Mercurial > repos > recetox > isolib
changeset 5:964b4559eb1b draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
| author | recetox |
|---|---|
| date | Thu, 15 May 2025 16:42:56 +0000 |
| parents | 2b1118bce0b1 |
| children | |
| files | isolib.R isolib.xml test-data/test2.msp test-data/test2.tabular test-data/test3.msp test-data/test3.tabular test-data/test4.msp test-data/test5.tabular test-data/test6.tabular test-data/test7.msp |
| diffstat | 10 files changed, 2370 insertions(+), 512 deletions(-) [+] |
line wrap: on
line diff
--- a/isolib.R Fri Nov 01 08:45:59 2024 +0000 +++ b/isolib.R Thu May 15 16:42:56 2025 +0000 @@ -6,6 +6,30 @@ library(tidyselect) +isotopes <- data.frame( + element = character(), + abundance = numeric(), + isotope = character() +) +element <- character() +abundance <- numeric() +adducts <- data.frame( + Name = character(), + Mult = numeric(), + Formula_add = character(), + Formula_ded = character(), + Charge = numeric(), + Ion_mode = character(), + Mass = numeric() +) +mz <- numeric() +peaks <- numeric() +isos <- character() +retention_time <- numeric() +full_formula <- character() +name <- character() + + parse_args <- function() { args <- commandArgs(trailingOnly = TRUE) @@ -14,6 +38,19 @@ col_types = "ccd", col_select = all_of(c("name", "formula")) | any_of("rt") ) + # Handle missing or empty rel_to argument + rel_to_value <- if (length(args) >= 8 && args[8] != "") { + if (args[8] == "none") 0 else as.numeric(args[8]) + } else { + 0 # Default value is 0 + } + + if (!rel_to_value %in% c(0, 1, 2, 3, 4)) { + stop( + "Invalid value for rel_to. Expected 'none' (0),", + " or a numeric value between 0 and 4." + ) + } parsed <- list( compound_table = compound_table, @@ -22,15 +59,17 @@ append_adducts = args[4], append_isotopes = args[5], out_format = args[6], - outfile = args[7] + outfile = args[7], + rel_to = rel_to_value ) - return(parsed) + parsed } generate_isotope_spectra <- function(compound_table, adducts_to_use, append_adducts, - threshold) { + threshold, + rel_to) { data(isotopes) data(adducts) @@ -39,17 +78,23 @@ dplyr::slice_max(abundance, n = 1) |> dplyr::filter(!stringr::str_detect(element, "\\[|\\]")) - chemforms <- check_chemform(isotopes, compound_table$formula)[, 2] + chemforms <- enviPat::check_chemform(isotopes, compound_table$formula)[, 2] spectra <- data.frame() for (current in adducts_to_use) { adduct <- adducts[adducts$Name == current, ] - multiplied_chemforms <- multiform(chemforms, adduct$Mult) + multiplied_chemforms <- enviPat::multiform(chemforms, adduct$Mult) if (adduct$Ion_mode == "negative") { - merged_chemforms <- subform(multiplied_chemforms, adduct$Formula_ded) + merged_chemforms <- enviPat::subform( + multiplied_chemforms, + adduct$Formula_ded + ) } else { - merged_chemforms <- mergeform(multiplied_chemforms, adduct$Formula_add) + merged_chemforms <- enviPat::mergeform( + multiplied_chemforms, + adduct$Formula_add + ) } charge_string <- paste0( @@ -57,7 +102,8 @@ if (abs(adduct$Charge) > 1) abs(adduct$Charge) else "" ) adduct_string <- paste0("[", adduct$Name, "]", charge_string) - precursor_mz <- calculateMass(multiplied_chemforms) + adduct$Mass + precursor_mass <- MetaboCoreUtils::calculateMass(multiplied_chemforms) + precursor_mz <- precursor_mass + adduct$Mass if (append_adducts == TRUE) { names <- paste( @@ -88,6 +134,7 @@ chemforms = merged_chemforms, charge = adduct$Charge, threshold = threshold, + rel_to = rel_to, ) mzs <- list() @@ -126,12 +173,12 @@ spectra_df$isotopes <- isos spectra <- rbind(spectra, spectra_df) } - return(spectra) + spectra } write_to_msp <- function(spectra, file) { - sps <- Spectra(dplyr::select(spectra, -isotopes)) - export(sps, MsBackendMsp(), file = file) + sps <- Spectra::Spectra(dplyr::select(spectra, -isotopes)) + Spectra::export(sps, MsBackendMsp::MsBackendMsp(), file = file) } write_to_table <- function(spectra, file, append_isotopes) { @@ -166,7 +213,8 @@ args$compound_table, args$adducts_to_use, args$append_adducts, - args$threshold + args$threshold, + args$rel_to ) if (args$out_format == "msp") {
--- a/isolib.xml Fri Nov 01 08:45:59 2024 +0000 +++ b/isolib.xml Thu May 15 16:42:56 2025 +0000 @@ -1,4 +1,4 @@ -<tool id="isolib" name="isolib" version="2.6+galaxy0" profile="21.09"> +<tool id="isolib" name="isolib" version="2.6+galaxy1" profile="21.09"> <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description> <creator> <person @@ -37,6 +37,7 @@ #end if '${formatting.out_format}' '${isotope_library}' + '${rel_to.value}' ]]></command> <inputs> <param name="input_file" type="data" format="tabular" label="Table with input compounds"/> @@ -58,7 +59,36 @@ </param> </when> </conditional> - <param name="threshold" type="float" min="0" max="100" value="1" label="Threshold" help="Probability threshold to use as cutoff for isotopic pattern distribution - this can be used to remove low abundant peaks and improve computation performance." /> + <conditional name="rel_to"> + <param name="value" type="select" label="Intensity normalization mode"> + <option value="0" selected="true">0 - Relative to most intense peak</option> + <option value="1">1 - Relative to monoisotopic peak</option> + <option value="2">2 - No normalization (absolute probabilities)</option> + <option value="3">3 - Prune by most intense peak (%), output absolute</option> + <option value="4">4 - Prune by mono peak (%), output absolute</option> + </param> + + <when value="0"> + <param name="threshold" type="float" label="Threshold (% of base peak)" value="1.0" min="0" max="100" + help="Remove peaks below this % of the most intense peak"/> + </when> + <when value="1"> + <param name="threshold" type="float" label="Threshold (% of monoisotopic peak)" value="1.0" min="0" max="100" + help="Remove peaks below this % of the monoisotopic peak"/> + </when> + <when value="2"> + <param name="threshold" type="float" label="Threshold (absolute probability)" value="0.0001" min="0" max="1" + help="Remove peaks with probability below this absolute value"/> + </when> + <when value="3"> + <param name="threshold" type="float" label="Threshold (% of base peak)" value="1.0" min="0" max="100" + help="Remove peaks below this % of the most intense peak (output is not normalized)"/> + </when> + <when value="4"> + <param name="threshold" type="float" label="Threshold (% of monoisotopic peak)" value="1.0" min="0" max="100" + help="Remove peaks below this % of the monoisotopic peak (output is not normalized)"/> + </when> + </conditional> <param name="append_adduct" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="true" label="Append adduct to compound name" help="Append the adduct string to the compound name for easy identification." /> <conditional name="formatting"> <param name="out_format" type="select" label="Output Format" help="Choose the output format, either MSP or Tabular"> @@ -82,35 +112,150 @@ </outputs> <tests> + <!-- Test 1: Default settings with rel_to = 0 --> <test> <param name="input_file" value="lc_markers_neg.tsv"/> + <conditional name="rel_to"> + <param name="value" value="0"/> + <param name="threshold" value="1.0"/> + </conditional> <output name="isotope_library" file="test0.msp"/> </test> + + <!-- Test 2: rel_to = 1 (Relative to monoisotopic peak) --> <test> <param name="input_file" value="markers_no_rt.tsv"/> + <conditional name="rel_to"> + <param name="value" value="1"/> + <param name="threshold" value="1.0"/> + </conditional> <output name="isotope_library" file="test1.msp"/> </test> + + <!-- Test 3: rel_to = 2 (No normalization, absolute probabilities) --> + <test> + <param name="input_file" value="lc_markers_neg.tsv"/> + <conditional name="rel_to"> + <param name="value" value="2"/> + <param name="threshold" value="0.0001"/> + </conditional> + <output name="isotope_library" file="test2.msp"/> + </test> + + <!-- Test 4: rel_to = 3 (Prune by most intense peak, output absolute) --> + <test> + <param name="input_file" value="lc_markers_neg.tsv"/> + <conditional name="rel_to"> + <param name="value" value="3"/> + <param name="threshold" value="5.0"/> + </conditional> + <output name="isotope_library" file="test3.msp"/> + </test> + + <!-- Test 5: rel_to = 4 (Prune by monoisotopic peak, output absolute) --> <test> <param name="input_file" value="lc_markers_neg.tsv"/> - <param name="out_format" value="tabular"/> - <param name="append_isotopes" value="TRUE" /> - <output name="isotope_library" file="test2.tabular"/> + <conditional name="rel_to"> + <param name="value" value="4"/> + <param name="threshold" value="2.0"/> + </conditional> + <output name="isotope_library" file="test4.msp"/> </test> + + <!-- Test 6: Tabular output with rel_to = 2 and append_isotopes = TRUE --> + <test> + <param name="input_file" value="lc_markers_neg.tsv"/> + <conditional name="formatting"> + <param name="out_format" value="tabular"/> + <param name="append_isotopes" value="TRUE"/> + </conditional> + <conditional name="rel_to"> + <param name="value" value="2"/> + <param name="threshold" value="0.01"/> + </conditional> + <output name="isotope_library" file="test5.tabular"/> + </test> + + <!-- Test 7: Tabular output with rel_to = 3 and custom adducts --> <test> <param name="input_file" value="lc_markers_neg.tsv"/> - <param name="out_format" value="tabular"/> - <param name="adducts" value="M-H,2M-H"/> - <output name="isotope_library" file="test3.tabular"/> + <conditional name="formatting"> + <param name="out_format" value="tabular"/> + <param name="append_isotopes" value="FALSE"/> + </conditional> + <conditional name="ionization"> + <param name="ionization" value="negative"/> + <param name="adducts" value="M-H,2M-H"/> + </conditional> + <conditional name="rel_to"> + <param name="value" value="3"/> + <param name="threshold" value="1.0"/> + </conditional> + <output name="isotope_library" file="test6.tabular"/> + </test> + + <!