> + <assert_contents> + <has_size value="569000" delta="1000"/> + <has_text text="'shape': (1423, 100)" n="1"/> + </assert_contents> + </output> + </test> + </tests> + + <help><![CDATA[ + **Spec2vec** is a spectral similarity score inspired by a natural language processing algorithm – Word2Vec. + Where Word2Vec learns relationships between words in sentences, spec2vec does so for mass fragments and neutral losses in MS/MS spectra. + The spectral similarity score is based on spectral embeddings learnt from the fragmental relationships within a large set of spectral data. + ]]></help> + + <citations> + <citation type="doi">10.1371/journal.pcbi.1008724</citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spec2vec_training_wrapper.py Thu Jan 05 10:08:12 2023 +0000 @@ -0,0 +1,110 @@ +#!/usr/bin/env python + +import argparse +import sys + +from matchms.importing import load_from_mgf, load_from_msp +from spec2vec import SpectrumDocument +from spec2vec.model_building import train_new_word2vec_model +from spec2vec.serialization import export_model + + +def read_spectra(spectra_file, file_format): + if file_format == "mgf": + return load_from_mgf(spectra_file) + elif file_format == "msp": + return load_from_msp(spectra_file) + else: + raise NotImplementedError(f"Unsupported file format: {file_format}.") + + +def parse_checkpoints_input(checkpoints_input): + checkpoints_str = checkpoints_input.replace(" ", "").split(",") + try: + checkpoints_int = map(int, checkpoints_str) + except ValueError: + raise ValueError("Checkpoint values must be integers.") + return list(set(checkpoints_int)) + + +def main(argv): + parser = argparse.ArgumentParser(description="Train a spec2vec model.") + + # Input data + parser.add_argument("--spectra_filename", type=str, help="Path to a file containing spectra.") + parser.add_argument("--spectra_fileformat", type=str, help="Spectra file format.") + + # Training parameters + parser.add_argument("--epochs", type=int, default=0, help="Number of epochs to train the model.") + parser.add_argument("--checkpoints", type=str, default=None, help="Epochs after which to save the model.") + + # Hyperparameters + parser.add_argument("--vector_size", type=int, default=100, help="Dimensionality of the feature vectors.") + parser.add_argument("--alpha", type=float, default=0.025, help="The initial learning rate.") + parser.add_argument("--window", type=int, default=5, help="The maximum distance between the current and predicted peak within a spectrum.") + parser.add_argument("--min_count", type=int, default=5, help="Ignores all peaks with total frequency lower than this.") + parser.add_argument("--sample", type=float, default=0.001, help="The threshold for configuring which higher-frequency peaks are randomly downsampled.") + parser.add_argument("--seed", type=int, default=1, help="A seed for model reproducibility.") + parser.add_argument("--min_alpha", type=float, default=0.0001, help="Learning rate will linearly drop to min_alpha as training progresses.") + parser.add_argument("--sg", type=int, default=0, help="Training algorithm: 1 for skip-gram; otherwise CBOW.") + parser.add_argument("--hs", type=int, default=0, help="If 1, hierarchical softmax will be used for model training. If set to 0, and negative is non-zero, negative sampling will be used.") + parser.add_argument("--negative", type=int, default=5, help="If > 0, negative sampling will be used, the int for negative specifies how many “noise words” should be drawn (usually between 5-20). If set to 0, no negative sampling is used.") + parser.add_argument("--ns_exponent", type=float, default=0.75, help="The exponent used to shape the negative sampling distribution.") + parser.add_argument("--cbow_mean", type=int, default=1, help="If 0, use the sum of the context word vectors. If 1, use the mean. Only applies when cbow is used.") + parser.add_argument("--sorted_vocab", type=bool, default=True, help="If 1, sort the vocabulary by descending frequency before assigning word indexes.") + parser.add_argument("--batch_words", type=int, default=10000, help="Target size (in words) for batches of examples passed to worker threads (and thus cython routines). Larger batches will be passed if individual texts are longer than 10000 words, but the standard cython code truncates to that maximum.") + parser.add_argument("--shrink_windows", type=bool, default=True, help="If 1, the input sentence will be truncated to the window size.") + parser.add_argument("--max_vocab_size", type=int, default=None, help="Limits the RAM during vocabulary building; if there are more unique words than this, then prune the infrequent ones. Every 10 million word types need about 1GB of RAM. Set to None for no limit (default).") + parser.add_argument("--n_decimals", type=int, default=2, help="Rounds peak position to this number of decimals.") + parser.add_argument("--n_workers", type=int, default=1, help="Number of worker nodes to train the model.") + + # Output files + parser.add_argument("--model_filename_pickle", type=str, help="If specified, the model will also be saved as a pickle file.") + parser.add_argument("--model_filename", type=str, help="Path to the output model json-file.") + parser.add_argument("--weights_filename", type=str, help="Path to the output weights json-file.") + + args = parser.parse_args() + + # Load the spectra + spectra = list(read_spectra(args.spectra_filename, args.spectra_fileformat)) + reference_documents = [SpectrumDocument(spectrum, n_decimals=args.n_decimals) for spectrum in spectra] + + # Process epoch arguments + if args.checkpoints: + iterations = parse_checkpoints_input(args.checkpoints) + else: + iterations = args.epochs + + # Train a model + model = train_new_word2vec_model( + documents=reference_documents, + iterations=iterations, + filename="spec2vec", + progress_logger=True, + workers=args.n_workers, + vector_size=args.vector_size, + learning_rate_initial=args.alpha, + learning_rate_decay=args.min_alpha, + window=args.window, + min_count=args.min_count, + sample=args.sample, + seed=args.seed, + sg=args.sg, + hs=args.hs, + negative=args.negative, + ns_exponent=args.ns_exponent, + cbow_mean=args.cbow_mean, + sorted_vocab=args.sorted_vocab, + batch_words=args.batch_words, + shrink_windows=args.shrink_windows, + max_vocab_size=args.max_vocab_size) + + # Save the model + if args.model_filename_pickle: + model.save(args.model_filename_pickle) + + export_model(model, args.model_filename, args.weights_filename) + + +if __name__ == "__main__": + main(argv=sys.argv[1:])
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/RECETOX_Exposome_pesticides_HR_MS_normalized_20220323.msp Thu Jan 05 10:08:12 2023 +0000 @@ -0,0 +1,6548 @@ +SCANNUMBER: 1161 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +COLLISION_ENERGY: +NUM PEAKS: 16 +90.09368 0.029663134088936807 +93.11512 0.03263470691876824 +95.10279 0.02940016304204907 +101.31465 0.030294264601467377 +102.90688 0.03476477239855892 +103.98039 0.03158282273121729 +112.01607 0.3231651195203408 +112.99994 1.0 +115.00399 0.042969469061456336 +124.98121 0.02424593052304941 +128.97701 0.24214373997422883 +132.57193 0.03550109132984458 +135.84808 0.037552265495568934 +142.99275 0.43177216188497647 +147.94205 0.046019933205354094 +173.5094 0.06187708733268467 + +SCANNUMBER: 2257 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbaryl +RETENTION_TIME: 5.259445 +PRECURSOR_MZ: 202.0863 +COLLISION_ENERGY: +NUM PEAKS: 1 +145.06491 1.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +SCANNUMBER: 1516 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dicrotophos +RETENTION_TIME: 2.025499 +PRECURSOR_MZ: 238.0844 +COLLISION_ENERGY: +NUM PEAKS: 5 +112.074 0.01124761836832089 +112.07591 1.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 0.35611747652157366 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 0.8706598300714133 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 0.32776190727646287 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +SCANNUMBER: 1865 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimethoate +RETENTION_TIME: 2.866696 +PRECURSOR_MZ: 230.0072 +COLLISION_ENERGY: +NUM PEAKS: 8 +88.0219 0.10126528522417098 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 0.03394816737947091 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 0.13332015000924125 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 0.014917466667331371 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 0.2633444689954621 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 0.044482640387168745 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 1.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 0.09192340451774422 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +SCANNUMBER: 3852 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimethomorph +RETENTION_TIME: 7.060486 +PRECURSOR_MZ: 388.1316 +COLLISION_ENERGY: +NUM PEAKS: 22 +114.05532 0.030223034939022713 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 0.05715994283393343 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 0.2667610109170788 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 0.027406244111944776 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 1.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 0.02260594212783414 +195.08057 0.024896284818046645 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 0.031589531088577046 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 0.04525281661356096 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 0.014859026058699322 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 0.013943301529213553 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 0.015544111255051198 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 0.0853183109646055 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 0.15787874726873202 +243.02142 0.05747186673919752 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 0.03731445313821942 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 0.20835504843264846 +266.0943 0.023094423085488872 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 0.03924678273278474 +273.06772 0.24920431686183023 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 0.031169636003044853 +301.06311 0.261744766572432 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + +SCANNUMBER: 1009 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +INCHI: +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methamidophos +RETENTION_TIME: 1.153307 +PRECURSOR_MZ: 142.0089 +COLLISION_ENERGY: +NUM PEAKS: 4 +98.00042 0.013152724114280614 +109.98272 0.02481656585619628 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01607 1.0 +127.99321 0.026443178565114894 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + +SCANNUMBER: 1924 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mevinphos +RETENTION_TIME: 2.876307 +PRECURSOR_MZ: 225.0525 +COLLISION_ENERGY: +NUM PEAKS: 4 +99.04416 0.15070528763017135 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" +127.01563 1.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 0.5865404572118025 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +225.05209 0.051949720878359876 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + +SCANNUMBER: 1246 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Omethoate +RETENTION_TIME: 1.33423 +PRECURSOR_MZ: 214.0303 +COLLISION_ENERGY: +NUM PEAKS: 5 +104.01654 0.018493102990808603 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" +124.98233 0.04139142478281081 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01563 1.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +128.97701 0.010215030980483264 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" +142.99275 0.918008671596656 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + +SCANNUMBER: 5447 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Temephos +RETENTION_TIME: 7.736881 +PRECURSOR_MZ: 466.9978 +COLLISION_ENERGY: +NUM PEAKS: 44 +124.98233 0.02918816019167961 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.00596 0.016597692264308947 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" +127.01563 0.07892577413442538 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.02167 0.010688693570559304 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05467 0.014095582671320736 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.95975 0.057209729493646895 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" +142.99275 1.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" +154.99849 0.08281338581856351 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" +157.00861 0.048843927005008766 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" +171.02641 0.06720613977760867 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" +172.03448 0.020200505553902806 +183.02695 0.023529078437300118 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" +184.03453 0.027606867557119386 +187.02121 0.03212020710763776 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +199.02151 0.03281583152978836 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02902 0.051466985705018356 +201.03729 0.02653222471782774 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" +211.03268 0.011769216808424366 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" +215.01689 0.0719857010089962 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" +217.03214 0.03468499640360169 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" +218.98798 0.011676734176315198 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" +219.02972 0.012644059741642016 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" +230.99336 0.014447203776926546 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.03233 0.03264423080778233 +233.00958 0.01176854858131375 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" +247.02538 0.030060062925610552 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" +248.03291 0.01697804713567122 +261.98486 0.01767901737470675 +262.99268 0.024841476482548714 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" +264.00052 0.024932355369592405 +278.98856 0.02791732587271129 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" +293.00336 0.010900521564624378 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" +293.99384 0.01125962681386908 +294.96494 0.011682347284044367 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" +296.99844 0.06433423330160591 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" +298.0065 0.02026064599385819 +311.01453 0.016001767327062155 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" +313.01282 0.024267469394530106 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" +327.99893 0.03997307846616753 +341.00787 0.2964977147969271 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" +342.01566 0.03925446703141175 +356.03104 0.03045378233918513 +357.03922 0.010128451961019372 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" +387.9765 0.01675686396205753 + +SCANNUMBER: 1625 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +INCHI: +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Trichlorfon +RETENTION_TIME: 2.242985 +PRECURSOR_MZ: 256.9308 +COLLISION_ENERGY: +NUM PEAKS: 4 +93.01007 0.03320054891421834 +97.00512 0.022948563258617893 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" +112.99994 0.010250715902608676 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +127.01563 1.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + +SCANNUMBER: 2002 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +INCHI: +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Vamidothion +RETENTION_TIME: 2.914602 +PRECURSOR_MZ: 288.0491 +COLLISION_ENERGY: +NUM PEAKS: 3 +118.03215 0.044993787625943 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" +146.06366 1.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +288.04907 0.1410906495050641 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + +SCANNUMBER: 1209 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aldicarb sulfone +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +COLLISION_ENERGY: +NUM PEAKS: 9 +86.06018 0.651751095715862 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 0.28238041068421177 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 0.014197334754433251 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 0.010189388892874346 +148.04301 1.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 0.630552452592995 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 0.010412289781403404 +223.06381 0.08480225872900377 +223.07454 0.07732867376533405 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +SCANNUMBER: 4766 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Benfuracarb +RETENTION_TIME: 7.163228 +PRECURSOR_MZ: 411.1956 +COLLISION_ENERGY: +NUM PEAKS: 22 +90.03748 0.013463301709421706 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" +102.00096 0.030574293825589807 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" +109.02874 0.013967877545668968 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +111.08049 0.012942833720851695 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +112.07591 0.019444048366882696 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" +115.05431 0.019260405717819826 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07085 0.013347642156406148 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" +125.00558 0.023833813997366317 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +133.0649 0.025925397822510264 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +137.05998 0.010511334415471188 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +143.04921 0.022816274800034786 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.05734 0.04761112256425175 +149.04198 0.027007829975159683 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" +153.0369 0.07758063170422586 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" +158.11797 0.031102707890321192 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.06012 0.044021703382688765 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 0.4290113006446475 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +167.01654 0.02009518516343975 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05246 0.05798251774954762 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +171.0114 0.010314006857463727 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 0.07621214080976696 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +195.04765 1.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +SCANNUMBER: 1209 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +INCHI: +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Butoxycarboxim +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +COLLISION_ENERGY: +NUM PEAKS: 9 +86.06018 0.651751095715862 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 0.28238041068421177 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 0.014197334754433251 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 0.010189388892874346 +148.04301 1.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 0.630552452592995 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 0.010412289781403404 +223.06381 0.08480225872900377 +223.07454 0.07732867376533405 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +SCANNUMBER: 4928 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Furathiocarb +RETENTION_TIME: 7.19165 +PRECURSOR_MZ: 383.1642 +COLLISION_ENERGY: +NUM PEAKS: 49 +87.02665 0.014373954214699896 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +90.03748 0.03597649119795526 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05442 0.019584282647088884 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04954 0.014787225863631834 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +97.01102 0.042606138109359426 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" +105.0702 0.07158097883689644 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 0.034141538070994445 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +107.08593 0.027766251124850826 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.02874 0.03129505258052573 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +109.0651 0.024441764691039144 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.0808 0.016920929580182 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +115.05464 0.0549809951584682 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06246 0.031004741273128168 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.07032 0.025359789807862018 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07793 0.011419783483463944 +121.06524 0.018249694561279273 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03665 0.0500714427433946 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" +123.04434 0.07278543319130866 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00596 0.4086671765680967 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +131.04935 0.048316831582899615 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" +133.0649 0.12332939134462155 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +134.01871 0.023406771123038066 +134.07285 0.021489028637775798 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" +135.08093 0.08366923786277204 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" +137.05998 0.015704660230701283 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +139.02167 0.030103425935045038 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05775 0.04013984228163083 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" +143.04967 0.03604619966885945 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" +144.05734 0.0982080956514995 +145.0649 0.023045991809339063 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07314 0.06937706029251059 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04451 0.038899099013793924 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" +147.08089 0.019756106432513718 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" +149.00584 0.013038353415027272 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" +149.04247 0.12206619958615449 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" +149.06004 0.2984858493069957 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" +153.00082 0.016203590593879883 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" +153.0374 0.10826392234712641 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" +161.06012 0.12597535949021335 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 0.7985190578824204 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07562 0.01826075002095052 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" +164.08348 0.5843607104491563 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" +165.09103 0.01926797835054061 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" +167.01654 0.029930589435757188 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05304 0.9223422316280835 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" +171.0114 0.010879416244723656 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 0.33572519469213036 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +180.02414 0.017979975102429678 +195.04765 1.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +SCANNUMBER: 3333 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methabenzthiazuron +RETENTION_TIME: 6.711947 +PRECURSOR_MZ: 222.0702 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.0498 0.04754585216166665 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +109.01102 0.03826811213258314 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +123.01394 0.039097506856753395 +124.02193 0.26761080769773316 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" +132.06825 0.012873381294664223 +150.02492 0.979228772297862 +163.03316 0.015846950471560022 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" +165.04836 1.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + +SCANNUMBER: 1984 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebuthiuron +RETENTION_TIME: 4.241355 +PRECURSOR_MZ: 229.1121 +COLLISION_ENERGY: +NUM PEAKS: 9 +88.0219 0.011189396711771866 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" +89.01719 0.09850331556550065 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" +101.04233 0.02111377303503094 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" +116.0279 1.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" +141.04826 0.01549258159747848 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" +142.04346 0.08984813253372749 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +156.05936 0.05501686289500287 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06721 0.3281307908126651 +172.09081 0.61103468876015 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + +SCANNUMBER: 2185 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thidiazuron +RETENTION_TIME: 4.909884 +PRECURSOR_MZ: 221.0497 +COLLISION_ENERGY: +NUM PEAKS: 7 +92.04957 0.06059638890982639 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +94.0652 0.07384589897238762 +95.04929 0.06765219466847566 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.0123 1.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" +105.04477 0.05009492537875933 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 0.029970980628627422 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +127.99126 0.2415713487098314 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + +SCANNUMBER: 2307 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI: +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethiofencarb +RETENTION_TIME: 5.074083 +PRECURSOR_MZ: 226.09 +COLLISION_ENERGY: +NUM PEAKS: 6 +95.04929 0.17259103802200323 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.04477 0.13490924890557623 +107.04936 1.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" +120.08101 0.0174861864865308 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +134.0966 0.023605941860274468 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +147.93529 0.010977029397780001 + +SCANNUMBER: 2724 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methiocarb +RETENTION_TIME: 6.352629 +PRECURSOR_MZ: 226.0899 +COLLISION_ENERGY: +NUM PEAKS: 4 +121.06488 0.1637706621684007 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07284 0.0198036896868268 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" +169.06853 1.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" +226.08951 0.029827706199766758 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + +SCANNUMBER: 1753 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbofuran +RETENTION_TIME: 4.14677 +PRECURSOR_MZ: 222.1128 +COLLISION_ENERGY: +NUM PEAKS: 10 +91.05442 0.07944724004338333 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04929 0.07290229801591841 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.03379 0.022305184559915953 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +105.04506 0.015148398585161505 +111.04436 0.010456969280948506 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +119.04944 0.016277439862349436 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +119.0857 0.022514632189215778 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04434 1.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" +137.05997 0.04428641686677807 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +147.08089 0.010305119749706132 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + +SCANNUMBER: 4866 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +COLLISION_ENERGY: +NUM PEAKS: 34 +94.04169 0.01400971264565429 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +98.99973 0.0295869597315572 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.06546 0.12313336987542652 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +118.06519 0.28428197820823736 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.07315 0.0230255639584391 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" +120.081 0.039832061439259554 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +126.99488 0.042236457008092525 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +128.06239 0.15719235366813172 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.01042 0.044022434957433854 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +139.00583 0.14607701751795585 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.0649 0.05046955241329512 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 0.012146369286842621 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +147.06796 0.01803271393811172 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +149.01559 0.018308296605832847 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +152.00261 0.010931782923785464 +154.06534 0.05156783783401125 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 0.10024281614135722 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07309 0.055030066321876514 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +163.03091 0.6052124059732163 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.08679 0.07011278157469453 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" +164.09476 0.010053963637246236 +168.05711 0.03127484036431523 +173.50755 0.017082585804812634 +175.03131 0.021370045327028138 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +182.05989 0.017355134534907474 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.06813 0.0810213043100118 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" +190.04181 0.1412100759091194 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" +191.02574 0.024840364315230165 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +211.06313 0.014386426567585006 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" +218.03699 1.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" +219.04449 0.010599061097435919 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" +233.15379 0.03822660277868234 +246.03224 0.020653530390953204 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" +249.18484 0.048618850461259654 + +SCANNUMBER: 2586 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +COLLISION_ENERGY: +NUM PEAKS: 14 +89.03883 0.034306448158957864 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.04929 0.07566402875793718 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 0.010263301628702115 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +98.99973 0.018737052070826526 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.04956 0.21374579831427287 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" +105.04477 0.04346774717461448 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.05748 0.029511052508740226 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" +113.01541 0.16965005401737698 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +125.01533 0.228838181262587 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.04463 0.0270165083841225 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +133.05254 0.05213338562632487 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" +140.02612 1.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" +153.02165 0.055092310764736876 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +168.02145 0.05013450206565337 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + +SCANNUMBER: 2273 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.07108 1.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +111.11694 0.01434985764425791 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" +147.92079 0.011053279090886778 +147.93768 0.011665347421642982 + +SCANNUMBER: 3582 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +COLLISION_ENERGY: +NUM PEAKS: 7 +152.07103 0.014893713552883103 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" +180.06563 0.01778286592300433 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10194 0.06681225349045418 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" +198.0762 0.0767033355917439 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" +208.09682 0.026037154886635855 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" +226.10776 1.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" +268.15411 0.017471326251603067 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + +SCANNUMBER: 5619 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +COLLISION_ENERGY: +NUM PEAKS: 3 +141.01498 0.03770471228942203 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +158.04167 1.