-- Test 8: Positive ionization mode with rel_to = 0 --> + <test> + <param name="input_file" value="lc_markers_neg.tsv"/> + <conditional name="ionization"> + <param name="ionization" value="positive"/> + <param name="adducts" value="M+H"/> + </conditional> + <conditional name="rel_to"> + <param name="value" value="0"/> + <param name="threshold" value="1.0"/> + </conditional> + <output name="isotope_library" file="test7.msp"/> </test> </tests> <help><![CDATA[ This tool computes isotopic patterns for given compounds and adduct forms. + The compound table input file should contain the following columns: - - name: compound name - - formula: compound formula - - rt (optional): retention time + - **name**: Compound name. + - **formula**: Compound formula. + - **rt** (optional): Retention time. The output is a spectral library in the MSP format. + + ## Parameters: + + ### **rel_to Modes**: + - **0**: Normalize to the most intense peak (threshold in percentage). + - **1**: Normalize to the monoisotopic peak (threshold in percentage). + - **2**: No normalization (threshold is an absolute probability). + - **3**: Prune by percentage of most intense peak, output absolute intensities. + - **4**: Prune by percentage of monoisotopic peak, output absolute intensities. + + ### **Threshold Behavior**: + The threshold's units and behavior change based on the selected **rel_to** mode. Use this to tailor output to your downstream needs. + + #### **Threshold for Modes 0, 1, 3, 4 (Percentage of Peak Intensity)**: + - The threshold is a **percentage** of the most intense or monoisotopic peak. + - Example 1: To remove isotopes with a probability of less than 1% of the most intense peak, set the threshold to `1` and select **rel_to = 0**. + - Example 2: To remove isotopes with a probability of less than 1% of the monoisotopic peak, set the threshold to `1` and select **rel_to = 1**. + - Example 3: To remove isotopes with a probability of less than 1% of the most intense peak but output absolute intensities, set the threshold to `1` and select **rel_to = 3**. + - Example 4: To remove isotopes with a probability of less than 1% of the monoisotopic peak but output absolute intensities, set the threshold to `1` and select **rel_to = 4**. + + #### **Threshold for Mode 2 (Absolute Probability)**: + - The threshold is an **absolute probability** (e.g., `0.01`, `0.0005`, etc.). + - Example 1: To remove isotopes with a probability of less than `0.01`, set the threshold to `0.01` and select **rel_to = 2**. + - **Important**: Be cautious with very small threshold values in **rel_to = 2**. If the threshold is too low (e.g., `0.0001`), it may prune almost all peaks, resulting in a sparse or empty output. Similarly, a threshold that is too high may result in no isotopes being removed. + - Consider using threshold values like `0.01`, `0.1`, or `0.5` depending on your data. + + ### **General Guidance**: + - **Threshold Selection**: + - For **modes 0, 1, 3, and 4**: The threshold is **relative** to the most intense or monoisotopic peak, and a **percentage** threshold works well for most data sets. + - For **mode 2**: The threshold is **absolute**, and users must be careful not to choose a value that’s too small or too large. + + #### Example Scenarios: + 1. **Scenario 1**: You have a dataset with peaks that vary significantly in intensity. You want to keep isotopes that are at least 1% of the most intense peak. Set the threshold to `1` and use **rel_to = 0** or **rel_to = 3**. + 2. **Scenario 2**: You want to remove isotopes with an absolute probability below `0.005` regardless of peak intensity. Set the threshold to `0.005` and use **rel_to = 2**. + + + + + @TOOL_VERSION@ ]]></help> <citations> <citation type="doi">10.1021/acs.analchem.5b00941</citation>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2.msp Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,693 @@ +NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C8H6Cl2O3 +charge: -1 +ionization_mode: negative +precursor_mz: 218.962123412 +retention_time: 484.2 +Num Peaks: 18 +218.962123019909 0.522497733874767 +219.965477859909 0.0452095481852623 +219.966339899909 0.000597098365645753 +219.968399765909 0.000300470751114369 +220.959172909909 0.334354410483747 +220.966368799909 0.00322118855150998 +220.968832699909 0.00171140966293144 +221.962527749909 0.028930291658151 +221.963389789909 0.000382092512757472 +221.965449655909 0.000192275897756397 +221.969723639909 0.000278716001222334 +222.956222799909 0.053489644338213 +222.963418689909 0.00206128855566531 +222.965882589909 0.00109515760901421 +223.959577639909 0.00462823567709596 +223.966773529909 0.000178354695607956 +224.960468579909 0.000329762635885211 +224.962932479909 0.000175202088453698 + +NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H15N3O1 +charge: -1 +ionization_mode: negative +precursor_mz: 180.1142361 +retention_time: 451.8 +Num Peaks: 10 +180.114235677909 0.894221400895406 +181.111270637909 0.00980057177905359 +181.117590517909 0.0870449013506799 +181.118452557909 0.000340631867778957 +181.120512423909 0.00143986203957616 +182.114625477909 0.000954002893280967 +182.118481457909 0.00183761928670227 +182.120945357909 0.00376581600910654 +182.123867263909 0.000140158409391675 +183.121836297909 0.000178876718194106 + +NAME: 3,5,6-Trichloro-2-pyridinol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C5H2Cl3N1O1 +charge: -1 +ionization_mode: negative +precursor_mz: 195.912920724 +retention_time: 499.2 +Num Peaks: 19 +195.912920371909 0.409514855421874 +196.909955331909 0.00149607980422299 +196.916275211909 0.0221460070404026 +196.917137251909 0.000155994712210985 +197.909970261909 0.393082369143066 +197.917166151909 0.000841550421138207 +197.919630051909 0.000479050389835858 +198.907005221909 0.00143604703488775 +198.913325101909 0.0212573605065744 +198.914187141909 0.000149735156705158 +199.907020151909 0.125769754857813 +199.914216041909 0.000807781766435724 +199.916679941909 0.00045982767091953 +200.904055111909 0.00045947439447834 +200.910374991909 0.00680145747992823 +201.904070041909 0.0134136697366833 +201.911265931909 0.000258456045649445 +201.913729831909 0.00014712543219495 +202.907424881909 0.00072539303640206 + +NAME: 3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H10O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.05571818 +retention_time: 517.8 +Num Peaks: 10 +213.055717727909 0.862272901176545 +214.059072567909 0.121239422373049 +214.059934607909 0.000985385594335497 +214.061994473909 0.000892555096553828 +215.059963507909 0.0053158959694415 +215.062427407909 0.0078677559045282 +215.063289447909 0.000138549617074768 +215.065349313909 0.000125497234338055 +216.063318347909 0.000747438723692826 +216.065782247909 0.000312016870502028 + +NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H9F1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 231.046296368 +retention_time: 532.2 +Num Peaks: 10 +231.046295895909 0.862372073965051 +232.049650735909 0.121253366510198 +232.050512775909 0.000985498926712069 +232.052572641909 0.00079347355750696 +233.050541675909 0.00531650736778879 +233.053005575909 0.00786866080052026 +233.053867615909 0.000138565552113261 +233.055927481909 0.000111565927271018 +234.053896515909 0.000747524689032064 +234.056360415909 0.000312052756569034 + +NAME: 4-nitrophenol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H5N1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 138.01966702 +retention_time: 165 +Num Peaks: 9 +138.019666577909 0.926861177685563 +139.016701537909 0.00338610009110708 +139.023021417909 0.0601480719775732 +139.023883457909 0.00105919558783999 +139.025943323909 0.000426405178330867 +140.020056377909 0.00021973883134446 +140.023912357909 0.00571408146071575 +140.026376257909 0.00162636300960283 +141.027267197909 0.00037081171512984 + +NAME: 6-Chloronicotinic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H4Cl1N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 155.985780048 +retention_time: 172.2 +Num Peaks: 15 +155.985779635909 0.70398146431364 +156.982814595909 0.00257185407894903 +156.989134475909 0.0456844334468166 +156.989996515909 0.000536329192816912 +156.992056381909 0.000242901538865175 +157.982829525909 0.22524433335484 +157.986169435909 0.000166898849558807 +157.990025415909 0.00289335485598597 +157.992489315909 0.00123527604842044 +158.979864485909 0.000822884673623606 +158.986184365909 0.0146170890542613 +158.987046405909 0.000171602687881229 +158.993380255909 0.00018776243986081 +159.987075305909 0.000925751342517159 +159.989539205909 0.000395236159103901 + +NAME: Acetochlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 23 +395.164616293909 0.757026298222216 +396.161651253909 0.00553128532965769 +396.164004103909 0.00597715258097339 +396.167971133909 0.155568024288463 +396.168833173909 0.00144185367104284 +396.170893039909 0.00235083700223524 +397.160412433909 0.0338705312921825 +397.165006093909 0.00113667270546791 +397.167358943909 0.00122829790732022 +397.168862073909 0.00777842112009956 +397.171325973909 0.0151432333356707 +397.172188013909 0.000296299253333681 +397.174247879909 0.000483094271256872 +398.157447393909 0.000247478288778242 +398.163767273909 0.00696035480814789 +398.166689179909 0.000105180095373195 +398.168360933909 0.000110645488260952 +398.170713783909 0.000119564427852963 +398.172216913909 0.00159845649824749 +398.174680813909 0.000928115550981669 +399.164658213909 0.000348018631018245 +399.167122113909 0.00067753175783346 +399.175571753909 0.000155596240555173 + +NAME: Alachlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 23 +395.164616293909 0.757026298222216 +396.161651253909 0.00553128532965769 +396.164004103909 0.00597715258097339 +396.167971133909 0.155568024288463 +396.168833173909 0.00144185367104284 +396.170893039909 0.00235083700223524 +397.160412433909 0.0338705312921825 +397.165006093909 0.00113667270546791 +397.167358943909 0.00122829790732022 +397.168862073909 0.00777842112009956 +397.171325973909 0.0151432333356707 +397.172188013909 0.000296299253333681 +397.174247879909 0.000483094271256872 +398.157447393909 0.000247478288778242 +398.163767273909 0.00696035480814789 +398.166689179909 