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +311.03952 0.25271569992854936 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + +SCANNUMBER: 3192 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +COLLISION_ENERGY: +NUM PEAKS: 8 +123.99487 0.03205749311063297 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 0.0874595970930115 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +132.96072 0.24801295871059553 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +151.03258 0.027536196431249382 +152.99777 0.07119845737739267 +159.97182 1.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +172.96721 0.07765441382149015 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +187.96654 0.04086822510122663 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +SCANNUMBER: 1320 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +COLLISION_ENERGY: +NUM PEAKS: 6 +95.04929 0.017479937305519735 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +123.04434 0.5303153879928616 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" +162.05486 0.17421284657560038 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +167.07042 1.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" +208.95668 0.0144597538168655 +224.12801 0.012286116964307462 + +SCANNUMBER: 1667 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +COLLISION_ENERGY: +NUM PEAKS: 4 +109.02843 0.27789800234474044 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" +167.07042 1.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" +224.092 0.024240067499227816 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" +224.12801 0.011031748441055991 + +SCANNUMBER: 2735 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI: +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +COLLISION_ENERGY: +NUM PEAKS: 5 +95.04929 1.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +151.1118 0.1471578583699146 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" +152.07103 0.5571249504123694 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +208.13309 0.11357238405174995 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" +208.15242 0.029164905238797535 + +SCANNUMBER: 7794 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +COLLISION_ENERGY: +NUM PEAKS: 9 +140.03102 0.022681616712287977 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" +141.01498 1.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +141.02489 0.014319860730933538 +158.04167 0.6264752098771088 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +306.03055 0.02596016629826028 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" +326.76685 0.05277186673233081 +328.76389 0.03452006001397272 +407.68225 0.045970130450219325 +409.68002 0.011825615887668502 + +SCANNUMBER: 1879 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +COLLISION_ENERGY: +NUM PEAKS: 14 +133.02617 0.05059695026737744 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +140.03056 0.2873496132464316 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" +141.02579 0.021160358211949035 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +145.02599 0.6978662736680229 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +148.03093 0.030181822234046852 +160.03375 0.011312176225346462 +160.037 1.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" +163.0365 0.01379511602607052 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" +168.02554 0.40137122352865795 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" +173.03194 0.18994454651698917 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +173.50755 0.023771449744323367 +178.04784 0.07926672136331155 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" +188.03226 0.07640071932124157 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" +192.06305 0.05742590531537166 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + +SCANNUMBER: 3521 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +COLLISION_ENERGY: +NUM PEAKS: 6 +93.04498 0.055515605961268755 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" +94.06544 0.010813077433376693 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +111.05567 0.7382299761311687 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" +129.02182 1.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" +137.03458 0.09483401283226256 +155.00107 0.14373241328285516 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + +SCANNUMBER: 1109 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +COLLISION_ENERGY: +NUM PEAKS: 7 +135.08051 0.017668521754011488 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +163.07562 0.3673431395108166 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +181.08611 1.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" +207.06541 0.01945644745955559 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" +208.95668 0.011133703888283117 +220.09669 0.12919114645785468 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" +238.10802 0.11527943674414248 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + +SCANNUMBER: 7519 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +COLLISION_ENERGY: +NUM PEAKS: 38 +104.04956 0.0412508193795453 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +127.04175 0.01352095098826749 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.06201 0.015908934707437018 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +132.04463 0.03948383910523346 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.0237 0.035982341335113945 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +137.0152 0.01284031925988125 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +142.06526 0.010212328303821181 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +149.01559 0.029179283911854457 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.0106 0.19084500748273836 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +155.06065 0.031521901237633244 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +160.05058 0.034545421946848516 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +162.01057 0.20661431149434997 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" +163.01862 0.011769183396769314 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" +163.03091 0.018017928690006 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02652 0.028351279318710867 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03412 0.012283969716981619 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" +167.0258 0.048562279229336355 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" +168.02145 0.22955218479932435 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" +174.99464 0.013810671099352674 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" +177.01054 0.012582790272249974 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" +177.03394 0.03141880814606566 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" +179.02611 0.04865124625829125 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" +180.02089 0.056210727168955046 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" +182.03682 0.016273495784864412 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" +189.02151 0.08746749307755018 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +190.00526 0.19653373588989712 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" +190.04744 0.06608253586729543 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +194.03688 0.012648123311833646 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02061 0.07490928758734729 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01863 1.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.00897 0.04187997247591031 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" +207.02065 0.036664467166276526 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.01628 0.030095712223852454 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" +215.04312 0.011107160039324784 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" +217.01668 0.06654774514083821 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +218.04218 0.072847833238571 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03232 0.06213742540012752 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" +223.01553 0.01193353470216691 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + +SCANNUMBER: 3798 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +COLLISION_ENERGY: +NUM PEAKS: 9 +116.07085 0.2548498114916882 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" +117.10262 0.026336025461479423 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" +119.0857 1.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" +144.06569 0.12073989512370735 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" +158.11795 0.043240453923267426 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.09248 0.013654489781385743 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" +186.11298 0.2236659525900607 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" +203.13902 0.4474377309375173 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" +321.21719 0.08141202714677934 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + +SCANNUMBER: 2221 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +COLLISION_ENERGY: +NUM PEAKS: 27 +91.05442 0.46515814353989565 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04957 0.14681487988256983 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.019144817064361212 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +93.07003 0.06709643490773756 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 0.03669230635868215 +95.04929 0.0948433590115523 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 0.030020400025427794 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 0.025424904212345195 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.04477 0.045289212258508196 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.06991 0.05873069076913297 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06517 0.05007657233340461 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.08415 0.011359866850825536 +107.08563 0.332521570281844 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" +108.08108 0.015331225908610198 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 0.01998104473557984 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05431 0.06328804489161403 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06998 0.18051768676425545 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 0.07125503499211161 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" +119.0606 0.02126457041476199 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +119.07315 0.3505417853778628 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" +120.04464 0.13993666167742533 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +132.08089 0.042119984512162 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +134.0966 1.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" +137.09615 0.03364270482376805 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +147.0919 0.07509347603719392 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" +162.09142 0.02462855194493727 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" +165.10242 0.0432844618843151 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + +SCANNUMBER: 3991 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +COLLISION_ENERGY: +NUM PEAKS: 17 +123.99524 0.07673531837009004 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 0.4454092648818177 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01085 0.02534329823691749 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.0187 0.016268594824668855 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 1.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96875 0.020177023207485118 +142.00574 0.027832776461728385 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +153.02165 0.43261535821699404 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02942 0.015240487504945116 +159.97182 0.6928599686372454 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.97951 0.7457719861012474 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +165.02161 0.036650572203447994 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" +167.0009 0.016569829792710305 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" +173.98759 0.015622750866288853 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" +181.0168 0.21807981773377882 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02429 0.272086671782577 +216.99352 0.08700542890235126 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + +SCANNUMBER: 2948 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +COLLISION_ENERGY: +NUM PEAKS: 15 +90.03403 0.016596366963901144 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 0.6539360992394279 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04957 0.05878056696204035 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.012987521187055222 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06014 0.028930968373616788 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +119.0606 0.3935475326145196 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 0.014379285641183093 +131.06062 0.023083149579925754 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +142.94916 0.3507317572408147 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +147.05553 0.20398105930624127 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 0.19645825226565353 +169.95995 1.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" +170.96819 0.7845003521826293 +183.97557 0.01923322152150558 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +226.98169 0.09650898626679298 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + +SCANNUMBER: 2345 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +COLLISION_ENERGY: +NUM PEAKS: 16 +90.03403 0.048216856113713485 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 0.05243850965043552 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.0498 0.029464205773633654 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.012882989514738104 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +98.99973 1.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00744 0.03380825459794033 +119.0606 0.33953731826415146 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 0.014996767937944409 +126.01085 0.8447626328367666 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01831 0.8224022731677848 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +131.06062 0.01805527268863288 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +140.02657 0.018844938748242536 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +141.02174 0.010288091351749691 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" +147.05553 0.17196695327235215 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 0.21091836804971373 +183.03224 0.08816750444470026 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + +SCANNUMBER: 6056 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +COLLISION_ENERGY: +NUM PEAKS: 4 +88.03963 0.4318225046143611 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" +116.07085 1.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" +256.09756 0.47195496317468555 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" +302.13986 0.5278426364046062 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + +SCANNUMBER: 1173 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +COLLISION_ENERGY: +NUM PEAKS: 8 +90.94795 0.02201448838786481 +92.04957 0.7490854144751785 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.016572885740842466 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.0478 0.017233352610374484 +95.04929 1.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +104.96333 0.011435742211726347 +105.04477 0.6300757281647237 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 0.143909287291812 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + +SCANNUMBER: 2001 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +COLLISION_ENERGY: +NUM PEAKS: 4 +95.04929 1.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +137.09615 0.7211316251332378 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +152.07103 0.3779737291873415 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +194.11743 0.22618834307347374 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + +SCANNUMBER: 8910 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +COLLISION_ENERGY: +NUM PEAKS: 11 +162.0554 0.042362029714688956 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.06332 0.08400193508306282 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" +164.07108 0.2075520871917555 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" +194.08186 1.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" +296.05423 0.01215349143632712 +296.05969 0.2578278951044397 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" +324.05402 0.04413180720425636 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" +356.07611 0.03021754006700432 +356.08151 0.12741975831446548 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" +357.08807 0.013674018443243594 +388.10776 0.2789571604447797 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + +SCANNUMBER: 3358 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.0498 0.06568809888062827 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.011991720637372446 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 1.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04929 0.1459107488874325 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 0.042199038230553626 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04506 0.07565191607322462 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 0.11277437034020227 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 0.12386394836600378 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 3451 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.04957 0.06863486502072838 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.014594796204210479 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 1.0 +95.04929 0.14852344319554311 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 0.04452883293617546 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04477 0.10007743671769874 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 0.12514341812079643 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 0.14951996489051864 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 6489 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +COLLISION_ENERGY: +NUM PEAKS: 3 +89.03883 0.03934584172985326 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +98.99973 0.020659851735497302 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +125.01533 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +SCANNUMBER: 5946 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +COLLISION_ENERGY: +NUM PEAKS: 7 +113.01541 0.06685771810840598 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +129.01042 0.014033865663110278 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.011 0.014308758850154688 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" +138.99484 1.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.00452 0.04820314971964042 +156.02116 0.3403992793088365 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" +178.04784 0.020340776191570098 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + +SCANNUMBER: 3629 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +COLLISION_ENERGY: +NUM PEAKS: 13 +91.05442 0.04019722871355293 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.0575 0.013604320802102221 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04929 0.04192322237198072 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 0.3286417981363147 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02845 1.0 +105.0335 0.023470604776542 +105.04477 0.031698164434834045 +106.02882 0.9004741634263883 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +109.02843 0.012658902927401603 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" +117.0574 0.010840791629900415 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +124.03935 0.9081441689534466 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +134.0237 0.07082876785385295 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +152.0343 0.01519941044710993 + +SCANNUMBER: 1562 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +COLLISION_ENERGY: +NUM PEAKS: 6 +93.03366 0.010763395826218252 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +111.04436 1.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +153.09126 0.2291086225801233 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.06589 0.7059092624880916 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" +199.97662 0.024153829561591143 +210.11256 0.03437168586989736 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + +SCANNUMBER: 4942 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI: +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +COLLISION_ENERGY: +NUM PEAKS: 12 +88.11217 0.4090381168471153 +114.09161 0.021176617797889992 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +123.99487 0.020075755810973876 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00258 0.04418489955466339 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +127.01831 0.2099731174028709 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 0.13200093979269983 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.99777 0.09940171412331385 +159.97182 1.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.98734 0.08492012094839194 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" +172.9666 0.029986175995484737 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.50816 0.013481898674106913 +187.96652 0.0706109118451818 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +SCANNUMBER: 1410 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +COLLISION_ENERGY: +NUM PEAKS: 16 +85.07622 0.8602615065133653 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" +94.05271 0.013837459058615428 +109.07641 1.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +123.0557 0.014917890453651599 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.06345 0.126310853233033 +137.07117 0.5882179523314316 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.0789 0.5344377383185442 +139.08681 0.030054458925788778 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" +150.10287 0.36133221888535766 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 0.35115478192132127 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +166.09756 0.03124827892300266 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 0.20300609382744847 +168.11327 0.011664447489738331 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" +180.11363 0.04296375128372096 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" +182.12914 0.8471958998681453 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" +195.16029 0.05553206791653303 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + +SCANNUMBER: 3089 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +COLLISION_ENERGY: +NUM PEAKS: 3 +109.0651 0.49872760926179427 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +151.1118 1.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" +208.13309 0.04538428391372575 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + +SCANNUMBER: 2984 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 0.11916684890622546 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 0.5805477976630306 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05421 0.013745278229228785 +96.05572 0.9881655878405913 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 0.030261240006127104 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 0.12701960769201867 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +113.08218 0.10434234319289487 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 0.8379653491147975 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 0.3997635863203762 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +140.09331 0.010362847792557112 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" +144.05919 0.3440760743383259 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 0.32636142584230804 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +184.06534 0.014857742355331495 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" +186.08095 1.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +228.12772 0.02277793780605408 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + +SCANNUMBER: 7002 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI: +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +COLLISION_ENERGY: +NUM PEAKS: 46 +120.04499 0.01872455263180642 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" +129.04543 0.02980629777459355 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" +130.0406 0.01651168626205103 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" +133.05293 0.024196398404641606 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" +134.06076 0.08850914266837058 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" +141.04556 0.010275221496473433 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" +143.06114 0.04968657949914105 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" +145.02927 0.027471099882529167 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" +145.0527 0.02937873250512032 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" +155.06116 0.010905169330503945 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" +156.04523 0.07929149691314913 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" +169.04019 0.04121006358107273 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" +170.04799 0.010758847550619757 +171.03239 0.022575584031232686 +171.05582 0.0358236556968343 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03992 0.11252050916471686 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04782 0.017685956128270584 +177.05542 0.021885629234390077 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" +182.04868 0.018305004994107667 +182.0724 0.01914190794831684 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.05617 0.2523844624810537 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" +199.05089 0.045313399830402036 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" +200.03506 0.06422204480428022 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04263 0.11322624867411546 +201.06636 0.031952016478237706 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" +210.04311 0.12368963396629613 +210.0668 0.02143864626296304 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" +211.05078 0.022249491913905167 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" +216.06657 0.07318838791357044 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" +246.07988 0.01145581777526503 +272.0834 0.08032539558556712 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" +273.06769 0.049824319907516616 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" +273.0907 0.07318312634271842 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" +274.07443 0.013900067987011938 +275.08304 0.016316005936555227 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" +287.08322 0.0284302717212991 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" +288.06744 0.010784278476404422 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" +300.07855 0.0779640151147392 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" +301.08551 0.2030306773383016 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" +312.07855 0.013731196617762035 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" +315.10245 0.012852389009981575 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" +316.10916 0.018296423622599048 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" +328.07382 0.23590635005205823 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" +329.08087 1.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" +344.10461 0.1702719493005055 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" +372.10004 0.01046326001668419 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + +SCANNUMBER: 7850 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +COLLISION_ENERGY: +NUM PEAKS: 8 +91.05441 0.4981558919976735 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 0.015850055926064355 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06546 0.027892451321400315 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +120.081 0.01661696562126278 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 0.49557956147312504 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09673 0.022314883175755897 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" +133.08878 0.023527986257502232 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +148.11217 1.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + +SCANNUMBER: 6328 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +COLLISION_ENERGY: +NUM PEAKS: 27 +96.04461 0.10028461754868344 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +111.99506 0.022371351692241578 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" +112.03961 0.09586548834581195 +114.01087 0.031271294557437004 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" +130.00558 0.04371843463926604 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +139.99011 0.20793609762639223 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" +152.06248 0.011416396172360012 +216.08105 0.010343052498075768 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +227.07349 0.0159858173454996 +228.08148 0.016431581284526046 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" +229.08876 0.015909308167891465 +230.03716 0.013173040074280358 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" +238.04195 0.01005252210203598 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" +242.08464 0.03084410411587 +243.09259 0.11595212945148373 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" +244.09969 0.0541051092965126 +253.07672 0.07235144056216694 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" +254.08458 0.11198012738011276 +264.05807 0.02018155338168009 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" +270.07944 0.03203365994857016 +271.08762 1.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" +272.09424 0.9331838024788632 +279.0686 0.011676084338673584 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" +289.05276 0.21215773431958038 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" +305.04871 0.01833033800186996 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" +306.05643 0.012425669800362166 +307.06335 0.5040821650631832 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + +SCANNUMBER: 2756 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI: +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +COLLISION_ENERGY: +NUM PEAKS: 12 +85.07622 0.04052301304033406 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" +100.07591 0.04033452305969627 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +118.08654 0.7533925863718012 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" +120.04464 0.35344810693540485 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +126.01047 0.046468845498868594 +138.05496 0.025492803321902627 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" +144.06567 0.041376350106142254 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" +164.0705 0.02131569738960039 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" +192.0659 1.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" +237.07993 0.04785732614831922 +237.09068 0.14677397531900996 +237.12401 0.08768283294842186 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + +SCANNUMBER: 6914 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI: +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +COLLISION_ENERGY: +NUM PEAKS: 75 +87.03558 0.022488882053200106 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" +92.03108 0.023797518353678732 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +140.99028 0.02045142927552671 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +168.00159 0.06340004247060047 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +168.98535 0.055975115374095205 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" +169.00954 0.06125990871442541 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.99326 0.030423718519541284 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" +176.0387 0.013021914305513926 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" +176.96758 0.540141926959306 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" +183.0123 0.05835338161232731 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" +183.99632 0.017841147719914255 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.01216 0.01998018912525419 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.98845 0.029841277054253133 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99637 0.07132876177226495 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00471 0.01149262313634024 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" +201.9623 0.033782915807714795 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" +203.97847 0.09771384078418556 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" +204.96245 0.4002764521493532 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" +206.02895 0.02021810313714421 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +207.03662 0.03750564745381759 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" +209.02803 0.08406775721148174 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" +209.99982 0.024810127577838736 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" +211.00719 0.10322868321039289 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +212.01517 0.014623082159638773 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" +213.00288 0.06835822291122857 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" +214.01096 0.01114481863043674 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" +215.02534 0.012104776544343764 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" +220.9915 0.02087635375038997 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" +221.97609 0.012699452338985302 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" +222.00006 0.03964556273982563 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" +223.00748 0.016324746290595035 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" +223.9912 0.2711697591847043 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" +226.03568 0.02184526894114501 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" +227.98999 0.012423742988199989 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" +228.9734 0.03378837756189041 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" +228.99759 0.18564589831000217 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" +229.9576 0.06367400406004958 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" +230.96507 0.07956901953210681 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" +231.97353 0.06769997229798282 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" +232.98094 0.13856535884598814 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" +233.00957 0.041691754324180014 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" +233.99303 0.014086519429425834 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" +236.01566 0.010987083169844826 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" +239.00291 0.01739874563168901 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" +240.99757 0.8985254137606493 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" +242.00581 0.2794355779540881 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" +246.98367 0.02202638070960858 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" +248.98016 0.018271533948953134 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" +248.9865 0.01061502847540157 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" +249.9944 0.024643653310565828 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" +251.02658 0.0183980281756605 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" +252.03403 0.15750650385687232 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +256.96869 0.10149599631571911 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" +257.95212 0.026389448415261103 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" +258.96021 0.1310956453652428 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" +261.00433 0.10637814913822258 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" +268.00449 0.012442094482230074 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" +268.99277 0.015440815994812644 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +270.00082 0.023529892399073337 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" +270.98462 0.0960386115434393 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" +274.97897 0.0803137843314944 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" +276.97476 1.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" +280.02945 0.027867617565350982 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0246 0.08652336188884063 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" +284.96323 0.025609072978648475 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" +288.01102 0.4137982261970199 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03122 0.06976560772720242 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +298.97946 0.018685097975131106 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" +302.03137 0.6382872463233655 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.0383 0.03957761851788091 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +316.00662 0.08133316613083218 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" +318.00153 0.10574130860134526 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" +320.04153 0.012683504016792491 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" +338.00775 0.0896418050529528 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" +345.99677 0.5719640730179731 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + +SCANNUMBER: 5260 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 +COLLISION_ENERGY: +NUM PEAKS: 4 +283.92297 1.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" +450.93774 0.855615737797753 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" +463.96796 0.012531684015215998 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" +481.97949 0.2617417848217309 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + +SCANNUMBER: 9818 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clofentezine +RETENTION_TIME: 7.397017 +PRECURSOR_MZ: 303.0207 +COLLISION_ENERGY: +NUM PEAKS: 5 +92.0498 0.015940021609692177 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +102.03414 0.13728009551943723 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" +120.04463 0.1780321099335617 +130.04021 1.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" +138.01057 0.8960144917124532 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + +SCANNUMBER: 5584 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +COLLISION_ENERGY: +NUM PEAKS: 68 +89.03882 0.015297895243973585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05441 0.17819344731166367 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 0.11191364180240365 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +92.06236 0.020025384022966417 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" +93.0575 0.48458701985182534 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 0.03365248707058201 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 0.06758442679259624 +104.04984 0.0353477680154593 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 0.04592031190238064 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 0.20451946266189522 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" +107.07314 0.022405861372797715 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" +108.06842 0.0608604027134999 +108.08108 0.323274992096119 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" +109.0761 0.026569192897872088 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.06014 0.02278546750944603 +115.0543 0.020803527747736823 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 0.06942151041593193 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 0.05719667829973825 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" +118.05279 0.21322420511873472 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 0.07596647960560535 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" +119.06059 0.2193186668325306 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" +123.09197 0.022267539638642562 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" +124.07606 0.03443716519957078 +130.06528 0.011766141367743628 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 0.08412379776886127 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.06825 0.11799552326134924 +133.07642 0.19613460066576419 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" +134.06033 0.04602840438337606 +142.06525 0.03569213722468708 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 0.1086218898755025 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 0.01705174155002297 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +144.05594 0.011676125369445749 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" +144.08099 0.1285098682022883 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07616 0.053885323160182005 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" +149.07127 0.015346628464218977 +156.06825 0.01032588539497756 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.0762 0.020150209464296718 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +158.0838 0.011089555719750274 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" +159.09198 0.05886704301170813 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" +165.06998 0.018516119856118524 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06058 0.017578524454580302 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" +167.07332 0.06644163888476162 +168.06824 0.031980412421059666 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +168.08109 0.0547293605499208 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.07619 0.03516950702561431 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" +170.0843 0.01247100205455104 +171.09184 0.014582042101471725 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" +181.07629 0.02507049370233053 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" +182.08427 0.03299037482258634 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 0.014858563431385427 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 0.03784348294248741 +183.09206 0.035630274126806645 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 0.08926997697141602 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.10789 0.055226036339715005 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" +191.07323 0.011032272811742532 +193.07642 0.07555481213984822 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +194.08405 0.13681961508450724 +196.08698 0.016514393674159307 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" +197.09528 0.026281679112263933 +198.10313 0.040580848687198495 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" +199.11044 0.012949112808061282 +207.0918 0.072767552860124 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.10004 0.04070836117325411 +209.10754 0.10042774698567017 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.10275 0.25247521094369807 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" +211.11086 0.04270330867420175 +224.1181 0.05570897155989114 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" +226.13422 1.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + +SCANNUMBER: 614 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyromazine_1 +RETENTION_TIME: 0.7250975 +PRECURSOR_MZ: 167.1043 +COLLISION_ENERGY: +NUM PEAKS: 9 +85.05116 1.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" +108.05576 0.640200568887577 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 0.08748886558054468 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +125.08251 0.3130673722418703 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 0.04367854865148345 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 0.05968751592200021 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 0.012904506650784197 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 0.06174837178331673 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +167.10403 0.09604853289199745 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +SCANNUMBER: 946 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyromazine_2 +RETENTION_TIME: 1.057777 +PRECURSOR_MZ: 167.1043 +COLLISION_ENERGY: +NUM PEAKS: 12 +85.05095 1.0 +100.08693 0.016329543594352763 +108.05576 0.6915300723664094 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 0.09535502163579589 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +112.06189 0.012678792595955758 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" +125.08213 0.2960969085984143 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 0.0346790458629455 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 0.07036189381935887 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 0.012311246598655214 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 0.051990771197983746 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +155.01868 0.010105970614851948 +167.10403 0.10439541772065887 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +SCANNUMBER: 7508 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimoxystrobin +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 327.1716 +COLLISION_ENERGY: +NUM PEAKS: 25 +89.03882 0.06228058002787026 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05465 0.27470511751569887 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05786 0.13690313627856265 +106.06546 0.01474418252103388 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +116.0497 1.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 0.04829087686360482 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 0.014641097551731978 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.06523 0.016926225445894966 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +121.08883 0.2313756129415949 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" +122.09238 0.1429886478260616 +134.06033 0.1305997935968375 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +135.08092 0.01854013492003335 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" +148.07639 0.0135694336740346 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" +148.11266 0.3897269531045018 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" +149.10986 0.012576366254832107 +149.11572 0.38459556058282657 +178.0778 0.03019666606417156 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +180.08119 0.048350348961279 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +193.10162 0.024419942976753407 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09711 0.025743721903806797 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" +195.10469 0.05201452984974549 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" +221.09647 0.02457060562419465 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +222.09152 0.01094636433073483 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" +222.10396 0.01549049904086666 +223.09956 0.16780647079745087 + +SCANNUMBER: 11226 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenazaquin +RETENTION_TIME: 7.977267 +PRECURSOR_MZ: 307.1813 +COLLISION_ENERGY: +NUM PEAKS: 14 +91.05441 0.04119754095918482 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 0.01522810185752262 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 0.013272629763398429 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.0702 0.1898221101801244 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +117.06997 0.03748274400881918 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 0.1474963087903757 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.10135 0.015892685114990285 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +130.02905 0.029748377026440977 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" +131.08598 0.4379320204986278 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.10155 0.10052918372954524 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +145.10149 0.017697943185166303 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10915 1.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" +147.05551 0.8722382137855921 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" +161.13255 0.7659272384786258 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + +SCANNUMBER: 5614 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenhexamid +RETENTION_TIME: 6.679342 +PRECURSOR_MZ: 302.0717 +COLLISION_ENERGY: +NUM PEAKS: 6 +95.01299 0.027842740590056453 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" +97.10134 1.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +142.00574 0.11759239611427823 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" +143.0134 0.28111023049947176 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" +177.98218 0.040649016610068416 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" +302.0708 0.012309401108270992 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + +SCANNUMBER: 10879 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenpyroximate +RETENTION_TIME: 7.825895 +PRECURSOR_MZ: 422.2081 +COLLISION_ENERGY: +NUM PEAKS: 90 +91.04206 0.021186205588930945 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" +91.05465 0.01903663057528064 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0498 0.015745834480210247 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +93.05774 0.046800478249917 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.04169 0.019516927364581892 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 0.011201239327311579 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +95.06073 0.06296520335047859 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" +96.06861 0.16582394779541978 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" +104.04984 0.04174021491800032 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +106.06546 0.03929330477048726 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.02439 0.01390131525909184 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" +107.04966 0.07731054625814687 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" +109.04004 0.026651893276078364 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" +110.0716 0.0477903385113816 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05566 0.04806433211903532 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" +112.06348 0.02584104456561689 +113.07121 0.029771218928613175 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" +117.05774 0.08539784643897187 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 0.03717748519473925 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.0638 0.01771729569386547 +121.07632 0.03798869300560394 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" +122.07175 0.18237542403024487 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" +123.05569 0.10571969735736218 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.05084 0.024516502728355087 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" +129.05762 0.04218944952242339 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.06567 0.11599786909820732 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.06102 0.011575601497664142 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" +131.07352 0.029262912307861086 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 0.02235328189938258 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" +132.06866 0.03679181136168539 +135.04469 0.29749511309238774 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" +136.05099 0.01486352478950881 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.05911 0.01714812155476829 +138.06671 1.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.0507 0.01864736573819462 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" +141.05769 0.01552373088082122 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.05298 0.011475053384763694 +142.0657 0.03534661178894305 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" +143.06068 0.04186212950489211 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +143.07355 0.03853326876708083 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" +144.0448 0.1660842955877513 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" +144.06847 0.011532329899076627 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" +144.08099 0.04646795127653909 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0527 0.02088797270406015 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" +145.06537 0.01558998490521455 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +145.07661 0.14301496748435624 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" +146.06033 0.025817164388803035 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" +146.08401 0.040820379235162824 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" +155.04976 0.058876306609260874 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" +155.06065 0.05019218155829106 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06877 0.01360003002079371 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.05295 0.012165962560551061 +157.0614 0.1134231192071494 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" +157.0762 0.0790496695109214 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +158.06033 0.011466434975086513 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" +158.08434 0.20384442118670834 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" +159.06828 0.19612196701555065 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" +159.09198 0.0343940979694129 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" +160.07613 0.012328275942804643 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" +169.07677 0.044681606320741654 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" +170.06049 0.08537791636659339 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" +170.0843 0.011842772197656762 +171.05582 0.022369620967728904 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" +171.09184 0.03351340423052594 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" +172.07626 0.011369477866218222 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" +172.08717 0.016213203654995723 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" +173.07166 0.11016571944957808 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" +174.07939 0.03352220219040473 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" +174.10281 0.022365850413495137 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" +183.0555 0.010813231341636812 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" +185.0714 0.05069276752037401 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" +186.05576 0.014951504388296703 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" +186.10275 0.15035605702729862 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" +187.08711 0.05512280964464681 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" +187.11115 0.032237340947698284 +188.08208 0.012242091846032829 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" +188.09454 0.010174032623912532 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" +189.10245 0.0309697165243462 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" +197.0715 0.02892984668387835 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" +198.07919 0.04765603496057885 +199.07426 0.026696780826480353 +199.08707 0.06609530201510987 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.08215 0.11462000085106795 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" +201.10309 0.04300299148590899 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" +202.09793 0.14185040487672712 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" +214.09836 0.8759306311387092 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" +215.10576 0.2780740655354645 +230.09335 0.051205921996569516 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" +231.10078 0.13865279533629124 +366.14682 0.0486606183385753 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + +SCANNUMBER: 1609 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +INCHI: +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flonicamid +RETENTION_TIME: 1.603478 +PRECURSOR_MZ: 230.054 +COLLISION_ENERGY: +NUM PEAKS: 22 +98.04052 0.264608731861671 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" +101.01998 0.02279809854365205 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +126.03515 0.0472929640833497 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +128.0309 0.19776849431429155 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" +129.03873 0.15639217878208786 +134.04785 0.032854879551754104 +135.03584 0.018600952477057706 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" +136.04333 0.015014866386157375 +140.03102 0.012629039200004617 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" +144.02579 0.10078607077067885 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" +146.02148 0.30426746868142734 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" +147.02966 0.12652981418285245 +148.03722 1.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" +153.04604 0.03119483911406447 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" +155.04199 0.13127855817827877 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" +156.02586 0.010914958255019777 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" +164.03217 0.0754116916025424 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" +174.01654 0.24042306896565593 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" +175.0481 0.02673815870175464 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" +176.0318 0.2947425232159943 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" +183.0369 0.17747846992960567 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" +203.04269 0.1331619310684473 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + +SCANNUMBER: 7721 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluoxastrobin +RETENTION_TIME: 7.061409 +PRECURSOR_MZ: 459.0882 +COLLISION_ENERGY: +NUM PEAKS: 85 +90.03426 0.03451213255415572 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.0339 0.010700410247155965 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +95.04953 0.016644745984629398 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +104.04984 0.017509367057594642 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.04505 0.012718122860757677 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +106.02911 0.015759049443706437 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +111.04436 0.01741531778183334 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.05279 0.014393227398371788 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03689 0.01892787777282358 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" +120.04464 0.06605196551789999 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +122.04026 0.019822663109303303 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +129.01041 0.04350358579329049 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" +129.04503 0.038514100475976275 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.02905 0.043009234348007346 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" +130.04021 0.08549421643056654 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +132.04463 0.015655516207364165 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +134.04034 0.01237261690792589 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.011 0.2907393735185428 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99483 0.02429263814145986 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00627 0.13068831819741522 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +144.03229 0.013557716815523136 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" +145.04005 0.12601852138468458 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" +150.03526 0.1552329399026445 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" +151.00616 0.01401242003671083 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" +154.04019 0.011212412396853695 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" +157.04028 0.01164867458357839 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" +159.036 0.012646334548026711 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" +160.02722 0.018607530659866315 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" +160.04352 0.013605400061777465 +161.03488 0.04255479457016913 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" +162.03548 0.018519540581142857 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" +162.04268 0.02682301151313298 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" +162.0554 0.015063559001101852 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.00633 0.025679403933077487 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" +163.05046 0.022192862924497795 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" +164.03441 0.10121598864032277 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" +168.00159 0.06118708890488576 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" +170.03549 0.02512393363071697 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" +175.03069 0.05143626021089957 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" +176.0387 0.020587439152818878 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" +178.02998 0.1401909832561993 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" +179.00104 0.05237583091678944 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" +183.99632 0.022614899170351033 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +188.03847 1.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" +188.05785 0.012126560819519572 +189.04591 0.012079404459964185 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" +190.04181 0.017042150277307055 +191.02574 0.02378761724052312 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +202.04166 0.0160148529360432 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" +205.04123 0.04579251333517305 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" +205.06093 0.031825668997920775 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" +214.00674 0.030455236693970374 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" +214.0412 0.012906748298979222 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" +216.05721 0.010389942259803879 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" +218.03612 0.012958251473800888 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" +223.00748 0.013550472123412672 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" +223.9912 0.015223469114231012 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" +225.05933 0.011957825354183119 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" +228.04449 0.014819873902840775 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" +229.02827 0.017948922286187732 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" +230.03622 0.09542866513913431 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" +240.04454 0.018714620381426454 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" +241.05283 0.016964302767538245 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" +244.05261 0.011690298632794877 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" +246.0312 0.03610701859185578 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" +251.06181 0.010936982374981311 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" +252.06947 0.01022107507279269 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" +255.03178 0.013568254549501993 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" +257.04721 0.012066890900864291 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" +266.01273 0.029857352012344955 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" +274.06223 0.015431457638638709 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" +277.06509 0.015214248596999512 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" +278.07285 0.029192816163303263 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" +279.05734 0.018070369670294063 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" +280.06467 0.032027993490314835 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" +304.0531 0.01682336057557103 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" +306.0679 0.40147580964373897 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" +313.04251 0.011510235103431151 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" +315.03339 0.039928659540963134 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" +318.06851 0.03516323279237437 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" +331.0636 0.04004338911965794 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" +340.02972 0.05851195341267808 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" +342.04449 0.01554368450551354 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" +367.03973 0.028525645880766858 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" +383.03424 0.01378177538424859 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + +SCANNUMBER: 3979 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flutolanil +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 324.1214 +COLLISION_ENERGY: +NUM PEAKS: 12 +111.04436 0.25241563953569396 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +121.03985 0.21299820544778994 +130.02905 0.15084320600713577 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +145.02599 0.05506417661718434 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +166.06538 0.010584819617558111 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +173.02094 0.20755478481758358 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" +194.0601 0.01275722846207767 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" +214.06641 0.024100021331730254 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" +222.05511 0.013632406953666954 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" +242.05533 0.010152848941091152 +242.06139 1.