0.000105180095373195 +398.168360933909 0.000110645488260952 +398.170713783909 0.000119564427852963 +398.172216913909 0.00159845649824749 +398.174680813909 0.000928115550981669 +399.164658213909 0.000348018631018245 +399.167122113909 0.00067753175783346 +399.175571753909 0.000155596240555173 + +NAME: Bentazone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H12N2O3S1 +charge: -1 +ionization_mode: negative +precursor_mz: 239.049587244 +retention_time: 747.6 +Num Peaks: 19 +239.049586541909 0.839597762562577 +240.046621501909 0.00613460166150343 +240.048974351909 0.00662910118877705 +240.052941381909 0.0908086127506274 +240.053803421909 0.000959472968635121 +240.055863287909 0.00106221332417394 +241.045382681909 0.0375649067364033 +241.049976341909 0.000663501847549648 +241.052329191909 0.000716985572828409 +241.053832321909 0.00517610417289999 +241.056296221909 0.00441972576967827 +241.057158261909 0.000103773989329787 +241.059218127909 0.000114886107031852 +242.042417641909 0.000274471597656486 +242.048737521909 0.00406291824602765 +242.057187161909 0.000559833363489638 +242.059651061909 0.000127473474808605 +243.049628461909 0.000231586932675281 +243.052092361909 0.000197745389210787 + +NAME: Diethylthiophosphate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C4H11O3P1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 169.009375842 +retention_time: 177 +Num Peaks: 12 +169.009374979909 0.902236924603131 +170.008762789909 0.00712367294928254 +170.012729819909 0.0390333977287112 +170.013591859909 0.00103105555905608 +170.015651725909 0.00103769179785035 +171.005171119909 0.0403674800459344 +171.012117629909 0.000308190844262906 +171.013620759909 0.00556227341069725 +171.016084659909 0.000633261936263838 +172.008525959909 0.00174641478415647 +172.016975599909 0.000240640151599962 +173.009416899909 0.000248864743609468 + +NAME: Fenhexamid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C14H17Cl2N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 300.056358144 +retention_time: 689.4 +Num Peaks: 26 +300.056357761909 0.488625306023648 +301.053392721909 0.00178509385556032 +301.059712601909 0.0739877396566688 +301.060574641909 0.000372259823950172 +301.062634507909 0.000899173968089843 +302.053407651909 0.31267891811017 +302.056747561909 0.000270299261662727 +302.060603541909 0.00200824378709961 +302.063067441909 0.00520150337927961 +302.065989347909 0.000136153098574607 +303.050442611909 0.00114230926765528 +303.056762491909 0.047345903096031 +303.057624531909 0.000238214839824503 +303.059684397909 0.000575395379791388 +303.063958381909 0.000304088668055718 +303.066422281909 0.000225032189056067 +304.050457541909 0.0500220233301908 +304.053797451909 0.000172968693313213 +304.057653431909 0.00128510637273745 +304.060117331909 0.00332852275379455 +305.047492501909 0.000182745358025106 +305.053812381909 0.0075743445818888 +305.061008271909 0.000194591058967017 +305.063472171909 0.000144001590884875 +306.054703321909 0.000205589879059898 +306.057167221909 0.000532493344456045 + +NAME: Fenvalerate free acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C11H13Cl1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 211.053131336 +retention_time: 585 +Num Peaks: 16 +211.053130913909 0.668860370672033 +212.056485753909 0.0795763323846136 +212.057347793909 0.000509572142015843 +212.059407659909 0.000923133471876671 +213.050180803909 0.21400706685705 +213.057376693909 0.00274900760824337 +213.059840593909 0.00430337994802065 +213.062762499909 0.000109827968907191 +214.053535643909 0.0254610651663547 +214.054397683909 0.000163041561806548 +214.056457549909 0.000295363719090424 +214.060731533909 0.000327057713019553 +214.063195433909 0.000139632564774551 +215.054426583909 0.000879566320272165 +215.056890483909 0.00137689981441421 +216.057781423909 0.000104644653690522 + +NAME: Fipronil (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 434.931430428 +retention_time: 750 +Num Peaks: 37 +434.931429685909 0.470925930271005 +435.928464645909 0.00688173104575237 +435.930817495909 0.00371822768400099 +435.934784525909 0.0611208828937603 +435.935646565909 0.000179387765773812 +435.937706431909 0.000162488132078686 +436.927225825909 0.0210699568760056 +436.928479575909 0.301352812823896 +436.931819485909 0.000893171198094213 +436.934172335909 0.000482584084328037 +436.935675465909 0.000967749789042935 +436.938139365909 0.00363586774314949 +437.924260785909 0.000307899325660044 +437.925514535909 0.00440372651924598 +437.927867385909 0.00237935161193727 +437.930580665909 0.00273464314452554 +437.931834415909 0.0391122017250462 +437.932696455909 0.000114793015901722 +437.934756321909 0.000103978677972211 +437.939030305909 0.000125603025283648 +437.941494205909 0.000131081858727382 +438.924275715909 0.0134829924676446 +438.925529465909 0.0482100856840762 +438.928869375909 0.000571554114091967 +438.931222225909 0.000308813046571056 +438.932725355909 0.000619278112101393 +438.933935505909 0.000162674364758241 +438.935189255909 0.00232664820733748 +439.921310675909 0.000197029557919733 +439.922564425909 0.000704503239351389 +439.924917275909 0.000380646007611929 +439.927630555909 0.00174994059723599 +439.928884305909 0.0062571262527397 +440.921325605909 0.00215699404313427 +440.930985395909 0.000104097851154693 +440.932239145909 0.000372214575936249 +441.924680445909 0.000279953537994986 + +NAME: Fipronil sulfone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 450.926345048 +retention_time: 771 +Num Peaks: 39 +450.926344305909 0.469781580260447 +451.923379265909 0.0068650084393112 +451.925732115909 0.00370919239072887 +451.929699145909 0.0609723591483285 +451.930561185909 0.000357903707005964 +451.932621051909 0.000162093285917735 +452.922140445909 0.0210187568807969 +452.923394195909 0.300620525488734 +452.926734105909 0.000891000792082844 +452.929086955909 0.00048141140500312 +452.930590085909 0.00193079631411112 +452.933053985909 0.00362703258453364 +453.919175405909 0.00030715113029869 +453.920429155909 0.00439302546380421 +453.922782005909 0.00237356978752027 +453.925495285909 0.00272799796168435 +453.926749035909 0.0390171590748543 +453.927611075909 0.000229028137746161 +453.929670941909 0.000103726009784738 +453.933944925909 0.000250595619864417 +453.936408825909 0.000130763329810674 +454.919190335909 0.0134502287959482 +454.920444085909 0.0480929351758639 +454.923783995909 0.000570165237594724 +454.926136845909 0.000308062630867889 +454.927639975909 0.00123554653257797 +454.928850125909 0.000162279066051879 +454.930103875909 0.00232099445219365 +455.916225295909 0.000196550776093988 +455.917479045909 0.000702791296479765 +455.919831895909 0.000379721037813432 +455.922545175909 0.0017456882415847 +455.923798925909 0.00624192143594554 +455.930994815909 0.000160360027072689 +456.916240225909 0.00215175254760945 +456.924689865909 0.000197661351304713 +456.925900015909 0.000103844893376387 +456.927153765909 0.000371310094516724 +457.919595065909 0.000279273250897658 + +NAME: Hydroxy-tebuconazole (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H22Cl1N3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 322.132778624 +retention_time: 696.6 +Num Peaks: 21 +322.132778231909 0.626289083545843 +323.129813191909 0.00686406197792023 +323.136133071909 0.108380360965378 +323.136995111909 0.00047713915163331 +323.139054977909 0.00151266209290389 +324.129828121909 0.200386053130296 +324.133168031909 0.00118783726940255 +324.137024011909 0.00257404016012706 +324.139487911909 0.00879159402352327 +324.142409817909 0.000261768675129027 +325.126863081909 0.00219620990423425 +325.133182961909 0.0346771376689646 +325.134045001909 0.000152664374809813 +325.136104867909 0.000483987976927012 +325.140378851909 0.000445441903784245 +325.142842751909 0.000443741630352703 +326.130217921909 0.000380057753568081 +326.134073901909 0.000823584127263464 +326.136537801909 0.00281293874247893 +327.137428741909 0.000142522594347018 +327.139892641909 0.000141978578666176 + +NAME: Fluopyram (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H11Cl1F6N2O1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.039133972 +retention_time: 725.4 +Num Peaks: 19 +395.039133449909 0.630905904516993 +396.036168409909 0.00460977456429775 +396.042488289909 0.10917930946458 +396.043350329909 0.000240328241342921 +396.045410195909 0.000725625237096808 +397.036183339909 0.201863240832787 +397.039523249909 0.000797729106851082 +397.043379229909 0.00129650761777102 +397.045843129909 0.00885640309767772 +397.048765035909 0.000125570646508616 +398.033218299909 0.00147493314992843 +398.039538179909 0.0349327674422047 +398.042460085909 0.000232169426441745 +398.046734069909 0.000224362785972302 +398.049197969909 0.00044701276459184 +399.036573139909 0.000255239619193113 +399.040429119909 0.000414827674957359 +399.042893019909 0.00283367490876066 +400.046247859909 0.000143025203454411 + +NAME: Mecoprop (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H11Cl1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.032395892 +retention_time: 544.8 +Num Peaks: 15 +213.032395469909 0.674606823518754 +214.035750309909 0.0729636410760201 +214.036612349909 0.000770925126869673 +214.038672215909 0.000775887074060084 +215.029445359909 0.215845689045599 +215.036641249909 0.0041589381844285 +215.039105149909 0.00355119712707001 +216.032800199909 0.0233452832587477 +216.033662239909 0.000246663477762947 +216.035722105909 0.000248251091277936 +216.039996089909 0.000449819453890477 +216.042459989909 0.000102423421974188 +217.033691139909 0.00133068455108958 +217.036155039909 0.00113623308289569 +218.037045979909 0.000143923225479213 + +NAME: p-Toluenesulfonamide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C7H9N1O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 170.028123528 +retention_time: 362.4 +Num Peaks: 15 +170.028122815909 0.872725009190018 +171.025157775909 0.00318832453475819 +171.027510625909 0.00689065961567021 +171.031477655909 0.0660740960157004 +171.032339695909 0.000664886681620752 +171.034399561909 0.000802999353380455 +172.023918955909 0.0390470711554645 +172.028512615909 0.000241388363138975 +172.030865465909 0.000521692515125542 +172.032368595909 0.00358688867716458 +172.034832495909 0.00214391840908115 +173.020953915909 0.000142650587143092 +173.027273795909 0.00295625758571141 +173.035723435909 0.000271563693439429 +174.028164735909 0.000160482965343189 + +NAME: Triclosan (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 286.943886504 +retention_time: 811.8 +Num Peaks: 22 +286.943886141909 0.380052056320174 +287.947240981909 0.049326477339038 +287.948103021909 0.000289543152664306 +287.950162887909 0.000262266079460058 +288.940936031909 0.364801815411867 +288.948131921909 0.00156200911305744 +288.950595821909 0.00293425977095157 +289.944290871909 0.0473471677942825 +289.945152911909 0.0002779247368235 +289.947212777909 0.000251742202987532 +289.951486761909 0.000202731193891211 +289.953950661909 0.000105787188076356 +290.937985921909 0.116721172196194 +290.945181811909 0.00149933081707414 +290.947645711909 0.00281651756261349 +291.941340761909 0.0151490938137989 +291.948536651909 0.00019459625686073 +291.951000551909 0.000101542295629787 +292.935035811909 0.0124486149860777 +292.942231701909 0.000479722531756563 +292.944695601909 0.000901166654141381 +293.938390651909 0.00161569004772301 + +NAME: Triclosan glucuronide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C18H15Cl3O8 +charge: -1 +ionization_mode: negative +precursor_mz: 462.97597448 +retention_time: 665.4 +Num Peaks: 33 +462.975974117909 0.350809905638863 +463.979328957909 0.0682967631922016 +463.980190997909 0.00106905992876905 +463.982250863909 0.00056486890800299 +464.973024007909 0.336733056204569 +464.980219897909 0.00576729698414884 +464.982683797909 0.00627877348865939 +464.983545837909 0.000208127910927848 +464.985605703909 0.000109970435339509 +465.976378847909 0.0655562383756191 +465.977240887909 0.00102616206467906 +465.979300753909 0.000542202573785341 +465.983574737909 0.00112279530895286 +465.986038637909 0.000362184043013069 +466.970073897909 0.107740354836309 +466.977269787909 0.00553587429629493 +466.979733687909 0.0060268269283964 +466.980595727909 0.000199776421365801 +466.982655593909 0.000105557682918282 +466.986929577909 0.000103222716414902 +467.973428737909 0.0209752272732973 +467.974290777909 0.000328328516998685 +467.976350643909 0.000173481921707453 +467.980624627909 0.00107774122052603 +467.983088527909 0.00034765078679924 +468.967123787909 0.0114907875802188 +468.974319677909 0.00177124594696659 +468.976783577909 0.00192833005206347 +469.970478627909 0.00223706225406867 +469.977674517909 0.00034483166823589 +469.980138417909 0.00011123356747642 +470.971369567909 0.000188907962664864 +470.973833467909 0.000205661388868438 + +NAME: Triclosan sulfate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 366.900701364 +retention_time: 695.4 +Num Peaks: 40 +366.900700731909 0.35838606486982 +367.900088541909 0.00282966152913322 +367.904055571909 0.0465144756184018 +367.904917611909 0.000682592222352976 +367.906977477909 0.000247314825965162 +368.896496871909 0.0160347486650883 +368.897750621909 0.34400520904611 +368.903443381909 0.000367258203114026 +368.904946511909 0.00368240541006211 +368.907410411909 0.00276698361482154 +369.897138431909 0.00271611650473295 +369.899851711909 0.00208112981764615 +369.901105461909 0.0446480024679274 +369.901967501909 0.00065520203814029 +369.904027367909 0.000237390894194648 +369.908301351909 0.000477934756547028 +370.893546761909 0.0153913268601534 +370.894800511909 0.110067136579695 +370.900493271909 0.000352521337519166 +370.900742651909 0.000164756532190377 +370.901996401909 0.00353464257417788 +370.903206551909 0.000123799140572603 +370.904460301909 0.00265595364928487 +371.894188321909 0.000869042556424586 +371.896901601909 0.0019976209126086 +371.898155351909 0.0142854749184604 +371.899017391909 0.000209636977356397 +371.905351241909 0.000458756804330779 +372.890596651909 0.00492457448640599 +372.891850401909 0.011738944872808 +372.897543161909 0.000112791937981317 +372.897792541909 0.000158145393623076 +372.899046291909 0.00113093632521214 +372.900256441909 0.0001188314876246 +372.901510191909 0.000849792983878898 +373.893951491909 0.000639154315227463 +373.895205241909 0.00152358285825185 +373.902401131909 0.000146782800118507 +374.887646541909 0.000525218609426615 +374.896096181909 0.000120617284948708 + +NAME: acetamiprid-N-desmethyl (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H9N4Cl1 +charge: -1 +ionization_mode: negative +precursor_mz: 207.044297968 +retention_time: 402.6 +Num Peaks: 12 +207.044297585909 0.677107477201592 +208.041332545909 0.00989470158181298 +208.047652425909 0.0659106944855082 +208.050574331909 0.000623010525235867 +209.041347475909 0.216645792599876 +209.044687385909 0.000963165634619013 +209.051007265909 0.00285148865256217 +210.038382435909 0.00316588656735938 +210.044702315909 0.0210886382567149 +210.047624221909 0.000199337052952975 +211.041737275909 0.000308172320263528 +211.048057155909 0.000912355925793386 +
--- a/test-data/test2.tabular Fri Nov 01 08:45:59 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,123 +0,0 @@ -name formula adduct charge ionization_mode precursor_mz msLevel rt mz -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 218.962123019909 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 219.965477859909 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 220.959172909909 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 221.962527749909 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:2) [M-H]- -1 negative 218.962123412 1 484.2 222.956222799909 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:0, 15N:0) [M-H]- -1 negative 180.1142361 1 451.8 180.114235677909 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:0, 15N:1) [M-H]- -1 negative 180.1142361 1 451.8 181.111270637909 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:1, 15N:0) [M-H]- -1 negative 180.1142361 1 451.8 181.117590517909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 195.912920371909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 196.916275211909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 197.909970261909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 198.913325101909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:2) [M-H]- -1 negative 195.912920724 1 499.2 199.907020151909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:2) [M-H]- -1 negative 195.912920724 1 499.2 200.910374991909 -3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:3) [M-H]- -1 negative 195.912920724 1 499.2 201.904070041909 -3-phenoxybenzoic acid (M-H) C13H10O3 (13C:0) [M-H]- -1 negative 213.05571818 1 517.8 213.055717727909 -3-phenoxybenzoic acid (M-H) C13H10O3 (13C:1) [M-H]- -1 negative 213.05571818 1 517.8 214.059072567909 -4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:0) [M-H]- -1 negative 231.04629636800001 1 532.2 231.046295895909 -4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:1) [M-H]- -1 negative 231.04629636800001 1 532.2 232.049650735909 -4-nitrophenol (M-H) C6H5N1O3 (13C:0) [M-H]- -1 negative 138.01966702000001 1 165 138.019666577909 -4-nitrophenol (M-H) C6H5N1O3 (13C:1) [M-H]- -1 negative 138.01966702000001 1 165 139.023021417909 -6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 155.985779635909 -6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 156.989134475909 -6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 157.982829525909 -6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 158.986184365909 -Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 -Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 -Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 -Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.168862073909 -Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 -Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 -Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 -Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 -Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 18O:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.168862073909 -Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 18O:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 -Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 239.049586541909 -Bentazone (M-H) C10H12N2O3S1 (13C:1, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 240.052941381909 -Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:1) [M-H]- -1 negative 239.049587244 1 747.6 241.045382681909 -Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:0) [M-H]- -1 negative 169.009375842 1 177 169.009374979909 -Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:1, 34S:0) [M-H]- -1 negative 169.009375842 1 177 170.012729819909 -Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:1) [M-H]- -1 negative 169.009375842 1 177 171.005171119909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 300.056357761909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 301.059712601909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 302.053407651909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:2, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 302.063067441909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 303.056762491909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:2) [M-H]- -1 negative 300.056358144 1 689.4 304.050457541909 -Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:2) [M-H]- -1 negative 300.056358144 1 689.4 305.053812381909 -Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 211.053130913909 -Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 212.056485753909 -Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 213.050180803909 -Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 214.053535643909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 434.931429685909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 15N:1, 