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" +262.06796 0.0551730952516372 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + +SCANNUMBER: 3970 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Furalaxyl +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 302.1392 +COLLISION_ENERGY: +NUM PEAKS: 1 +95.01299 1.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + +SCANNUMBER: 2732 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +INCHI: +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Imazalil +RETENTION_TIME: 3.913752 +PRECURSOR_MZ: 297.0566 +COLLISION_ENERGY: +NUM PEAKS: 17 +102.04659 0.010254410864417222 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +109.0761 0.04559902717875935 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" +122.99966 0.02081184412813209 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +129.07021 0.021367077619009186 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 0.021536981773873195 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02319 0.018664851074886763 +141.0703 0.08325205164495765 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01559 0.012786118104671786 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 0.024799363000903532 +158.97626 1.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03893 0.02139795809900257 +172.99223 0.21369956516347216 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +175.03131 0.015018739899253357 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.0387 0.11093535620572158 +186.97179 0.01720436430994061 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +200.98682 0.017493115252348885 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +255.00883 0.050627993315052744 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + +SCANNUMBER: 2109 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +INCHI: +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Imidacloprid +RETENTION_TIME: 3.079668 +PRECURSOR_MZ: 256.0602 +COLLISION_ENERGY: +NUM PEAKS: 36 +99.05553 0.012949531490674418 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" +105.04505 0.013887767895096504 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 0.015390418774016998 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.06065 0.01835465675925273 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" +113.00283 0.012041597318450689 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" +119.04804 0.012631782850239288 +119.06059 0.019795853578481223 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05593 0.013839624161697242 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" +126.01085 0.07643922151016697 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01869 0.01516669201292631 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" +128.02625 0.07459899810058812 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" +131.06062 0.018451793821346534 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" +132.05562 0.011180107689035662 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" +133.06364 0.04480482388880724 +133.076 0.035864532596564296 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" +134.07159 0.03915784715950557 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" +141.02173 0.03785400157968085 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" +146.05891 0.018780587200620317 +146.0717 0.08982544498261587 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" +147.06651 0.11863493824716596 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" +148.08702 0.04699876213965477 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" +158.07153 0.05994886002719271 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" +159.06667 0.01106229714142335 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" +159.07906 0.07508723219694298 +166.01717 0.012297042303898538 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" +167.03738 0.03880583150882744 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" +173.08266 0.1436164383096112 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" +174.09048 0.13630085642037748 +175.09782 0.7886861093718007 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" +180.03256 0.014027384721954363 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" +181.02791 0.04547402178305698 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" +191.09306 0.02854696831830824 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" +194.04849 0.020683963860481727 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" +208.05171 0.02588745184564666 +209.05724 0.37285537367608274 +209.05885 1.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + +SCANNUMBER: 7168 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +INCHI: +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mandipropamid +RETENTION_TIME: 6.964275 +PRECURSOR_MZ: 412.1314 +COLLISION_ENERGY: +NUM PEAKS: 5 +204.10207 0.03220650744681239 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" +328.11053 1.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" +356.10495 0.4356183094333575 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" +412.04471 0.013093932914947167 +412.13226 0.1717277915985241 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + +SCANNUMBER: 7089 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI: +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mepanipyrim +RETENTION_TIME: 6.936112 +PRECURSOR_MZ: 224.1185 +COLLISION_ENERGY: +NUM PEAKS: 102 +89.03882 0.02423284412977277 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03403 0.11675444584715404 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 0.013108880226110875 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +91.05441 0.032319984439230454 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" +92.0498 0.054177253355525166 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.0740991702984186 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.04169 0.042523166414222664 +94.06544 0.1989857766246285 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 0.3583081279723384 +96.04461 0.03916890611950124 +104.04984 0.4620601304563649 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 0.22482637018253734 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +105.05748 0.013149168827416187 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" +106.05285 0.022554542802141555 +106.06546 1.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" +107.06065 0.07665627845382467 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +107.07314 0.03714131198799512 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" +115.05464 0.14250462428818006 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 0.05687757343440838 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" +117.0574 0.029228536997209967 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.05279 0.01649869755384478 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" +118.06553 0.09790607958741473 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06059 0.2818456564296766 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" +121.07632 0.2209742645784304 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" +122.06017 0.02559520786763302 +124.07606 0.026726099536830996 +128.04958 0.01644501065024491 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06239 0.012592249185186461 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04503 0.016059926577303426 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" +129.05762 0.010477003922235878 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +129.07021 0.03794169658485707 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.04021 0.023664540615313753 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" +130.05293 0.01061628068000413 +130.06528 0.029594929033034217 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 0.3159920262299407 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" +132.06825 0.09004047973792546 +139.05466 0.03556673038511968 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.08679 0.0416103485113924 +140.0497 0.12463634852600873 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 0.02027861160607792 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 0.21246334439989378 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 0.3069120998287828 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 0.03877524900697967 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +146.06033 0.011240144986495823 +146.0717 0.02730077427196155 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" +147.07945 0.09285032859570613 +149.07127 0.02215428023289435 +152.06248 0.04249210671344891 +153.06992 0.035022412642600566 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.06532 0.029722962460205636 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 0.02235071058786316 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06825 0.016079836641901983 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 0.04398868771030884 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.0762 0.03231628350957566 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +157.08888 0.010085689170255319 +158.08434 0.011307230192390251 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +159.09198 0.0453333900496899 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +160.07613 0.06252252179660178 +165.05745 0.012842600679809246 +166.06538 0.07772355161072891 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.06058 0.036720202409932956 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" +167.07332 0.09266884250098895 +168.06824 0.2478221200161829 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" +168.08109 0.010309337754710627 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.06438 0.013422053830443453 +169.07619 0.027768684213633026 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" +170.0968 0.010582175910527075 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +178.06569 0.02298413172536216 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" +179.06082 0.012770409127935423 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +179.07304 0.07373188816558877 +180.08119 0.21099590236816398 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +181.07629 0.20035568276343077 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +181.08871 0.026149176135581074 +182.08427 0.38312075318322114 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 0.014020526948670635 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 0.05239991702422019 +183.09206 0.17108929321987815 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 0.14450579659278362 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +184.09952 0.017187445247322353 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" +185.0714 0.01771026012007502 +190.06572 0.031449891192668146 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" +191.06046 0.012013686131557837 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" +191.07323 0.013465153264397975 +192.06876 0.245417077907099 +193.07642 0.015963702406278875 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" +194.0717 0.01570182649779434 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" +194.08405 0.021355301052357004 +195.09225 0.07798256983935342 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" +196.0995 0.04702738519294586 +197.09528 0.014964732482750388 +197.10789 0.034406371820315834 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" +205.07669 0.3562916366297967 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" +206.08452 0.5658688180654838 +207.0798 0.029387817513998413 +207.0918 0.27605580964441656 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.08714 0.29641003264875815 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" +208.09923 0.04196165574533257 +209.09537 0.3569481065950192 +221.09558 0.02495218305191589 +222.10307 0.24744200174758835 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.11121 0.09626848848598622 +224.119 0.6522886642679645 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + +SCANNUMBER: 1471 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dinotefuran +RETENTION_TIME: 1.502809 +PRECURSOR_MZ: 203.1141 +COLLISION_ENERGY: +NUM PEAKS: 13 +87.07939 0.19228179761836983 +100.0872 0.13290371089319716 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" +101.09495 0.01291578442243616 +112.08705 0.09315053142506505 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" +113.09509 0.47194576310398145 +114.10273 0.4849356515232438 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" +127.11057 0.04565348428859711 +128.11842 0.062536543663069 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" +129.08989 1.0 +129.12611 0.11575496157888505 +157.12112 0.3119163745432889 +173.11627 0.04246249388867953 +203.11415 0.36103467253714916 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + +SCANNUMBER: 8648 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +COLLISION_ENERGY: +NUM PEAKS: 33 +89.03882 0.027588117923076774 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +92.0498 0.03898494111098262 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.023584272349700213 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06045 0.03374088832352993 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" +116.0497 0.53607283069089 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" +128.04958 0.020219150641810908 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" +159.04192 0.017681895424708494 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" +171.04201 0.027321064216371323 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" +174.05289 0.016552674751125547 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" +176.03242 0.03135700523523267 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" +177.04025 0.035617859375888135 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" +178.04784 1.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" +190.065 0.011004817746870326 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" +191.07323 0.025735647210783287 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" +204.02695 0.013657469565677571 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" +218.08452 0.3126505545896977 +219.09236 0.013006740533558606 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" +220.05638 0.010439839904977882 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" +221.05324 0.08081755674768766 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" +233.05731 0.014650958355301972 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" +238.06659 0.01587230030752827 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" +240.06252 0.10952436019811955 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" +245.07082 0.05440129008990645 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" +247.06392 0.06710692144406964 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" +247.06705 0.34654971511004573 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" +260.0687 0.08543562584648674 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" +267.07318 0.6295524081874256 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" +273.06406 0.020712832494115017 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" +273.07617 0.019218066746766446 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" +286.07156 0.035101637210724485 +287.07932 0.5278637467488049 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" +288.0871 0.14096491159297292 +330.08609 0.050859030923349216 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + +SCANNUMBER: 3592 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metalaxyl +RETENTION_TIME: 5.550616 +PRECURSOR_MZ: 280.1547 +COLLISION_ENERGY: +NUM PEAKS: 24 +91.05441 0.010171945728385081 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06991 0.0555890574741937 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.0574 0.01062677264278952 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06519 0.022575716548382634 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0857 0.025265106226661345 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 0.010706787336623187 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 0.02098823995548047 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06528 0.05723166083127676 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.0731 0.03667671973105108 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08089 0.2027650738723528 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 0.13109306293759201 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +134.09659 0.2720468480432612 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08099 0.048579123208193506 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.08881 0.30019696307527205 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +146.09682 0.09074388030697768 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10434 0.015349630613348094 +148.11217 0.2806186243346212 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +150.09151 0.027811639188733136 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" +158.0966 0.013178656509736656 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +160.11201 1.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +162.12798 0.2239977132970235 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +164.10716 0.01736356188085053 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" +192.13879 0.07643518735135683 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +220.13348 0.016948680093538795 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + +SCANNUMBER: 4181 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: 6.259462 +PRECURSOR_MZ: 289.1221 +COLLISION_ENERGY: +NUM PEAKS: 18 +89.03882 0.016212015667802775 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.99973 0.010033903599337684 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +115.05431 0.02930353188983887 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06212 0.032451673895196 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01308 0.01647012806797858 +125.01533 1.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +128.04958 0.015598696376889714 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +130.06528 0.023030052990786736 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +137.01562 0.014681654462476608 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +149.01559 0.01638823698519188 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.0106 0.031432700042293114 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03107 0.18375667913346105 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +153.06992 0.011116455339298597 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.02652 0.07679552245819754 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" +166.04185 0.013337880534385962 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" +168.09337 0.010771959940402642 +175.03131 0.014301569268107949 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +178.04208 0.03221982192663112 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + +SCANNUMBER: 3029 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +COLLISION_ENERGY: +NUM PEAKS: 7 +102.05517 0.1003566544710192 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" +132.08089 0.031101585016665198 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 0.024847494762909546 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +160.07613 0.011012092612962576 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +192.10234 0.02115569826307081 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +219.11325 1.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" +279.13367 0.04839416022477328 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + +SCANNUMBER: 7968 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +COLLISION_ENERGY: +NUM PEAKS: 3 +265.95453 0.0514786212309166 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" +308.00125 1.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" +376.03964 0.06866918824396646 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + +SCANNUMBER: 2214 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +COLLISION_ENERGY: +NUM PEAKS: 16 +85.05116 0.012785271103553921 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.0628520496919669 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 0.3872046829164587 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.10296354396404707 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 0.13974597360544586 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 0.0591610579967108 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.4944629336556637 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.024990230838098464 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01125607766690067 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +114.06643 0.21116639867320589 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 0.15576070515934554 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 0.03943681310108531 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 1.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 0.014016910263226821 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 0.6188986022397905 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.0935517290460285 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometon_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +COLLISION_ENERGY: +NUM PEAKS: 22 +85.05116 0.015762458152346545 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.13895761668884227 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 0.3373851934074446 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.3089096376988501 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 0.2551128904894352 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 0.03784803725655044 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.9225414588228376 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.0240796417960802 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01107474717304665 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 0.011826950643272863 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +114.06643 0.43453976576534054 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 0.013213663778744932 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 0.013126766906297238 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" +128.08185 0.3207474988131961 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 0.01292480712260313 +138.07761 0.07375904031186924 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 0.6563769575493689 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 0.016160342139992175 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 0.026583478838522318 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 1.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.010648000733555077 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 0.018876120886471906 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 1328 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pymetrozine +RETENTION_TIME: 1.373368 +PRECURSOR_MZ: 218.1044 +COLLISION_ENERGY: +NUM PEAKS: 2 +96.04461 0.02528030452834391 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +105.04506 1.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + +SCANNUMBER: 3243 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.04956 0.015248547081840709 +95.04928 0.038363989068057075 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" +97.02871 0.19755458226769554 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" +97.06489 0.03526590616063618 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" +105.04477 0.019155573478770904 +107.04936 0.18183545940012485 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +115.03907 0.06505233904814019 +125.05998 1.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + +SCANNUMBER: 3684 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +COLLISION_ENERGY: +NUM PEAKS: 43 +91.05441 0.02015693199962853 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 0.07535664320999859 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 0.05982543805252736 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04928 0.06475470855913747 +105.04505 0.0403631439724152 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.06065 0.5097595317054465 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +115.05464 0.048770247478333285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 0.014196676522661298 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 0.022290350412064456 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.05279 0.03523128634210786 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 0.07050750882995263 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.06059 0.13951647209315562 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" +125.07124 0.1990987307036701 +129.07021 0.027989302201571566 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.06062 0.038227628539844884 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.08089 0.012217463983679192 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +139.05466 0.013528850503434619 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.0497 0.024918291108335055 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 0.026073898989535868 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 0.09524710386540726 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 0.19357068605511568 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 0.048187350774549366 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +154.06532 0.011264293439023148 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 0.01129470023097179 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06825 0.02681691815929564 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 0.06318156899046455 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08434 0.017633318055043784 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +158.0966 0.018753576168264896 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09198 0.07916355858325319 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +166.06538 0.051828227089306095 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07332 0.0663106226052779 +168.06824 0.5144724346703334 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +173.10771 0.02502628764525609 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" +173.50755 0.01449572657254042 +181.07629 0.15136381202311516 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +182.08163 0.035324753525240636 +182.08427 0.5693432132939094 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" +183.09206 0.6101912182788258 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" +184.08679 0.01741987136279347 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.09505 0.04563804833331835 +198.10313 0.03738372772290575 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" +199.11044 0.0116011647448975 +200.11862 1.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + +SCANNUMBER: 10159 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI: +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +COLLISION_ENERGY: +NUM PEAKS: 21 +91.05465 0.03457004232490822 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04953 0.048408325529393975 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.04461 1.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" +105.04505 0.02577508813473676 +105.0702 0.03704811934185523 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05464 0.0375391888957092 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04944 0.2278825363567483 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +128.06239 0.04832089068714812 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 0.31303672727660786 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.06531 0.03898516403795064 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +134.07285 0.08674310739029015 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" +141.07028 0.0832027325545055 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +153.07043 0.010015351943690229 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +155.06065 0.010423040499777351 +157.06509 0.06045156986340138 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +170.07298 0.014450084562502867 +181.06517 0.011831630187379085 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +185.05991 0.24023423667771576 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" +186.06801 0.010439879546074749 +194.07315 0.011320533948833969 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" +199.07576 0.013932578398926847 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + +SCANNUMBER: 5448 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +COLLISION_ENERGY: +NUM PEAKS: 8 +91.05465 0.29371086230461746 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +107.04936 0.016391560030450395 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" +108.0449 0.014142097816130846 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" +109.0651 0.09315732295222533 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" +111.04436 0.01084745002331202 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +119.04979 1.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +119.0592 0.02155232763931607 +136.03949 0.010139098614450991 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + +SCANNUMBER: 3190 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +COLLISION_ENERGY: +NUM PEAKS: 4 +100.11219 1.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 0.03929207495736936 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 0.027105347904819117 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 0.9793955938848429 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +SCANNUMBER: 8797 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI: +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebufenpyrad +RETENTION_TIME: 7.223254 +PRECURSOR_MZ: 334.1692 +COLLISION_ENERGY: +NUM PEAKS: 17 +90.01088 0.03953317537876968 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" +91.05441 0.040210570066240195 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 0.1693841566517183 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08593 0.027944643736819832 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +117.02172 1.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.06997 0.07022438771381319 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 0.2509690008862513 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +130.02946 0.015716922884559836 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" +131.08559 0.010413539558008939 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09351 0.260151976757177 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.05318 0.8872552895772564 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.10149 0.012976895527122705 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11679 0.5101075484182064 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +171.03239 0.08677899462865724 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" +188.05853 0.02640895721623316 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" +200.05861 0.0229484671788902 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" +334.16821 0.05406532326175209 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + +SCANNUMBER: 2214 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +COLLISION_ENERGY: +NUM PEAKS: 16 +85.05116 0.012785271103553921 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.0628520496919669 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 0.3872046829164587 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.10296354396404707 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 0.13974597360544586 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 0.0591610579967108 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.4944629336556637 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.024990230838098464 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01125607766690067 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 0.21116639867320589 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +128.08185 0.15576070515934554 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 0.03943681310108531 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 1.