34S:0) [M-H]- -1 negative 434.931430428 1 750 435.928464645909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:0, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 435.934784525909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 15N:0, 34S:1) [M-H]- -1 negative 434.931430428 1 750 436.927225825909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 436.928479575909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:1, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 437.931834415909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 15N:0, 34S:1) [M-H]- -1 negative 434.931430428 1 750 438.924275715909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:2, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 438.925529465909 -Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:2, 15N:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 439.928884305909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 450.926344305909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 15N:1, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 451.923379265909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:0, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 451.929699145909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 15N:0, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 452.922140445909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 452.923394195909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:1, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 453.926749035909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 15N:0, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 454.919190335909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:2, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 454.920444085909 -Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:2, 15N:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 455.923798925909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:0, 15N:0) [M-H]- -1 negative 322.132778624 1 696.6 322.132778231909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:0, 15N:1) [M-H]- -1 negative 322.132778624 1 696.6 323.129813191909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:0, 15N:0) [M-H]- -1 negative 322.132778624 1 696.6 323.136133071909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:1, 15N:0) [M-H]- -1 negative 322.132778624 1 696.6 324.129828121909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:2, 37Cl:0, 15N:0) [M-H]- -1 negative 322.132778624 1 696.6 324.139487911909 -Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:1, 15N:0) [M-H]- -1 negative 322.132778624 1 696.6 325.133182961909 -Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 395.039133449909 -Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 396.042488289909 -Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 397.036183339909 -Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:2, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 397.045843129909 -Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 398.039538179909 -Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 213.032395469909 -Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 214.035750309909 -Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 215.029445359909 -Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 216.032800199909 -p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 170.028122815909 -p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:1, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 171.031477655909 -p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:1) [M-H]- -1 negative 170.028123528 1 362.4 172.023918955909 -Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 286.943886141909 -Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 287.947240981909 -Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 288.940936031909 -Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 289.944290871909 -Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 290.937985921909 -Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 291.941340761909 -Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:3) [M-H]- -1 negative 286.943886504 1 811.8 292.935035811909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:0, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 462.975974117909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:0, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 463.979328957909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:1, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 464.973024007909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:0, 18O:1) [M-H]- -1 negative 462.97597448 1 665.4 464.980219897909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:2, 37Cl:0, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 464.982683797909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:1, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 465.976378847909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:2, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 466.970073897909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:1, 18O:1) [M-H]- -1 negative 462.97597448 1 665.4 466.977269787909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:2, 37Cl:1, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 466.979733687909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:2, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 467.973428737909 -Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:3, 18O:0) [M-H]- -1 negative 462.97597448 1 665.4 468.967123787909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 366.900700731909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:0, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 367.904055571909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 18O:0, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 368.896496871909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 368.897750621909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 18O:1, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 368.904946511909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:1, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 369.901105461909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 18O:0, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 370.893546761909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:2, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 370.894800511909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:2, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 371.898155351909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:2, 18O:0, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 372.890596651909 -Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:3, 18O:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 372.891850401909 -acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 15N:0, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 207.044297585909 -acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 15N:1, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 208.041332545909 -acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 15N:0, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 208.047652425909 -acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 15N:0, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 209.041347475909 -acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 15N:0, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 210.044702315909
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test3.msp Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,308 @@ +NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C8H6Cl2O3 +charge: -1 +ionization_mode: negative +precursor_mz: 218.962123412 +retention_time: 484.2 +Num Peaks: 5 +218.962123019909 0.522497733874767 +219.965477859909 0.0452095481852623 +220.959172909909 0.334354410483747 +221.962527749909 0.028930291658151 +222.956222799909 0.053489644338213 + +NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H15N3O1 +charge: -1 +ionization_mode: negative +precursor_mz: 180.1142361 +retention_time: 451.8 +Num Peaks: 2 +180.114235677909 0.894221400895406 +181.117590517909 0.0870449013506799 + +NAME: 3,5,6-Trichloro-2-pyridinol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C5H2Cl3N1O1 +charge: -1 +ionization_mode: negative +precursor_mz: 195.912920724 +retention_time: 499.2 +Num Peaks: 5 +195.912920371909 0.409514855421874 +196.916275211909 0.0221460070404026 +197.909970261909 0.393082369143066 +198.913325101909 0.0212573605065744 +199.907020151909 0.125769754857813 + +NAME: 3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H10O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.05571818 +retention_time: 517.8 +Num Peaks: 2 +213.055717727909 0.862272901176545 +214.059072567909 0.121239422373049 + +NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H9F1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 231.046296368 +retention_time: 532.2 +Num Peaks: 2 +231.046295895909 0.862372073965051 +232.049650735909 0.121253366510198 + +NAME: 4-nitrophenol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H5N1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 138.01966702 +retention_time: 165 +Num Peaks: 2 +138.019666577909 0.926861177685563 +139.023021417909 0.0601480719775732 + +NAME: 6-Chloronicotinic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H4Cl1N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 155.985780048 +retention_time: 172.2 +Num Peaks: 3 +155.985779635909 0.70398146431364 +156.989134475909 0.0456844334468166 +157.982829525909 0.22524433335484 + +NAME: Acetochlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 2 +395.164616293909 0.757026298222216 +396.167971133909 0.155568024288463 + +NAME: Alachlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 2 +395.164616293909 0.757026298222216 +396.167971133909 0.155568024288463 + +NAME: Bentazone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H12N2O3S1 +charge: -1 +ionization_mode: negative +precursor_mz: 239.049587244 +retention_time: 747.6 +Num Peaks: 2 +239.049586541909 0.839597762562577 +240.052941381909 0.0908086127506274 + +NAME: Diethylthiophosphate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C4H11O3P1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 169.009375842 +retention_time: 177 +Num Peaks: 1 +169.009374979909 0.902236924603131 + +NAME: Fenhexamid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C14H17Cl2N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 300.056358144 +retention_time: 689.4 +Num Peaks: 5 +300.056357761909 0.488625306023648 +301.059712601909 0.0739877396566688 +302.053407651909 0.31267891811017 +303.056762491909 0.047345903096031 +304.050457541909 0.0500220233301908 + +NAME: Fenvalerate free acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C11H13Cl1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 211.053131336 +retention_time: 585 +Num Peaks: 3 +211.053130913909 0.668860370672033 +212.056485753909 0.0795763323846136 +213.050180803909 0.21400706685705 + +NAME: Fipronil (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 434.931430428 +retention_time: 750 +Num Peaks: 5 +434.931429685909 0.470925930271005 +435.934784525909 0.0611208828937603 +436.928479575909 0.301352812823896 +437.931834415909 0.0391122017250462 +438.925529465909 0.0482100856840762 + +NAME: Fipronil sulfone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 450.926345048 +retention_time: 771 +Num Peaks: 5 +450.926344305909 0.469781580260447 +451.929699145909 0.0609723591483285 +452.923394195909 0.300620525488734 +453.926749035909 0.0390171590748543 +454.920444085909 0.0480929351758639 + +NAME: Hydroxy-tebuconazole (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H22Cl1N3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 322.132778624 +retention_time: 696.6 +Num Peaks: 4 +322.132778231909 0.626289083545843 +323.136133071909 0.108380360965378 +324.129828121909 0.200386053130296 +325.133182961909 0.0346771376689646 + +NAME: Fluopyram (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H11Cl1F6N2O1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.039133972 +retention_time: 725.4 +Num Peaks: 4 +395.039133449909 0.630905904516993 +396.042488289909 0.10917930946458 +397.036183339909 0.201863240832787 +398.039538179909 0.0349327674422047 + +NAME: Mecoprop (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H11Cl1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.032395892 +retention_time: 544.8 +Num Peaks: 3 +213.032395469909 0.674606823518754 +214.035750309909 0.0729636410760201 +215.029445359909 0.215845689045599 + +NAME: p-Toluenesulfonamide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C7H9N1O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 170.028123528 +retention_time: 362.4 +Num Peaks: 2 +170.028122815909 0.872725009190018 +171.031477655909 0.0660740960157004 + +NAME: Triclosan (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 286.943886504 +retention_time: 811.8 +Num Peaks: 5 +286.943886141909 0.380052056320174 +287.947240981909 0.049326477339038 +288.940936031909 0.364801815411867 +289.944290871909 0.0473471677942825 +290.937985921909 0.116721172196194 + +NAME: Triclosan glucuronide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C18H15Cl3O8 +charge: -1 +ionization_mode: negative +precursor_mz: 462.97597448 +retention_time: 665.4 +Num Peaks: 6 +462.975974117909 0.350809905638863 +463.979328957909 0.0682967631922016 +464.973024007909 0.336733056204569 +465.976378847909 0.0655562383756191 +466.970073897909 0.107740354836309 +467.973428737909 0.0209752272732973 + +NAME: Triclosan sulfate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 366.900701364 +retention_time: 695.4 +Num Peaks: 5 +366.900700731909 0.35838606486982 +367.904055571909 0.0465144756184018 +368.897750621909 0.34400520904611 +369.901105461909 0.0446480024679274 +370.894800511909 0.110067136579695 + +NAME: acetamiprid-N-desmethyl (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H9N4Cl1 +charge: -1 +ionization_mode: negative +precursor_mz: 207.044297968 +retention_time: 402.6 +Num Peaks: 3 +207.044297585909 0.677107477201592 +208.047652425909 0.0659106944855082 +209.041347475909 0.216645792599876 +
--- a/test-data/test3.tabular Fri Nov 01 08:45:59 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,366 +0,0 @@ -name adduct formula charge ionization_mode precursor_mz msLevel rt mz isotopes -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 218.962123019909 13C:0, 37Cl:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 219.965477859909 13C:1, 37Cl:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 220.959172909909 13C:0, 37Cl:1 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 221.962527749909 13C:1, 37Cl:1 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 222.956222799909 13C:0, 37Cl:2 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 180.114235677909 13C:0, 15N:0 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 181.111270637909 13C:0, 15N:1 -2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 181.117590517909 13C:1, 15N:0 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 195.912920371909 13C:0, 37Cl:0 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 196.916275211909 13C:1, 37Cl:0 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 197.909970261909 13C:0, 37Cl:1 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 198.913325101909 13C:1, 37Cl:1 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 199.907020151909 13C:0, 37Cl:2 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 200.910374991909 13C:1, 37Cl:2 -3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 201.904070041909 13C:0, 37Cl:3 -3-phenoxybenzoic acid (M-H) [M-H]- C13H10O3 -1 negative 213.05571818 1 517.8 213.055717727909 13C:0 -3-phenoxybenzoic acid (M-H) [M-H]- C13H10O3 -1 negative 213.05571818 1 517.8 214.059072567909 13C:1 -4-Fluoro-3-phenoxybenzoic acid (M-H) [M-H]- C13H9F1O3 -1 negative 231.04629636800001 1 532.2 231.046295895909 13C:0 -4-Fluoro-3-phenoxybenzoic acid (M-H) [M-H]- C13H9F1O3 -1 negative 231.04629636800001 1 532.2 232.049650735909 13C:1 -4-nitrophenol (M-H) [M-H]- C6H5N1O3 -1 negative 138.01966702000001 1 165 138.019666577909 13C:0 -4-nitrophenol (M-H) [M-H]- C6H5N1O3 -1 negative 138.01966702000001 1 165 139.023021417909 13C:1 -6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 155.985779635909 13C:0, 37Cl:0 -6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 156.989134475909 13C:1, 37Cl:0 -6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 157.982829525909 13C:0, 37Cl:1 -6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 158.986184365909 13C:1, 37Cl:1 -Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 395.164616293909 13C:0, 18O:0, 34S:0 -Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 396.167971133909 13C:1, 18O:0, 34S:0 -Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.160412433909 13C:0, 18O:0, 34S:1 -Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.168862073909 13C:0, 18O:1, 34S:0 -Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.171325973909 13C:2, 18O:0, 34S:0 -Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 395.164616293909 13C:0, 18O:0, 34S:0 -Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 396.167971133909 13C:1, 18O:0, 34S:0 -Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.160412433909 13C:0, 18O:0, 34S:1 -Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.168862073909 13C:0, 18O:1, 34S:0 -Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.171325973909 13C:2, 18O:0, 34S:0 -Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 239.049586541909 13C:0, 34S:0 -Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 240.052941381909 13C:1, 34S:0 -Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 241.045382681909 13C:0, 34S:1 -Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 169.009374979909 13C:0, 34S:0 -Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 170.012729819909 13C:1, 34S:0 -Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 171.005171119909 13C:0, 34S:1 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 300.056357761909 13C:0, 37Cl:0 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 301.059712601909 13C:1, 37Cl:0 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 302.053407651909 13C:0, 37Cl:1 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 302.063067441909 13C:2, 37Cl:0 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 303.056762491909 13C:1, 37Cl:1 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 304.050457541909 13C:0, 37Cl:2 -Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 305.053812381909 13C:1, 37Cl:2 -Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 211.053130913909 13C:0, 37Cl:0 -Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 212.056485753909 13C:1, 37Cl:0 -Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 213.050180803909 13C:0, 37Cl:1 -Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 214.053535643909 13C:1, 37Cl:1 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 434.931429685909 13C:0, 37Cl:0, 15N:0, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 435.928464645909 13C:0, 37Cl:0, 15N:1, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 435.934784525909 13C:1, 37Cl:0, 15N:0, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 436.927225825909 13C:0, 37Cl:0, 15N:0, 34S:1 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 436.928479575909 13C:0, 37Cl:1, 15N:0, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 437.931834415909 13C:1, 37Cl:1, 15N:0, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 438.924275715909 13C:0, 37Cl:1, 15N:0, 34S:1 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 438.925529465909 13C:0, 37Cl:2, 15N:0, 34S:0 -Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 439.928884305909 13C:1, 37Cl:2, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 