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 0.014016910263226821 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 0.6188986022397905 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.0935517290460285 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +COLLISION_ENERGY: +NUM PEAKS: 22 +85.05116 0.015762458152346545 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.13895761668884227 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 0.3373851934074446 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.3089096376988501 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 0.2551128904894352 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 0.03784803725655044 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.9225414588228376 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.0240796417960802 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01107474717304665 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 0.011826950643272863 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 0.43453976576534054 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +125.0461 0.013213663778744932 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" +127.09787 0.013126766906297238 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" +128.08185 0.3207474988131961 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 0.01292480712260313 +138.07761 0.07375904031186924 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 0.6563769575493689 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 0.016160342139992175 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" +168.0881 0.026583478838522318 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 1.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.010648000733555077 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 0.018876120886471906 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 4753 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +INCHI: +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triadimefon +RETENTION_TIME: 6.495691 +PRECURSOR_MZ: 294.101 +COLLISION_ENERGY: +NUM PEAKS: 34 +91.05441 0.05088187868142098 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03366 0.02557231146599286 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +94.04145 0.052335976475846924 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04928 0.06768157982715214 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +98.99973 0.4990506112844269 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.03109 0.01099808644609079 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" +105.04505 0.03670361709712394 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.04936 0.017857142857142856 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +109.0651 0.013073488966588536 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03504 0.021071026835931223 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99978 0.01809148856392951 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" +111.04436 0.05524855883162388 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.0154 0.26169073385531244 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +119.04944 0.02981292978771742 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 0.013982473249957056 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.05734 0.039353455202336164 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.03985 0.028543999734023395 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +125.01533 0.02032619998854823 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.99488 1.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +127.03099 0.054211203895079614 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.01041 0.6891807089384763 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +133.10155 0.012368604786470656 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +137.01562 0.012194519404286288 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.00583 0.43939450610545605 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.0105 0.9353473672933741 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" +146.07265 0.017483344138632916 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08089 0.03558129741171516 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +155.02592 0.3716090291669206 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" +159.02092 0.0623772859673329 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" +161.09631 0.02428121669520374 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +173.50877 0.013611214238614262 +175.07544 0.02871138952458529 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +190.09877 0.010803683406569252 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" +197.073 0.02877557485117316 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + +SCANNUMBER: 8085 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Trifloxystrobin +RETENTION_TIME: 7.117416 +PRECURSOR_MZ: 409.1378 +COLLISION_ENERGY: +NUM PEAKS: 20 +89.03905 0.01926967240201175 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05465 0.034180603878362595 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.07049 0.017426296859916212 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" +116.05004 0.22562713583505464 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05774 0.06558515612512394 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06553 0.0616983866919887 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04944 0.016180438217854462 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06567 0.046559145815790716 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.07352 0.24569347680177162 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 0.03401940060363322 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08128 0.0812944895347255 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" +134.06033 0.02946850339350227 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +145.02644 0.569646438627177 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06033 0.1106206709894402 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06844 0.026969481199079978 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" +161.0475 0.03872017228692846 +163.03706 0.027854675371643503 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" +173.03255 0.24052556229547026 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +186.05302 1.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +206.08214 0.022412826729137268 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + +SCANNUMBER: 7511 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +INCHI: +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Zoxamide +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 336.0327 +COLLISION_ENERGY: +NUM PEAKS: 7 +122.99966 0.025110513325824087 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +158.97681 0.31130394203701534 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.99211 0.011134096741104972 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" +176.98717 0.017535937521932502 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" +186.97179 1.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" +186.98138 0.1735879573779149 +203.99802 0.013932187418311776 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + +SCANNUMBER: 10658 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Quinoxyfen +RETENTION_TIME: 7.693292 +PRECURSOR_MZ: 308.0046 +COLLISION_ENERGY: +NUM PEAKS: 28 +113.04024 0.027364631441143313 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" +123.00003 0.014932965341432439 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.03591 0.06429002481563197 +133.05254 0.014544084687084133 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +150.01109 0.03377102090248621 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" +162.01112 0.12624817542271963 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" +168.02145 0.044217718388839 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" +178.01723 0.027535236033899506 +183.97221 0.016868996617138206 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" +184.97952 0.030000774481557673 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" +196.98022 1.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" +209.06372 0.028528310120368012 +210.0717 0.021398850637146298 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" +212.97452 0.015623439241288867 +213.98238 0.4859956932841286 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" +217.02182 0.010085982413169456 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" +219.02536 0.010592531327951626 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" +225.03487 0.02614692317925485 +237.05934 0.07124036386133259 +238.06659 0.011224027248861984 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" +244.03317 0.099761941861177 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" +245.04095 0.14584235744360785 +253.02917 0.01880028088478246 +254.03786 0.012015396647334932 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" +272.02798 0.4117758194659322 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" +280.00934 0.039730558671638695 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" +287.99789 0.030301389555707665 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" +308.00415 0.4782154333805464 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + +SCANNUMBER: 10564 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +INCHI: +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Rotenone +RETENTION_TIME: 7.674882 +PRECURSOR_MZ: 395.1498 +COLLISION_ENERGY: +NUM PEAKS: 118 +91.05441 0.0407542762793601 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +94.04169 0.01807363556736839 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 0.03167920102288401 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.05724 0.01136448297039073 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" +103.05439 0.018945503236783554 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 0.02607146093207285 +105.0702 0.03815075457831204 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 0.029009232132250044 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +108.05726 0.05693517371912974 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" +109.0651 0.05586799158335599 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.05464 0.015600994694292589 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.04178 0.01347065752514422 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" +119.04944 0.022869914524751577 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" +119.0857 0.03292156211302063 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06523 0.0632698057929868 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" +122.03665 0.02299878180152426 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.04434 0.011201385323225307 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" +124.05232 0.13475490048023195 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" +125.05998 0.02168594641940258 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" +128.06239 0.02511301056107604 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 0.043891389048295024 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04935 0.019366335437494338 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05725 0.012834375346079112 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.02864 0.019267671428715254 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" +133.06488 0.11923847493632145 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.04427 0.09824317657837245 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" +135.08092 0.025640560975364202 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.05228 0.06376715293928137 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" +137.05997 0.045226373493612006 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +139.07579 0.3831042918843819 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" +141.07028 0.012635033777321373 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" +142.07797 0.02941395592336424 +143.08594 0.027414499582188126 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" +144.05733 0.010202663928237035 +145.0649 0.017086995479577555 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" +147.04451 0.12388373755373665 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" +147.08089 0.19053228225960717 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" +148.0522 0.07865535050892507 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" +149.02341 0.03948573902362902 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" +149.06003 0.04257251301257463 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" +150.06783 0.032768532221853074 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +151.03905 0.020922810514764363 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" +151.07541 0.40875290706454437 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.04688 0.015991623627009777 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" +152.06248 0.02626476184723187 +153.05467 0.018444128988089843 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" +155.0705 0.10089703705940983 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" +155.08604 0.010565103144160199 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.06509 0.023117581322299074 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" +157.10156 0.014598246196905171 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.0446 0.11688060648162131 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" +160.05222 0.025894268426510415 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" +161.02338 0.16147472489856735 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" +161.0601 0.21800114772418375 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" +161.09631 0.02196985713854239 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" +162.0676 0.20067051254945786 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" +163.03929 0.048500407744117915 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" +163.07561 0.024347861105238254 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" +164.04738 0.016108409596585018 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" +165.05518 0.02223363234568647 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" +165.06599 0.06430678466076696 +165.09103 0.1362489554703152 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" +167.03391 0.03235776777714015 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +167.07042 0.13698792876055857 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" +167.08607 0.029498525073746312 +169.06497 0.04137646360002819 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" +170.07298 0.09557522123893805 +171.0444 0.016108409596585018 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" +171.08104 0.07147905403364645 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" +173.06004 0.03450622690708468 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" +174.06767 0.013957936915440918 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" +175.03938 0.034349169913517975 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.07544 0.043826955409908684 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" +176.04684 0.04266513636775499 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05479 0.46767142871525363 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +178.05867 0.011902101140676755 +178.0625 0.05129521680912542 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" +179.07047 0.3271597853554421 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" +181.04948 0.024406254090025874 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" +183.08076 0.0100254714226746 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05991 0.09796732006403093 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" +185.09641 0.05277316338961209 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03905 0.021800718837778246 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" +188.04747 0.010655712948140989 +189.05499 0.026359398753611808 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" +189.09126 0.10706857148610147 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" +191.07039 0.9272584493642212 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07661 0.2710280185649421 +192.07805 0.8473023447803719 +193.04977 0.010840959658501717 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" +193.0865 0.10592487440474392 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" +195.08057 0.6923213225004279 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +197.05963 0.02186515247616459 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" +198.06796 0.4914534819334119 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" +199.07576 0.02290414489514432 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" +201.09085 0.010981908242471836 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" +203.07065 0.5466952590937006 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" +205.0499 0.022392702890452747 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" +211.07547 0.02369345696537699 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" +213.05545 0.016170829683771783 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" +213.09134 1.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" +219.06538 0.037556756974437965 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" +220.07301 0.03201345052201315 +223.07542 0.04161406264157782 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" +226.06303 0.019114641537547696 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" +229.08595 0.016247344629355565 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" +241.08595 0.07018836771472006 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" +309.07611 0.019434796178279822 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" +319.09708 0.015939271295820876 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" +321.11215 0.03984012403475389 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" +331.09756 0.02093891892436095 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" +333.11328 0.012363204365379 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" +334.08463 0.013537104714730134 +335.12769 0.013152516435611666 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" +337.1073 0.02260211221520835 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" +347.091 0.015669455435078077 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" +349.10764 0.0187320668096288 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" +377.13797 0.01175108480070877 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + +SCANNUMBER: 2214 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Secbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +COLLISION_ENERGY: +NUM PEAKS: 16 +85.05116 0.012785271103553921 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.0628520496919669 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 0.3872046829164587 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.10296354396404707 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 0.13974597360544586 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 0.0591610579967108 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.4944629336556637 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.024990230838098464 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01125607766690067 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 0.21116639867320589 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 0.15576070515934554 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 0.03943681310108531 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 1.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 0.014016910263226821 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 0.6188986022397905 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.0935517290460285 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Secbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +COLLISION_ENERGY: +NUM PEAKS: 22 +85.05116 0.015762458152346545 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 0.13895761668884227 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 0.3373851934074446 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 0.3089096376988501 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 0.2551128904894352 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 0.03784803725655044 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 0.9225414588228376 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 0.0240796417960802 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.01107474717304665 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 0.011826950643272863 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 0.43453976576534054 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 0.013213663778744932 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 0.013126766906297238 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" +128.08185 0.3207474988131961 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 0.01292480712260313 +138.07761 0.07375904031186924 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 0.6563769575493689 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 0.016160342139992175 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 0.026583478838522318 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 1.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 0.010648000733555077 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 0.018876120886471906 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 3100 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spiroxamine_1 +RETENTION_TIME: 4.508498 +PRECURSOR_MZ: 298.2746 +COLLISION_ENERGY: +NUM PEAKS: 4 +100.11219 1.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 0.0403494202089185 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 0.02524120304036679 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 0.946477109372953 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +SCANNUMBER: 6504 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: 7.209623 +PRECURSOR_MZ: 210.9997 +COLLISION_ENERGY: +NUM PEAKS: 19 +90.96726 0.014451900670757717 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" +91.05441 0.11049149947044558 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04928 0.019914407057945643 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.00319 0.06747611120256015 +104.02592 0.02967656911286226 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" +105.04505 0.014987255889201646 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" +106.99528 0.07043401604014357 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" +108.00302 0.13126207134381726 +109.0107 0.0791348834534716 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +111.02646 0.018212838336007026 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" +121.01091 0.16117218580794165 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +122.01855 0.04804241412248235 +134.99037 0.11150285676910772 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" +135.99904 0.02021705762113631 +136.00926 1.0 +139.97499 0.3364413304316991 +152.98305 0.03637893397392127 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +167.97003 0.07810435828580739 +210.99977 0.05504894279954797 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + +SCANNUMBER: 3267 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Bupirimate +RETENTION_TIME: 6.076324 +PRECURSOR_MZ: 317.1649 +COLLISION_ENERGY: +NUM PEAKS: 55 +86.07153 0.021795385111812386 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" +93.07003 0.010003852154246028 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.06072 0.023659017371328427 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +95.08585 0.022619194755445562 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.04461 0.13308887634029803 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.08099 0.011839176075642839 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" +97.03999 0.03411200998821781 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06032 0.13014332900135583 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +107.07314 0.01268740859922202 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" +108.01175 0.7035154885464094 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.0761 0.021085271375200564 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 0.015667277485361075 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" +110.0716 0.015060035879430902 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +110.09671 0.03276671635119213 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +120.081 0.013640918537113897 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 0.03808498348125211 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +122.09673 0.011422784474745262 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 0.01810697517451258 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" +123.09197 0.01064199240374425 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" +124.06344 0.016836152819140433 +136.0872 0.013848790549381583 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.05867 0.01117420766256757 +137.09485 0.014863912752591786 +138.06628 0.10161953297532846 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" +138.09154 0.021610918359492953 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" +138.10286 0.036870500269391766 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07446 0.09785581915819513 +139.12334 0.013734724598724681 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" +140.10709 0.46919923297355226 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +148.08701 0.02261900973362779 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.10286 0.253224190196508 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07442 0.012191827660317704 +151.11079 0.01951878415502756 +151.12326 0.013825477800342217 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" +152.08211 0.05551783166270967 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +164.08234 0.04093348687677251 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.08989 0.13364967746996725 +165.10242 0.2126313284862551 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 1.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 0.09307883335602934 +179.12965 0.031066088313133886 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" +180.11362 0.049858939366130055 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" +180.14995 0.040282765143665744 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" +182.12912 0.10633055849945826 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +191.11787 0.011511594947276183 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" +192.14951 0.02282068351500009 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.13402 0.12911803059816815 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +194.12903 0.1781701823279001 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" +208.14435 0.17345258852923937 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" +209.17653 0.0117837620412199 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" +210.15997 0.6375015541832693 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" +224.17574 0.03825770134814297 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" +237.20732 0.11140783471186923 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" +262.08615 0.03234791946666351 +272.10626 0.013236645865280434 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + +SCANNUMBER: 5627 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Buprofezin +RETENTION_TIME: 7.028851 +PRECURSOR_MZ: 306.1638 +COLLISION_ENERGY: +NUM PEAKS: 7 +86.06017 0.08001682573551103 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +95.04928 0.014618935441313086 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.03746 0.015486032034271555 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" +102.99629 0.020638488764800393 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +106.06516 1.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" +145.04333 0.015911691750195273 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" +208.05412 0.020964570321557963 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + +SCANNUMBER: 2650 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carboxin +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 236.0745 +COLLISION_ENERGY: +NUM PEAKS: 21 +86.99005 0.028398714370988384 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +89.00569 0.01228054359213925 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" +92.0498 0.03869009811594975 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 1.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 0.01800317719196878 +95.04928 0.022931854286272372 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" +99.02643 0.02048680973592153 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" +104.04956 0.05176698862029824 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.04476 0.015565303861667849 +115.02152 0.010916304349310811 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" +120.04463 0.019601676289761002 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +124.02155 0.3279388684224545 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" +128.04956 0.021829193831931187 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +132.04463 0.1982435974664421 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +138.03711 0.011970815183316873 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" +143.01614 0.8535049508737278 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" +146.06033 0.05580848334842704 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" +148.02174 0.023634292364494675 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" +162.03714 0.04307171356644579 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" +165.02444 0.047981608893952 +166.03207 0.03330041401843755 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + +SCANNUMBER: 4128 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clethodim_1 +RETENTION_TIME: 6.687163 +PRECURSOR_MZ: 360.1401 +COLLISION_ENERGY: +NUM PEAKS: 93 +89.0422 0.05171031924789245 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05441 0.09742023677893287 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04956 0.0118077453349168 +93.0575 0.022977813919293915 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07003 0.06588936405882227 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 0.04096926866082032 +95.04928 0.12862349575564694 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.0856 0.02211977792468394 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 0.1506711206535114 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 0.1636625656446288 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05439 0.053445892055171716 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 0.01361352108720961 +105.07019 0.05901532569291282 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06516 0.1683973642694311 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 0.06818266026259802 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08563 0.01681165524893769 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 0.05481094931932395 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 0.3263383898954561 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 0.06381252693550495 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06014 0.06185659488415539 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.09671 0.02428436872926819 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" +111.04435 0.024912295070778218 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06791 0.012969994091252128 +114.05498 0.014959077533302521 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" +114.0916 0.022139278742743258 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +115.0543 0.013217654480605462 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05739 0.015602604529260003 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06997 0.039966926612571396 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 0.04085616391607628 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 0.036877997031975494 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 0.017654090589100214 +119.0857 0.04510149200758972 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.04463 0.0147796700071568 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +120.081 0.016491841832764885 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06487 0.1106164403596731 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 0.1271414335831388 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 0.02609989489059066 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +123.04433 0.01421414628343659 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" +124.03934 0.010265230626424779 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" +124.07605 0.040460297309472135 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 0.046135035364733554 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +128.06201 0.011058913921439005 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 0.01138652766483554 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0731 0.01306164793613092 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +131.08559 0.010456338643406091 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08089 0.03619351831809344 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 0.020235998900153863 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.10155 0.015805413037076905 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 0.2870286408514837 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 0.025782031556223783 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08049 0.016275382752306458 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.03949 0.13652522723328245 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" +136.07568 0.724582146221034 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 0.017769145415650188 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 0.04506249037147108 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05496 0.018373670775489032 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 0.04073720892591444 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +144.08099 0.0100331708915189 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0649 0.012269914722922626 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 0.050920536116490084 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09634 0.014961027615108454 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04402 0.15078422539825545 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.08089 0.02527111012306966 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 0.03980506982267906 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.04733 0.011536683963892286 +149.06003 0.20016809705167132 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.05499 0.012724283783704727 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" +150.09151 0.03033547257307444 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +150.12804 0.012014454006345565 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" +152.07053 0.03552464025865885 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +158.04488 0.01326055628033596 +160.07613 0.03211199709827827 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +160.11201 0.010163826372516328 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.0601 0.017453232163089243 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 0.01871493509152709 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.0554 0.013556968714837588 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +162.0914 0.038477064112839535 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.06274 0.02970169598614662 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 0.6825715338758461 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 0.031930639490326616 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 1.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 0.025762530738164466 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 0.05147825951298657 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +173.50754 0.010421237170899319 +178.08673 0.032176349797874024 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" +178.12309 0.02532571241363575 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +180.08443 0.011657589035860054 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" +180.10194 0.013346359879796958 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 0.01252927560311155 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 0.03133196437590557 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 0.013057747772519057 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +212.11047 0.03204179415326473 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 0.01693061023909953 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +SCANNUMBER: 7016 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clethodim_2 +RETENTION_TIME: 7.277172 +PRECURSOR_MZ: 360.1401 +COLLISION_ENERGY: +NUM PEAKS: 68 +89.0422 0.03134699410221613 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05464 0.05480251534116237 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.05774 0.01214018747951826 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07027 0.043397835724239116 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06543 0.03249381200163758 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.04953 0.07272114615418734 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.08585 0.013040985178479519 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 0.07069203791200007 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 0.16902481230190347 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05467 0.04188278525499786 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.07019 0.04074330647958495 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06545 0.016938060027014357 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 0.043648004125225875 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08593 0.011036766139451653 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 0.020849813123566277 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 0.2768298430480467 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 0.03432731663437984 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06044 0.040020243218569646 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.04435 0.01726193876043472 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06822 0.01068129726355975 +114.0916 0.022640559381650084 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +117.07031 0.029574755200327773 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06553 0.018474170591236638 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 0.02475901348133262 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0857 0.032505618418520885 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 0.01407771621777287 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06523 0.10026360218884588 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 0.0904189650622597 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 0.018713808944732888 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +124.07605 0.03514834124629175 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 0.03467193637043303 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +133.10155 0.013913702750799405 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 0.026282998536323397 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 0.025646728394017784 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08092 0.013654918856411315 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.07613 0.621118042151461 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 0.014151107457858272 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 0.035789078681472124 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05539 0.01191076008116433 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 0.034314552940451944 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +146.06033 0.044887358805624576 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09682 0.011207480545737262 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04449 0.1431071745042661 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.06795 0.010229462498512231 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +147.08089 0.0172520468976406 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 0.028730436846997453 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.06003 0.2106086080266404 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.09151 0.010755326688341546 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +152.07103 0.037972308527838734 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +161.0601 0.01490958996952349 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 0.012982591278759394 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.09196 0.028166600667732647 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" +163.06331 0.010038007089593792 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 0.6843557637172216 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 0.031141179537628804 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 1.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 0.031378584244687674 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 0.04257106745005965 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +177.07883 0.010001311469551091 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" +178.12309 0.025694592246247393 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +179.09425 0.012227618782924348 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" +180.10194 0.012662222561169206 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 0.013707569093863886 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 0.036732634755091836 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 0.0145279555210794 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +208.13387 0.011888742709138709 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" +212.11047 0.033035949901224965 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 0.0278656965833825 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +SCANNUMBER: 1358 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +COLLISION_ENERGY: +NUM PEAKS: 12 +113.01702 0.02877678009808614 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" +131.96729 0.6499547660993843 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +146.97801 0.010282672199988139 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" +168.04659 0.2928145343247201 +169.05435 1.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" +172.98125 0.014107296650018253 +174.9729 0.019237982108593104 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" +203.01552 0.012663821483554992 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" +204.02304 0.05084574446312831 +206.01546 0.08336904430750365 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" +220.01871 0.014546687817587509 +250.01668 0.32678966277980903 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + +SCANNUMBER: 4651 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +COLLISION_ENERGY: +NUM PEAKS: 14 +108.01175 1.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +216.03249 0.030088869542606114 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.0407 0.08867472982120096 +218.0482 0.014821691838014637 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" +225.11369 0.021907989432907664 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" +226.12143 0.012831668766315571 +233.06017 0.05995387894598882 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" +251.07034 0.06257651987837537 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" +251.10664 0.04338403912120022 +261.09036 0.21694700854844087 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" +279.10236 0.07294419095507282 +325.052 0.2537769590520284 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" +325.14325 0.01693139559549939 +325.23611 0.011960806739991685 + +SCANNUMBER: 2873 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +COLLISION_ENERGY: +NUM PEAKS: 11 +212.94865 0.037833488174643055 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +227.9595 0.033716001890795426 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +240.95441 0.052103075841471246 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +254.9706 1.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +263.97287 0.011463272803668502 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" +271.93167 0.017235494460799923 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" +288.95517 0.011763430066106943 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" +288.96835 0.034614448032570064 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" +315.97946 0.039716181015736804 +323.93817 0.016868490895519082 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" +350.94952 0.1398929619958512 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + +SCANNUMBER: 3176 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI: +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +COLLISION_ENERGY: +NUM PEAKS: 10 +121.06523 0.6047110745552067 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +149.09618 0.045835539584566876 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" +161.0601 0.08066112473745973 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.0676 0.014992074884731523 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07561 0.09315843303849991 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07047 0.02962709209856299 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +241.05281 0.23296766802215266 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +259.06424 1.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" +277.07498 0.03051654826089439 +287.09497 0.29003313506778733 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + +SCANNUMBER: 4022 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +COLLISION_ENERGY: +NUM PEAKS: 23 +92.0498 1.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 0.30016081607854384 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 0.020391501178828004 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" +118.05279 0.01055763814408169 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" +120.081 0.14659092706611265 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" +124.07605 0.01756272499647205 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +133.06364 0.010387561580358156 +133.07642 0.06338381740490441 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" +134.07159 0.31269762604006085 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" +150.02492 0.12839441620768 +158.07153 0.04874468425108457 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" +161.07108 0.017352853879757178 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" +165.04834 0.08343709602145394 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" +170.09679 0.010927310235719516 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +194.09637 0.055026867862280206 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09152 0.014480172908889654 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" +206.08372 0.015703839844299298 +207.06779 0.013359510966668854 +211.12321 0.016661991792731534 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" +219.09235 0.02648237200944557 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" +221.0947 0.03545193347347161 +236.11884 0.16978616935640065 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" +237.04855 0.02143827229612827 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + +SCANNUMBER: 3428 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +COLLISION_ENERGY: +NUM PEAKS: 44 +85.96982 0.011670351138758932 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" +113.00444 0.01004413248946746 +113.98832 0.013889151958091723 +139.99144 0.0199205019901561 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" +212.94781 0.013209982439003272 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +221.00912 0.6094910557974289 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" +227.95949 0.07070668806095749 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.96689 0.15513747094588562 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" +229.97443 0.014819965960348406 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" +238.95135 0.05528331651193688 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" +239.95872 0.08577018094050096 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" +240.95441 0.01399738614440064 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +246.00426 0.10421328628754035 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" +246.98785 0.011800232162329633 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" +249.00337 0.05459602942887526 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" +252.98164 0.13517096942654822 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" +253.96179 0.09200447007189456 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" +254.96948 1.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97771 0.013853975847541325 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" +256.92007 0.023218938817920334 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" +257.96988 0.017073942890231595 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" +258.00436 0.042979795383270784 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" +262.96518 0.38183397416991144 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +263.94986 0.01168658626670527 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" +264.95398 0.02925028884998471 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" +265.00839 0.03537634379506939 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" +266.97012 0.014541262930602946 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" +270.00439 0.03768714367276476 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" +270.92358 0.19251614718766996 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" +277.9621 0.14215748615278878 +280.97632 0.29880482399768377 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" +281.98138 0.035600929731660395 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" +284.00772 0.02472880571692972 +285.01489 0.08738828202581926 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" +287.96118 0.010431069705521838 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" +289.97687 0.4904415684215938 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" +305.97165 0.10541468575556932 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" +314.97189 0.08190892634393036 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" +315.97946 0.048426680809267014 +319.98468 0.051170417432198044 +332.98279 0.06465369119163134 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" +341.94772 0.0198257970771358 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" +350.94775 0.016792534005828412 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +367.95102 0.017441939123681912 + +SCANNUMBER: 3663 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +COLLISION_ENERGY: +NUM PEAKS: 5 +124.05603 0.010463645531923992 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +152.0509 0.28473247459366363 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +152.08713 0.027443388748546852 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" +194.09782 1.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +364.07422 0.10935258077484994 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + +SCANNUMBER: 7986 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI: +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +COLLISION_ENERGY: +NUM PEAKS: 18 +115.0543 0.20988925166583816 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06212 0.25558288293430004 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.05739 0.02087380320324719 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +125.01533 0.011488982683208191 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.08089 0.06862502147632311 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 0.02103348946115055 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.08878 0.1566269353456956 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +140.04968 0.01724108869359194 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 0.017492742407435938 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +143.06068 0.04227279676582099 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +151.03107 0.4581608697105036 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.03435 0.03737338580111195 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" +159.06828 0.0656959615049661 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" +168.05769 1.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" +176.02615 0.11524586804414792 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" +194.03688 0.17228624294016703 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" +210.01369 0.015020858278150395 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" +228.02509 0.030093910305411798 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + +SCANNUMBER: 6090 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +COLLISION_ENERGY: +NUM PEAKS: 10 +91.05441 0.24159695654178412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.07003 0.01954116427368742 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04928 0.01522541829030279 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 0.011837405739130915 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.05748 0.01552361304467582 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +118.06553 0.03688670096710854 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +120.081 1.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +136.02161 0.10569851456258268 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" +148.0759 0.13958888528555177 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +152.01669 0.013399800454808571 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + +SCANNUMBER: 1880 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI: +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +COLLISION_ENERGY: +NUM PEAKS: 21 +92.0498 0.014414842535665846 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +94.02896 0.015926053215548002 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01298 0.030083487848791245 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" +104.01339 1.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" +107.0131 0.04827883216014732 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" +108.02079 0.01623649846050274 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" +111.04435 0.01964220301563258 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" +119.01284 0.020921463717507555 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" +122.02398 0.02708511008430816 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" +136.03949 0.011105312361660931 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +154.97983 0.12420638456457755 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" +166.0137 0.12679884986754808 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" +170.00336 0.03337392457948459 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" +182.0032 0.024058445737141273 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" +214.06305 0.05538866471772112 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" +216.00862 0.05787576250019447 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" +227.99644 0.618905478969633 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" +260.02258 0.018191101323953504 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" +275.03772 0.026702534053509728 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" +293.04776 0.013914170022162537 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" +294.05606 0.01299485608493895 + +SCANNUMBER: 2365 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +COLLISION_ENERGY: +NUM PEAKS: 15 +91.03273 0.039956981655845936 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +103.03277 0.015320552721492514 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +108.05575 0.03584989297633365 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" +116.0279 0.07791784399662245 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +125.0825 0.236241949726292 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" +150.07768 0.03503628204117291 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09319 0.017771698859058264 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" +156.03424 0.012602598071955204 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05936 0.01706938052644469 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" +158.04967 0.018925421293088187 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +170.04977 1.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" +198.08067 0.40231025818839405 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" +212.09639 0.07102804860790905 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" +230.10741 0.014778972238598807 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" +240.1284 0.04166282636474104 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + +SCANNUMBER: 1932 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +COLLISION_ENERGY: +NUM PEAKS: 62 +85.08886 0.01213013723791146 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" +87.00137 0.09155838823786176 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" +88.00926 0.04567141989701214 +89.01718 0.23032836833609566 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" +95.06072 0.04998508988208041 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +96.04461 0.027074829343976422 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.06514 0.052394478502419115 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" +98.05901 0.010924902706078357 +99.09205 0.021195056755687995 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" +104.02791 0.05439005732832296 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" +108.06841 0.05501401334995776 +109.07641 0.030298332011590996 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 0.02891968632569316 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.08431 0.014174876235216833 +114.03733 0.030250792505180726 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99636 0.06387797040881815 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +115.0202 0.019952006707392177 +116.01549 0.04921527401123229 +117.01186 0.012008047141903266 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" +123.05569 0.040880734182849904 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" +123.07951 0.010626700347686664 +124.06344 0.021795783245781408 +124.08718 0.010173454371797836 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +125.07124 0.029503125722546476 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" +125.0825 0.06217195039468595 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" +126.10277 0.015396857638626282 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" +129.03598 0.010706112932258365 +130.03105 0.13620824896871683 +131.0276 0.012076115071536152 +131.03888 0.8815861124136456 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" +139.03265 0.01471617834229741 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" +139.09824 0.028130422474949922 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" +140.04034 0.05461641020543549 +141.03566 0.018059069997601415 +141.04825 0.010517575571608543 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" +143.06389 0.049631244692322156 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" +144.03552 0.01982289372975519 +145.05458 0.12281453325928696 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" +147.91982 0.030278884031695884 +147.93188 0.028286006314110806 +147.93575 0.023055039943989816 +147.94106 0.029727317713004 +153.07755 0.051264334781847685 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" +154.04378 0.014969542302597602 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +155.05132 0.013773491539048303 +155.06427 0.0269657045678983 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" +156.05936 0.3824801792671569 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" +157.04344 0.06512804333874275 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" +157.05453 0.016621540150354493 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" +168.02261 0.010257728951343316 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" +170.07477 0.015849023171187603 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.05882 0.5234704704034159 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" +171.07022 0.016733906256415132 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" +171.08282 0.018662497596013596 +172.07808 0.09329249977850912 +173.50877 0.040359960498991945 +182.03879 0.01820925162012477 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.04619 0.01583281652127501 +184.05394 0.18027088875107233 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" +186.08231 0.025817733532423025 +187.10153 1.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" +215.09644 0.06062637621468841 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + +SCANNUMBER: 2407 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 0.13028725391421336 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 0.23409647332082742 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 0.17739892067011884 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +102.03746 0.010744490243313342 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 0.12173359617088307 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.012989801288920303 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 0.031950848661172204 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +116.0279 0.3270217035043734 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 0.14472617282605468 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +144.05917 0.11051607198930631 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 0.011949477344991586 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 1.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 0.012435371025784252 +186.08095 0.4868277949539773 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 0.05950699721972366 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + +SCANNUMBER: 8415 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +COLLISION_ENERGY: +NUM PEAKS: 3 +147.11726 0.04471624160936372 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +309.0834 1.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +365.14478 0.17648271695330942 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + +SCANNUMBER: 1608 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +COLLISION_ENERGY: +NUM PEAKS: 12 +91.03273 0.028656593763825535 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05597 1.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 0.015330706555563785 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +113.0825 0.033491943591003055 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 0.5786988375554926 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +124.08718 0.41592306829159054 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" +138.07761 0.04066337461825114 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 0.2585596979949794 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 0.011874736066136616 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +166.10905 0.055281633422778184 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" +186.08095 0.0394773671112462 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +214.11266 0.04855453598282766 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + +SCANNUMBER: 2110 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI: +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Sulfentrazone +RETENTION_TIME: 4.825635 +PRECURSOR_MZ: 386.99 +COLLISION_ENERGY: +NUM PEAKS: 48 +92.03084 0.03291667593725665 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +109.9793 0.021840916675937256 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +111.99506 0.011663143842474135 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +127.99009 0.016776059628434755 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +136.99023 0.06558237846256536 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +139.00583 0.11387251084659028 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.95616 0.12690354878184448 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.00066 0.054300144621203694 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" +146.96414 0.015691178106574704 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" +149.04001 0.052210479474913786 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" +155.00107 0.4597396818333519 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" +157.95639 0.15932450773167203 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +163.96677 0.5678780732005785 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" +172.96719 0.2618720658582712 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.50693 0.013690510624096118 +173.95125 0.022845700300367117 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +173.97466 0.19825653576593613 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" +175.96661 0.023508732895761487 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" +178.01723 0.41346979641784404 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" +180.03255 0.012315496718211147 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +182.01176 0.09649393703415285 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" +186.98276 0.6894230726443431 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" +190.97755 0.03874424296362221 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" +198.94617 0.29912025809322507 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +200.96233 0.027138947602625432 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" +212.00275 0.020249638446990768 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" +213.9933 0.11468060963399711 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +218.9523 0.023708977639336968 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" +221.02235 0.010784736900656358 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +222.03113 0.011421960173545444 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" +223.03876 0.11748937590388252 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" +226.96516 0.013229502725553455 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" +232.00861 0.2744109467126488 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96388 0.10878718433641117 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" +246.97118 0.028190010012237178 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" +256.99966 0.03707197686060741 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.00772 0.12297875180776505 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" +271.01935 0.06137278896428969 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02798 0.09870196907331183 +273.035 1.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.04276 0.014468350205807098 +279.98544 0.2655218600511737 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +286.99054 0.05724774724663478 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99789 0.017220157970853266 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" +289.03033 0.013564133941484036 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" +306.99692 0.06457314495494493 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +308.00412 0.06122505284236289 +336.99271 0.017116030704194016 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + +SCANNUMBER: 2407 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 0.13028725391421336 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 0.23409647332082742 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 0.17739892067011884 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 0.010744490243313342 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 0.12173359617088307 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 0.012989801288920303 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 0.031950848661172204 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 0.3270217035043734 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 0.14472617282605468 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 0.11051607198930631 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 0.011949477344991586 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 1.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 0.012435371025784252 +186.08095 0.4868277949539773 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 0.05950699721972366 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + +SCANNUMBER: 1232 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +COLLISION_ENERGY: +NUM PEAKS: 7 +92.0498 0.04884620121223513 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +131.06062 0.3747152114362661 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +143.06068 0.04132685138898229 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +158.07153 0.030558258503754106 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" +170.07179 0.01413096141864405 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" +175.03255 1.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" +202.04396 0.37788485143597444 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + +SCANNUMBER: 1685 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI: +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +COLLISION_ENERGY: +NUM PEAKS: 6 +90.03403 0.10100522727793335 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 0.021976204299066975 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" +98.99973 0.09025846066363755 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.0446 0.012550906312309802 +126.01085 1.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +144.02113 0.05432228683479051 + +SCANNUMBER: 1108 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI: +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +COLLISION_ENERGY: +NUM PEAKS: 10 +131.96729 0.2625169993591046 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +174.9729 0.018824424397179816 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" +180.04681 0.01999066395351225 +181.0547 0.03965398392642975 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" +210.05699 0.15315897668838846 +211.06477 1.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" +245.02655 0.010174635561632466 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" +246.0343 0.11007002647869521 +248.02554 0.03440084864233471 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" +292.02722 0.17918864668090675 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + +SCANNUMBER: 2638 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +COLLISION_ENERGY: +NUM PEAKS: 10 +92.0498 0.06688881388048615 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +109.01101 0.195258136392318 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +119.06059 0.03758304979328462 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +127.02138 0.011657878173163144 +129.04501 0.010796177546465715 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" +130.04021 0.019216978970490878 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +136.02161 1.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" +137.01691 0.012869667416420587 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" +163.03258 0.878662462612094 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" +190.04391 0.26618303425939066 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + +SCANNUMBER: 2801 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI: +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +COLLISION_ENERGY: +NUM PEAKS: 60 +129.01041 0.013301168827586793 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.99483 1.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 0.07390877246582521 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 0.0184994706435235 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +149.01559 0.021597107740485906 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +156.06877 0.0339609230958549 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.07619 0.030832309627922865 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +160.97346 0.09502914112707314 +161.97681 0.07713752872209739 +164.0265 0.02560154627254539 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.07053 0.023223791550240066 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" +178.07843 0.025067522123706047 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" +183.0555 0.015775247333592177 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +184.06332 0.011895350786184538 +185.07138 0.013385823430442135 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" +189.07033 0.5301007580724211 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +192.02161 0.019529541061725723 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" +192.04518 0.010025099347162373 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" +199.0313 0.03200495621935514 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03886 0.020369509915621215 +203.07297 0.019531662730970217 +204.08092 0.14389160816163726 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 0.05368459689345189 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +205.08929 0.0418507745153577 +206.07339 0.013783848580709359 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" +212.03918 0.017371591273150064 +216.08105 0.03976771965111271 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +217.06558 0.03345596581566513 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" +219.0323 0.02870088070490339 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.0406 0.010282245659595143 +223.03162 0.2703310016188336 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +224.03886 0.07215945617373926 +225.04663 0.011637143639129521 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" +231.0923 0.011361963138118545 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" +232.07594 0.08069981138360416 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +232.09967 0.0110749012893384 +232.99239 0.05191066923812979 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" +233.08405 0.2115919520842218 +235.00783 0.026433028449462898 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +238.04195 0.15470321029773385 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" +240.05751 0.14655960723658945 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" +241.04176 0.10983330044746005 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" +241.06586 0.024580174698245593 +242.08463 0.030541640941427077 +243.09258 0.04204830192202017 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04214 0.0804027776893749 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.0031 0.09218334616943226 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.02657 0.016159905967619084 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" +251.05006 0.1243134808742126 +252.03401 0.33216302057807 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" +259.00827 0.5049246064833969 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" +259.08661 0.01017340402735256 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" +266.03717 0.06754164306309632 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" +267.04504 0.04601433824075429 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" +267.06848 0.04575209992213474 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" +268.05276 0.8209640016379287 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" +276.03445 0.019430034774158916 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" +277.0527 0.030372119568791944 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06161 0.10945033914882873 +279.06857 0.024236252113712983 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + +SCANNUMBER: 3202 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI: +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +COLLISION_ENERGY: +NUM PEAKS: 9 +89.03882 0.015573057999856003 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 0.05410062327313157 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 0.024166073695888027 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.062 0.019443478586847366 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 0.03223505667728368 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.0309 0.022695609593063 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +155.06064 0.010613506765122719 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" +163.0309 0.023312031133831262 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + +SCANNUMBER: 3422 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +COLLISION_ENERGY: +NUM PEAKS: 22 +108.02471 0.1096182017235533 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" +123.99523 0.12707962026415687 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +126.03514 0.011094237178797978 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +158.97679 0.03803419090585793 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" +163.03033 0.16343052442665387 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" +181.04097 0.015561679678777302 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" +195.05714 0.013671891153143169 +243.01224 0.017326119813419565 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" +244.01985 0.10122567465863885 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +251.97818 0.01224291949583585 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" +272.01474 0.49007809333983937 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +278.98978 0.17132333785449042 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" +279.97287 0.013042435470131416 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" +287.02576 0.022161983202798708 +306.98392 1.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +313.02911 0.019170550313034992 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03632 0.012503049713430317 +324.99539 0.03771616782314557 +331.97888 0.011830820507306907 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" +339.01056 0.058131673186506 +349.00613 0.09450183189566051 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" +349.98984 0.035082688586008125 + +SCANNUMBER: 1408 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +COLLISION_ENERGY: +NUM PEAKS: 11 +109.04492 0.3783927917884116 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" +113.03991 0.041121211906344955 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02199 0.01348737515742532 +123.02419 1.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 0.15211738079173823 +137.03973 0.012807085053035084 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" +165.06996 0.014771799418460366 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +194.05283 0.013400106031987408 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" +195.06081 0.039346580604764134 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" +214.05884 0.021270213029389515 +215.0668 0.024078301677367134 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + +SCANNUMBER: 1202 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +COLLISION_ENERGY: +NUM PEAKS: 15 +92.0498 0.06845151752235057 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 0.023320514988002094 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.05279 0.034205205763998534 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" +119.06059 0.0393727084038608 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" +128.04956 0.010491460242282261 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04501 0.023556458351910888 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" +129.05762 0.04315070234256757 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" +130.06528 0.14192865895804022 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" +131.06062 0.05060624532703021 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +142.05298 0.04296345571184688 +143.06068 0.019405131198229144 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +155.06064 0.05603624630752166 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06877 0.9066177725574566 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07619 1.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" +185.0714 0.1712488838335521 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 1619 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.03882 0.017116525640217654 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 0.05034029297686448 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 0.025469352216539284 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +SCANNUMBER: 1786 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.03882 0.01694419276206955 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 0.047118214074857806 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 0.023248358868539962 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +SCANNUMBER: 2657 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +COLLISION_ENERGY: +NUM PEAKS: 11 +122.99965 0.010636422486041592 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +125.01532 0.011594218509554841 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +137.01562 0.010871033032534413 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 1.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 0.013115311915553514 +172.9556 0.036989408984594345 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.99223 0.022868704617002442 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97104 0.010643494080528077 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" +186.97108 0.010921409933195106 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" +190.96622 0.016352394498816175 +199.00793 0.0126782304532371 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +SCANNUMBER: 4342 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +COLLISION_ENERGY: +NUM PEAKS: 13 +129.07021 0.01050627745164466 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.00626 0.010410441782137474 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +141.01048 0.010287048744248245 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +152.06247 0.028444371176838033 +153.07042 0.015385069626951353 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +181.06517 0.01839786504209419 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +187.03149 0.040449265070205166 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" +188.03915 0.11541474915874675 +215.02702 0.013964327355701345 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" +216.03418 0.011183309092486035 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" +223.00838 0.0819695152763472 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" +251.0031 1.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" +264.98291 0.1155489067936602 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + +SCANNUMBER: 3119 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +COLLISION_ENERGY: +NUM PEAKS: 52 +87.0807 0.02870388344313036 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +110.0716 0.013147235330279434 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" +123.00002 0.01643379497340027 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00755 0.029088133573518738 +137.01562 0.03134778349722939 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +141.07028 0.021875843350541525 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08594 0.013351819867924608 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.0649 0.013156953718791203 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +148.08749 0.013567617930775669 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.02344 0.015363277100411635 +153.07042 0.01426734190362299 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +154.07816 0.018824020168397244 +158.97679 1.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +162.0233 0.055773831669038536 +164.03891 0.010953869800008023 +165.01022 0.035375930940632856 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.0183 0.0198795866744447 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" +169.10155 0.08076404475342829 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.97658 0.0868557300241639 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" +172.95621 0.23156452847998674 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" +172.96719 0.040077886654185595 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +172.99223 0.04893806670353009 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" +175.0313 0.020710135108027362 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.03931 0.09702589900700496 +179.02609 0.03136373162196665 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" +180.03384 0.02445919036852877 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" +182.07175 0.013910751802075797 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +182.97643 0.031425530605323534 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" +184.99236 0.011617959681645527 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" +185.98766 0.010885841080425646 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" +189.0215 0.020300218464389955 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +189.04662 0.11539016464196086 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" +190.02985 0.02638318210440988 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" +191.02502 0.031048756158405747 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" +193.04185 0.059198691456365304 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" +196.99208 0.03323688871024774 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +203.03725 0.011783670665243629 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" +203.06287 0.01012357055587438 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07076 0.08410418012808836 +205.01678 0.010646868398815752 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +207.0574 0.03276567146215149 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" +209.9998 0.015665294712623515 +216.03247 0.046679164348166505 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" +217.0407 0.07164794713994056 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +224.01547 0.01739442029937122 +230.04839 0.013571854151409005 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" +234.04297 0.01690202194810829 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" +240.0096 0.021650825278076737 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +252.00932 0.03149530365104905 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" +264.0097 0.010766479334345208 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" +270.01987 0.012193836498330057 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" +278.02554 0.025467660068711498 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + +SCANNUMBER: 3124 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI: +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +COLLISION_ENERGY: +NUM PEAKS: 12 +91.05464 0.02895894214196068 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +101.03878 0.01679818644632686 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.01572 0.0230348076793356 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +113.04023 0.02231914315602994 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" +119.04978 0.05878282875037874 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +121.04307 0.01338159300354718 +121.04521 1.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +123.02455 0.2195255210335477 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 0.07500428704216847 +129.04501 0.26111777245510576 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +138.99483 0.01730169687076583 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +141.01048 0.04505409800226421 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + +SCANNUMBER: 2581 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI: +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +COLLISION_ENERGY: +NUM PEAKS: 10 +122.99965 0.012181018782202426 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01532 0.015213416597902223 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +137.01562 0.011557498147544235 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 1.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 0.015479860851536258 +172.9556 0.037270446369567084 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +172.99223 0.02460350346172124 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 0.015161557979963554 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +190.96622 0.01336504358913368 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +199.00793 0.014389638014167419 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +SCANNUMBER: 1043 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +COLLISION_ENERGY: +NUM PEAKS: 32 +93.07027 0.019605728509709274 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" +95.06072 0.05244414372683481 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" +95.08585 0.053746253119938504 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0446 0.04713889190972909 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.03999 0.06080995544615693 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06031 1.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" +105.07019 0.012993604954960276 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.07314 0.11203903820413072 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" +109.0761 0.020806321596424697 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06044 0.014646560490094685 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" +110.0716 0.020597381265105373 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" +110.09671 0.010291004570162838 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +111.07922 0.021322824989022493 +112.11221 0.01577017238722708 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" +114.06642 0.016267988098720147 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +120.081 0.023577704704255992 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 0.0458756649498917 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" +122.08405 0.013870298330141155 +122.09672 0.04177775789783601 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 0.02748921720800257 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.06344 0.02093605027299688 +138.06627 0.18430008123715824 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.07446 0.12336329069085825 +140.10709 0.886473241531406 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +150.10286 0.07572953692890748 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 0.034395279901676276 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +165.10242 0.17464343301623755 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 0.024550247798651448 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 0.06581270796073513 +182.12912 0.1604315118189335 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +193.13402 0.0937194441343227 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +210.15997 0.14554556816217146 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + +SCANNUMBER: 2543 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +COLLISION_ENERGY: +NUM PEAKS: 16 +115.05463 0.019593620496368574 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.00002 0.013723805016167125 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0157 0.207193358403989 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.01041 0.020451751527091815 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +136.00755 0.0213303298528804 +139.00626 0.06014702915876027 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +146.97656 0.07261516054206828 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" +149.01559 0.055650983547660744 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 0.13146850507073257 +153.01047 0.046060415727587505 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97679 1.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +170.97658 0.0714958022096448 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.99223 0.014729523574092806 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 0.09709489812462915 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +184.99236 0.09050982053435336 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" +188.98734 0.01982457007268358 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + +SCANNUMBER: 3476 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +COLLISION_ENERGY: +NUM PEAKS: 18 +89.03882 0.010213437785323519 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.08585 0.019606407284892012 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +109.10148 0.045263316945454844 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" +115.05463 0.014196009409342767 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06245 0.01612405831152165 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 0.021732998166967617 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +130.078 0.01076007284685735 +139.03134 0.028257680673846323 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +142.07797 0.02272893115054046 +149.01559 0.015528561295195052 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.03107 0.07025717374718077 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +155.06064 0.012844505789045795 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09335 0.021173599692440422 +163.0309 0.0866366292419332 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 0.022351959235463827 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 0.034714807338214713 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 0.03762705719788163 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + +SCANNUMBER: 3161 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +COLLISION_ENERGY: +NUM PEAKS: 13 +95.08585 0.059446718123426376 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" +107.08563 0.019761300748991132 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 0.013883546007867741 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +139.0309 0.05268033414085097 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +141.07028 0.01058455598700775 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 0.05246938470965878 +151.03107 0.055533676025616194 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +156.09335 0.011539987998361681 +163.0309 0.050634467562238654 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 0.010501243026825884 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 0.08202707036198592 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 0.024678797423140303 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + +SCANNUMBER: 1883 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +COLLISION_ENERGY: +NUM PEAKS: 59 +113.03991 0.010809498943602676 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02419 0.48758361671386136 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03554 0.04877682916647209 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" +128.04956 0.010305003771331372 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.01041 0.010502414925698403 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.0451 0.015595481194995521 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99483 0.9429290720826664 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 0.06683393547273249 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 0.0136560404275402 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +146.06032 0.010039666198257404 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +148.05606 0.02807837576611802 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.01559 0.010600059152589623 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +155.06064 0.014050862736274265 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06824 0.03907254966058018 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" +157.07619 0.02617785117604688 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +164.0265 0.01316640415936104 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +175.06673 0.015015276368540446 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.05058 0.013494715183111228 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" +177.06996 0.03515333681456229 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +183.0555 0.0213748873199773 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +183.06081 0.06234937670435168 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06332 0.013987181718736513 +184.06868 0.04188937333633342 +196.06854 0.06884554806006393 +197.07671 0.04325993034711815 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" +203.0621 0.02488229625258439 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06998 0.014011946558890083 +204.08092 0.03487667817170383 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 0.02105294439798089 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +207.06059 0.6243456775447996 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" +208.0686 0.44879197109730884 +209.07669 0.01810805112029061 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" +217.0218 0.11709382478097267 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03754 0.029023685093122874 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" +222.07198 0.27227738885185954 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.03162 0.02123903448256343 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +223.0799 0.03102963714556207 +224.08748 0.2945190455772118 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" +225.07111 0.17483835635048334 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" +225.09467 0.015600434163026235 +231.03761 0.010404063131945654 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" +232.07594 0.07022318073946397 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +234.07179 0.13953926076244574 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.032 0.13622572514989803 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +235.05521 0.02026613004795888 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" +235.07939 0.18701487447056309 +236.06332 0.34442656658840975 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" +242.08463 0.01000994839007312 +243.03766 0.7289997693332031 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" +250.06654 0.07455561263261572 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" +251.07462 0.1018372681126503 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" +251.0981 0.05178257319425399 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" +252.08234 1.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.06421 0.025364149285286713 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" +261.08243 0.07893120610432083 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0907 0.08578752899255215 +263.09796 0.023319988622324865 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" +269.04013 0.011607634363409171 +270.04846 0.012000333971558643 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + +SCANNUMBER: 1764 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI: +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +COLLISION_ENERGY: +NUM PEAKS: 22 +87.0807 0.06537544263699509 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +89.03882 0.02394322850289062 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 0.0166617691830898 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04928 0.011928216031699915 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.04659 0.010082300913979759 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05439 0.08484418217048742 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.0154 0.03167871270941711 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.0543 0.010188146190381695 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 0.010245955269355523 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01882 0.01424472024215544 +127.01254 0.6658103524299855 +129.07021 0.037567122303802776 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 0.09987520527192298 +137.01562 0.05497593717792972 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" +139.0309 0.1293488908773298 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +140.99162 0.02273735430538499 +141.00285 0.01086065295437522 +141.01048 0.017999328818372486 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +151.03107 0.03359635083915924 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 0.16345260334656592 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" +173.50876 0.01431263348679518 + +SCANNUMBER: 2459 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI: +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +COLLISION_ENERGY: +NUM PEAKS: 5 +102.04659 0.01202876048019957 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +122.99965 0.022644447849590913 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.01562 0.04608367579444327 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 1.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.99223 0.06261786084702066 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + +SCANNUMBER: 3131 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +COLLISION_ENERGY: +NUM PEAKS: 5 +122.99965 0.012501840914463172 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +158.97626 1.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.9556 0.05458289725490261 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +186.97108 0.016170386379584394 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +190.96622 0.017805654711689073 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + +SCANNUMBER: 2993 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI: +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +COLLISION_ENERGY: +NUM PEAKS: 15 +89.03882 0.010728205217964913 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +103.05439 0.020645658683494494 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +115.0543 0.1102904074762552 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 0.1510664756269891 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +129.07021 0.02631326331887773 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 0.05396921030399977 +133.06488 0.012261098985008271 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +137.01562 0.011109172393253298 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.0309 0.07548496738532628 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +143.06068 0.019665481830491213 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +144.09352 0.014930467337055855 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +151.03107 0.30426614864611706 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 0.06491743568888465 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +179.0621 0.012801782477861923 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + +SCANNUMBER: 1845 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +COLLISION_ENERGY: +NUM PEAKS: 6 +115.05463 0.013354169419305001 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +149.01559 0.031292341122468086 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 0.07247117690616442 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" +158.97679 1.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +176.96693 0.019131874110244314 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" +184.99236 0.015838910693481086 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + +SCANNUMBER: 2640 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +COLLISION_ENERGY: +NUM PEAKS: 2 +278.05542 1.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +346.09351 0.0323336610215236 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + +SCANNUMBER: 2549 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +COLLISION_ENERGY: +NUM PEAKS: 59 +89.03882 0.01319079815955831 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05464 0.010086593867218444 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04953 0.015722049510862413 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +95.08585 0.01810977511539562 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +105.04505 0.012046272332744202 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.07019 0.010344664200354582 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.06509 0.01740433686964826 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10148 0.011940928114761716 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.01572 0.012195778318963891 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05463 0.015727109713472926 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +123.0806 0.010423787368446232 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" +124.08866 0.015598074546904858 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" +125.0157 1.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01254 0.07137760795942269 +128.06239 0.06976915355690842 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +130.078 0.010673807379247465 +138.99483 0.010283711759818863 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.03134 0.024164077529664287 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" +141.0033 0.017604214872763504 +141.01048 0.016525011661466926 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.07028 0.03728426286188499 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 0.014781081834516653 +145.0649 0.019418757527051383 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.01559 0.037765672137512384 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.97079 0.024956919275047774 +151.01263 0.017952678825260162 +151.03107 0.018832464051860637 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" +152.0202 0.03884257525671328 +152.06247 0.013718209277099455 +153.06992 0.03187582630808537 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07816 0.03875195162814319 +155.00728 0.01198071970801711 +155.06064 0.04016788832224842 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07307 0.014548772532852215 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +155.08603 0.024346934851271446 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +156.09389 0.11437115942122322 +160.97346 0.011960938915994196 +161.97681 0.013715679175794198 +162.0233 0.021453879013315694 +162.97058 0.33337281824764264 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +163.0309 0.17111305136657673 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" +165.04663 0.011784061833835827 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" +165.06996 0.13047617426601762 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07343 0.043994781551053304 +167.0768 0.029099155130171413 +167.08606 0.010539942019278452 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" +174.97041 0.021490450477637126 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" +175.0313 0.12726455567280914 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03931 0.01751635135470824 +177.04655 0.016965019279371947 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.96568 0.0296203559990542 +181.10179 0.036119036206209695 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +185.07611 0.017595244513590323 +188.98663 0.03280437348711442 +189.04662 0.15798596575806895 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" +189.05568 0.01535104465582802 +190.04179 0.011132215733917986 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" +191.06258 0.13368871289606435 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" +196.12456 0.017180997927157004 + +SCANNUMBER: 3229 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +COLLISION_ENERGY: +NUM PEAKS: 21 +85.06505 0.011135368983516128 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +87.04429 0.02324291499214724 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 0.014761468329777719 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" +97.06514 0.1443411092436387 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 0.46895453006658927 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 0.042797940342927394 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 0.08814341877250373 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +101.06004 0.012940694869758736 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" +111.04435 0.013746591879035588 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 0.053819492768713825 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 0.023958166804358954 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 0.04464581992296907 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" +127.07556 0.02700906262519275 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 1.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 0.01647702340992367 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 0.02194867062697767 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 0.019448203920798247 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" +173.50752 0.01369820891211336 +183.11732 0.017126550167671756 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" +211.11166 0.01773002566774688 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" +213.09132 0.013034400435213532 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + +SCANNUMBER: 3373 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI: +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +COLLISION_ENERGY: +NUM PEAKS: 11 +95.04928 0.015907237621241757 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" +98.06031 0.014580887789848493 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +108.08107 0.037405954281116656 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.10148 0.012463745858686613 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" +114.0916 0.012672983735379959 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" +119.08569 0.01093630392830673 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11689 0.02037139533044922 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" +126.09174 0.10191665805024402 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" +140.10709 0.011575258731622039 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" +158.11794 1.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" +173.50876 0.012542977123180667 + +SCANNUMBER: 1283 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenpropimorph +RETENTION_TIME: 4.613603 +PRECURSOR_MZ: 304.2642 +COLLISION_ENERGY: +NUM PEAKS: 14 +91.05441 0.035151495247177686 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +98.09655 0.19761619421384274 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +102.09142 0.014641705439038272 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" +105.0699 0.13160849845316183 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08563 0.020864334261027132 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +116.10709 0.10154788033360226 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" +117.06997 0.04071765803471025 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 0.20306305563838467 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" +130.1226 0.15292864619761531 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" +132.09351 0.1886110667921022 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.10147 0.012019338065300767 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 1.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +161.13254 0.03023264519987195 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" +304.26379 0.08762397142855771 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + +SCANNUMBER: 4501 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spirodiclofen +RETENTION_TIME: 7.279784 +PRECURSOR_MZ: 411.1127 +COLLISION_ENERGY: +NUM PEAKS: 3 +313.03357 0.04348173052348791 +313.03952 1.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" +411.11246 0.18866097803066476 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + +SCANNUMBER: 2899 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +INCHI: +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinosad +RETENTION_TIME: 6.884336 +PRECURSOR_MZ: 732.4695 +COLLISION_ENERGY: +NUM PEAKS: 24 +85.06505 0.011911099346738821 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +95.08585 0.011524493936343316 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" +97.06514 0.16819325503983415 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" +98.09655 0.48368206580047834 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 0.0811064244720201 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 0.06972046311732788 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" +101.05976 0.07280261854834562 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" +113.05991 0.01456950805741203 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" +115.0755 0.017565014081757074 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 0.022485316283438236 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" +125.05997 0.05620078059813315 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" +129.09106 0.0206540899994136 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" +142.12299 1.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +145.08598 0.032751837737274414 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" +155.08551 0.04446420855349217 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.08623 0.0266408432870952 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 0.018734125877837113 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 0.02204838378381743 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.50937 0.012695407515926948 +183.08075 0.010088881980232141 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" +197.09599 0.030875362117534597 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" +199.07574 0.017041514074713736 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" +201.0916 0.014516560192181505 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" +225.09103 0.013909850546972332 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + +SCANNUMBER: 1978 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spirotetramat +RETENTION_TIME: 6.637813 +PRECURSOR_MZ: 374.1972 +COLLISION_ENERGY: +NUM PEAKS: 25 +117.07031 0.06850028670501421 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 0.03895116049984491 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +131.08598 0.012193042061711741 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" +143.08594 0.03143152340576464 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.06535 0.016450652897393052 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +145.10147 0.08146842965352986 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" +147.08087 0.014372575060487659 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +155.08603 0.0422428023453106 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.10155 0.010629600378591729 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.11253 0.011292510453213426 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" +169.10155 0.013395630882123779 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.06003 0.044547308766274746 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.09608 0.02281639268038571 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" +182.10933 0.013373136101653239 +183.11732 0.020098618162838866 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +188.10699 0.02399714000533603 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" +192.09375 0.010216550043678635 +197.13313 0.02681323391671104 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" +207.11739 0.014525530857220555 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" +216.10236 1.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +225.12729 0.01341394463853784 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +244.13345 0.12729206134154603 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +253.12317 0.010522722951147957 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" +270.14972 0.11455744600751835 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" +302.17508 0.010175305983454817 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + +SCANNUMBER: 2785 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinetoram J +RETENTION_TIME: 6.875065 +PRECURSOR_MZ: 748.4996 +COLLISION_ENERGY: +NUM PEAKS: 19 +87.04429 0.019515030082656624 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 0.015281412428761165 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" +97.06488 0.14732926841818092 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 0.4769861921396481 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 0.042498548939232404 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 0.08479027331502696 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +111.04435 0.01080309569532254 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 0.05173886995811418 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 0.02367109515595548 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 0.04743868015056022 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" +127.07556 0.026930000998317077 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 1.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 0.022834142613785073 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +157.10155 0.05616451246957441 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" +160.13321 0.02780185750631003 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +171.11707 0.012207211159338939 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" +199.11194 0.01305185530492009 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" +203.10715 0.030856484971190437 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" +217.12222 0.012536146557614937 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + +SCANNUMBER: 1646 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hydramethylnon +RETENTION_TIME: 6.67979 +PRECURSOR_MZ: 495.1986 +COLLISION_ENERGY: +NUM PEAKS: 48 +86.09703 0.0443908371214592 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" +97.07668 0.08264179886682367 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" +102.04713 0.012203051043918268 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" +109.07671 0.011421433782210316 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" +111.09241 0.015777347419688358 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" +112.08799 0.10785763394520657 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" +112.1001 0.10004236103144988 +113.10799 0.07823857582962018 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" +126.10352 0.15132042708916735 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" +127.11132 0.05157811711588104 +128.1188 0.2151031697297816 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" +151.03604 0.23418752666308285 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" +153.11414 0.023849710557943517 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" +159.04243 0.1425046091051476 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" +163.12367 0.01998466005834576 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" +169.04726 0.019866798923055123 +171.04259 0.7476685313018032 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" +178.04718 0.07117627962179471 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" +183.04219 0.0733961476203222 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" +196.0376 0.016364703738942082 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" +198.05374 0.05198515789418439 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" +209.05803 0.017373496089664434 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" +213.06461 0.08074372475676146 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" +214.04874 0.020603505993898513 +218.05339 0.010364657254270404 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" +223.04858 0.01299051637722461 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" +225.06474 0.10712939908065315 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" +238.05968 0.3239021932517752 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" +239.08025 0.01162116791987842 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" +247.08057 0.023940505618272375 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" +253.14586 0.023883974259487933 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" +255.08643 0.02040684584258341 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" +267.08603 0.11718898193320752 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" +270.13541 0.01878423089986077 +281.12677 0.029436343365775136 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" +295.14307 0.0330282589316173 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" +298.08517 0.037541545675313565 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" +298.15424 0.012784709242127408 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" +299.09323 0.023794603729420223 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" +307.14276 0.014428992039874852 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" +323.14941 1.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" +328.07541 0.013966919408325104 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" +334.15344 0.05259185783487895 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" +348.08228 0.030338071021080798 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" +353.0658 0.01965176982889892 +366.07346 0.014523385913495024 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" +368.08932 0.4360458638763868 +495.20059 0.18242354583576065 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + +SCANNUMBER: 742 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aminocarb_1 +RETENTION_TIME: 0.8035756 +PRECURSOR_MZ: 209.129 +COLLISION_ENERGY: +NUM PEAKS: 5 +120.05733 0.020027240065859438 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 0.21728015751499513 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 0.10518979131099249 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 1.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 0.021119268170027246 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +SCANNUMBER: 1198 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aminocarb_2 +RETENTION_TIME: 1.13997 +PRECURSOR_MZ: 209.129 +COLLISION_ENERGY: +NUM PEAKS: 5 +120.05733 0.020253895131141394 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 0.21850443618190846 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 0.1027057210002444 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 1.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 0.019840741012115307 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +SCANNUMBER: 687 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propamocarb_1 +RETENTION_TIME: 0.7535679 +PRECURSOR_MZ: 189.1603 +COLLISION_ENERGY: +NUM PEAKS: 2 +86.0966 0.040000492196502306 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 1.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +SCANNUMBER: 1108 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propamocarb_2 +RETENTION_TIME: 1.081971 +PRECURSOR_MZ: 189.1603 +COLLISION_ENERGY: +NUM PEAKS: 2 +86.0966 0.04301077413330472 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 1.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +SCANNUMBER: 711 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Formetanate_1 +RETENTION_TIME: 0.7730471 +PRECURSOR_MZ: 222.1239 +COLLISION_ENERGY: +NUM PEAKS: 13 +93.03365 0.011901369717773199 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 0.0131272903178779 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 0.5451171913827721 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.04142 0.012769454034604093 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 1.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 0.4480242798544799 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 0.039156566627127964 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +122.75254 0.011119431172841551 +150.98424 0.012789333828119306 +165.1024 0.9534812831744054 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" +173.50876 0.017335179945264304 +200.05632 0.013624285155758182 +208.52768 0.014379717309336213 + +SCANNUMBER: 1161 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +COLLISION_ENERGY: +NUM PEAKS: 15 +91.05441 0.023039965057872897 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03365 0.09900633326053723 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 0.014646574943583023 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 0.47884545388367183 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05429 0.013507316007861979 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06996 0.020277353133872026 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.04177 0.016291766761301594 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 1.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 0.41279755405110286 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 0.02854698988134236 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +124.07605 0.01473757006624445 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" +135.04427 0.015207104899177403 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +145.06488 0.011163281648103662 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +164.95049 0.01400596928004659 +165.1024 0.9601878139331732 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + +SCANNUMBER: 1328 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +COLLISION_ENERGY: +NUM PEAKS: 5 +134.07283 0.048004709909413995 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" +136.07611 0.474709014573502 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +150.092 0.02866330157050705 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09932 1.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +166.12282 0.02811286892205852 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + +SCANNUMBER: 3999 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Monceren +RETENTION_TIME: 7.14553 +PRECURSOR_MZ: 329.1426 +COLLISION_ENERGY: +NUM PEAKS: 5 +89.03881 0.014711534999784734 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +94.06543 0.016966589174607548 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +106.06545 0.011922830429775924 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" +125.01307 0.013678447019393882 +125.01532 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +SCANNUMBER: 2271 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Desmedipham +RETENTION_TIME: 6.430396 +PRECURSOR_MZ: 301.1192 +COLLISION_ENERGY: +NUM PEAKS: 3 +136.03947 0.2736671949482495 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +154.04993 0.15474967323186417 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" +182.08162 1.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + +SCANNUMBER: 2458 +PRECURSORTYPE: [M+H]+ +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N +INCHI: +SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Phenmedipham +RETENTION_TIME: 6.570995 +PRECURSOR_MZ: 301.1185 +COLLISION_ENERGY: +NUM PEAKS: 2 +136.03947 0.36898395493981717 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +168.06587 1.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/model.json Thu Jan 05 10:08:12 2023 +0000 @@ -0,0 +1,1 @@ +{"vector_size": 300, "index_to_key": ["peak@95.05", "peak@91.05", "peak@92.05", "peak@115.05", "peak@125.02", "peak@89.04", "peak@173.51", "peak@93.06", "peak@105.07", "peak@105.05", "peak@155.06", "peak@111.04", "peak@120.04", "peak@110.07", "peak@106.07", "peak@118.07", "peak@127.02", "peak@119.06", "peak@119.09", "peak@110.05", "peak@137.02", "peak@149.02", "peak@142.07", "peak@94.07", "peak@107.05", "peak@103.05", "peak@138.08", "peak@96.06", "peak@85.05", "peak@96.04", "peak@158.98", "peak@117.06", "peak@129.07", "peak@139.01", "peak@143.06", "peak@129.01", "peak@120.08", "peak@146.06", "peak@128.06", "peak@119.05", "peak@123.00", "peak@104.05", "peak@131.06", "peak@123.04", "peak@105.04", "peak@163.03", "peak@109.07", "peak@138.99", "peak@117.07", "peak@144.06", "peak@170.10", "peak@110.06", "peak@95.09", "peak@145.06", "peak@85.08", "peak@147.08", 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