450.926344305909 13C:0, 37Cl:0, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 451.923379265909 13C:0, 37Cl:0, 15N:1, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 451.929699145909 13C:1, 37Cl:0, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 452.922140445909 13C:0, 37Cl:0, 15N:0, 34S:1 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 452.923394195909 13C:0, 37Cl:1, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 453.926749035909 13C:1, 37Cl:1, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 454.919190335909 13C:0, 37Cl:1, 15N:0, 34S:1 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 454.920444085909 13C:0, 37Cl:2, 15N:0, 34S:0 -Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 455.923798925909 13C:1, 37Cl:2, 15N:0, 34S:0 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 322.132778231909 13C:0, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 323.129813191909 13C:0, 37Cl:0, 15N:1 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 323.136133071909 13C:1, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 324.129828121909 13C:0, 37Cl:1, 15N:0 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 324.139487911909 13C:2, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 325.133182961909 13C:1, 37Cl:1, 15N:0 -Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 395.039133449909 13C:0, 37Cl:0 -Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 396.042488289909 13C:1, 37Cl:0 -Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 397.036183339909 13C:0, 37Cl:1 -Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 397.045843129909 13C:2, 37Cl:0 -Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 398.039538179909 13C:1, 37Cl:1 -Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 213.032395469909 13C:0, 37Cl:0 -Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 214.035750309909 13C:1, 37Cl:0 -Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 215.029445359909 13C:0, 37Cl:1 -Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 216.032800199909 13C:1, 37Cl:1 -p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 170.028122815909 13C:0, 34S:0 -p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 171.031477655909 13C:1, 34S:0 -p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 172.023918955909 13C:0, 34S:1 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 286.943886141909 13C:0, 37Cl:0 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 287.947240981909 13C:1, 37Cl:0 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 288.940936031909 13C:0, 37Cl:1 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 289.944290871909 13C:1, 37Cl:1 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 290.937985921909 13C:0, 37Cl:2 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 291.941340761909 13C:1, 37Cl:2 -Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 292.935035811909 13C:0, 37Cl:3 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 462.975974117909 13C:0, 37Cl:0, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 463.979328957909 13C:1, 37Cl:0, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.973024007909 13C:0, 37Cl:1, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.980219897909 13C:0, 37Cl:0, 18O:1 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.982683797909 13C:2, 37Cl:0, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 465.976378847909 13C:1, 37Cl:1, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.970073897909 13C:0, 37Cl:2, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.977269787909 13C:0, 37Cl:1, 18O:1 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.979733687909 13C:2, 37Cl:1, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 467.973428737909 13C:1, 37Cl:2, 18O:0 -Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 468.967123787909 13C:0, 37Cl:3, 18O:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 366.900700731909 13C:0, 37Cl:0, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 367.904055571909 13C:1, 37Cl:0, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.896496871909 13C:0, 37Cl:0, 18O:0, 34S:1 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.897750621909 13C:0, 37Cl:1, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.904946511909 13C:0, 37Cl:0, 18O:1, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 369.901105461909 13C:1, 37Cl:1, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 370.893546761909 13C:0, 37Cl:1, 18O:0, 34S:1 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 370.894800511909 13C:0, 37Cl:2, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 371.898155351909 13C:1, 37Cl:2, 18O:0, 34S:0 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 372.890596651909 13C:0, 37Cl:2, 18O:0, 34S:1 -Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 372.891850401909 13C:0, 37Cl:3, 18O:0, 34S:0 -acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 207.044297585909 13C:0, 15N:0, 37Cl:0 -acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 208.041332545909 13C:0, 15N:1, 37Cl:0 -acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 208.047652425909 13C:1, 15N:0, 37Cl:0 -acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 209.041347475909 13C:0, 15N:0, 37Cl:1 -acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 210.044702315909 13C:1, 15N:0, 37Cl:1 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 438.931522491909 13C:0, 37Cl:0, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 439.934877331909 13C:1, 37Cl:0, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 440.928572381909 13C:0, 37Cl:1, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 440.938232171909 13C:2, 37Cl:0, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 441.931927221909 13C:1, 37Cl:1, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.925622271909 13C:0, 37Cl:2, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.932818161909 13C:0, 37Cl:1, 18O:1 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.935282061909 13C:2, 37Cl:1, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 443.928977111909 13C:1, 37Cl:2, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 444.922672161909 13C:0, 37Cl:3, 18O:0 -2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 445.926027001909 13C:1, 37Cl:3, 18O:0 -2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 361.235747807909 13C:0, 15N:0 -2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 362.232782767909 13C:0, 15N:1 -2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 362.239102647909 13C:1, 15N:0 -2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 363.242457487909 13C:2, 15N:0 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 392.833117195909 13C:0, 37Cl:0 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 393.836472035909 13C:1, 37Cl:0 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 394.830167085909 13C:0, 37Cl:1 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 395.833521925909 13C:1, 37Cl:1 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 396.827216975909 13C:0, 37Cl:2 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 397.830571815909 13C:1, 37Cl:2 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 398.824266865909 13C:0, 37Cl:3 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 399.827621705909 13C:1, 37Cl:3 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 400.821316755909 13C:0, 37Cl:4 -3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 402.818366645909 13C:0, 37Cl:5 -3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 427.118711907909 13C:0, 18O:0 -3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 428.122066747909 13C:1, 18O:0 -3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 429.122957687909 13C:0, 18O:1 -3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 429.125421587909 13C:2, 18O:0 -4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 463.099868243909 13C:0, 18O:0 -4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 464.103223083909 13C:1, 18O:0 -4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 465.104114023909 13C:0, 18O:1 -4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 465.106577923909 13C:2, 18O:0 -4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 277.046609607909 13C:0, 18O:0 -4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 278.049964447909 13C:1, 18O:0 -4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 279.050855387909 13C:0, 18O:1 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 312.978835723909 13C:0, 37Cl:0 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 313.982190563909 13C:1, 37Cl:0 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 314.975885613909 13C:0, 37Cl:1 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 315.979240453909 13C:1, 37Cl:1 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 316.972935503909 13C:0, 37Cl:2 -6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 317.976290343909 13C:1, 37Cl:2 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 791.336509039909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.333543999909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.335896849909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.339863879909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.332305179909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.340754819909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.343218719909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.335660019909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 -Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.346573559909 13C:3, 15N:0, 18O:0, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 791.336509039909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.333543999909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.335896849909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.339863879909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.332305179909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.340754819909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.343218719909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.335660019909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 -Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.346573559909 13C:3, 15N:0, 18O:0, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 479.106449535909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.103484495909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.105837345909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.109804375909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.102245675909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.110695315909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.113159215909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 -Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 482.105600515909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 -Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 339.026026411909 13C:0, 18O:0, 34S:0, 33S:0 -Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 340.025414221909 13C:0, 18O:0, 34S:0, 33S:1 -Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 340.029381251909 13C:1, 18O:0, 34S:0, 33S:0 -Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 341.021822551909 13C:0, 18O:0, 34S:1, 33S:0 -Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 341.030272191909 13C:0, 18O:1, 34S:0, 33S:0 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 601.119991975909 13C:0, 37Cl:0 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 602.123346815909 13C:1, 37Cl:0 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 603.117041865909 13C:0, 37Cl:1 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 603.126701655909 13C:2, 37Cl:0 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 604.120396705909 13C:1, 37Cl:1 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 605.114091755909 13C:0, 37Cl:2 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 605.123751545909 13C:2, 37Cl:1 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 606.117446595909 13C:1, 37Cl:2 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 607.111141645909 13C:0, 37Cl:3 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 607.120801435909 13C:2, 37Cl:2 -Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 608.114496485909 13C:1, 37Cl:3 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 423.113538279909 13C:0, 37Cl:0 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 424.116893119909 13C:1, 37Cl:0 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 425.110588169909 13C:0, 37Cl:1 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 425.120247959909 13C:2, 37Cl:0 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 426.113943009909 13C:1, 37Cl:1 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 427.107638059909 13C:0, 37Cl:2 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 427.117297849909 13C:2, 37Cl:1 -Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 428.110992899909 13C:1, 37Cl:2 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 870.870135823909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.867170783909 13C:0, 37Cl:0, 15N:1, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.869523633909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:1 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.873490663909 13C:1, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.865931963909 13C:0, 37Cl:0, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.867185713909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.876845503909 13C:2, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.864220673909 13C:0, 37Cl:1, 15N:1, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.866573523909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:1 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.869286803909 13C:1, 37Cl:0, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.870540553909 13C:1, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.862981853909 13C:0, 37Cl:1, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.864235603909 13C:0, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.873895393909 13C:2, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.861270563909 13C:0, 37Cl:2, 15N:1, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.866336693909 13C:1, 37Cl:1, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.867590443909 13C:1, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.860031743909 13C:0, 37Cl:2, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.861285493909 13C:0, 37Cl:3, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.870945283909 13C:2, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 877.863386583909 13C:1, 37Cl:2, 15N:0, 34S:1, 33S:0 -Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 877.864640333909 13C:1, 37Cl:3, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 902.859965063909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.857000023909 13C:0, 37Cl:0, 15N:1, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.859352873909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:1 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.863319903909 13C:1, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.855761203909 13C:0, 37Cl:0, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.857014953909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.866674743909 13C:2, 37Cl:0, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.854049913909 13C:0, 37Cl:1, 15N:1, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.856402763909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:1 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.859116043909 13C:1, 37Cl:0, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.860369793909 13C:1, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.852811093909 13C:0, 37Cl:1, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.854064843909 13C:0, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.863724633909 13C:2, 37Cl:1, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.851099803909 13C:0, 37Cl:2, 15N:1, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.856165933909 13C:1, 37Cl:1, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.857419683909 13C:1, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.849860983909 13C:0, 37Cl:2, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.851114733909 13C:0, 37Cl:3, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.860774523909 13C:2, 37Cl:2, 15N:0, 34S:0, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 909.853215823909 13C:1, 37Cl:2, 15N:0, 34S:1, 33S:0 -Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 909.854469573909 13C:1, 37Cl:3, 15N:0, 34S:0, 33S:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 645.272832915909 13C:0, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 646.269867875909 13C:0, 37Cl:0, 15N:1 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 646.276187755909 13C:1, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 647.269882805909 13C:0, 37Cl:1, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 647.279542595909 13C:2, 37Cl:0, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 648.266917765909 13C:0, 37Cl:1, 15N:1 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 648.273237645909 13C:1, 37Cl:1, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 649.266932695909 13C:0, 37Cl:2, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 649.276592485909 13C:2, 37Cl:1, 15N:0 -Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 650.270287535909 13C:1, 37Cl:2, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 791.085543351909 13C:0, 37Cl:0, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 792.082578311909 13C:0, 37Cl:0, 15N:1 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 792.088898191909 13C:1, 37Cl:0, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 793.082593241909 13C:0, 37Cl:1, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 793.092253031909 13C:2, 37Cl:0, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 794.085948081909 13C:1, 37Cl:1, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 795.079643131909 13C:0, 37Cl:2, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 795.089302921909 13C:2, 37Cl:1, 15N:0 -Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 796.082997971909 13C:1, 37Cl:2, 15N:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 427.072067391909 13C:0, 37Cl:0, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 428.075422231909 13C:1, 37Cl:0, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.069117281909 13C:0, 37Cl:1, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.076313171909 13C:0, 37Cl:0, 18O:1 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.078777071909 13C:2, 37Cl:0, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 430.072472121909 13C:1, 37Cl:1, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 431.066167171909 13C:0, 37Cl:2, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 431.075826961909 13C:2, 37Cl:1, 18O:0 -Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 432.069522011909 13C:1, 37Cl:2, 18O:0 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 341.063522083909 13C:0, 34S:0, 33S:0 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 342.062909893909 13C:0, 34S:0, 33S:1 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 342.066876923909 13C:1, 34S:0, 33S:0 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 343.059318223909 13C:0, 34S:1, 33S:0 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 343.070231763909 13C:2, 34S:0, 33S:0 -p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 344.062673063909 13C:1, 34S:1, 33S:0 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 574.895048735909 13C:0, 37Cl:0 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 575.898403575909 13C:1, 37Cl:0 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 576.892098625909 13C:0, 37Cl:1 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 576.901758415909 13C:2, 37Cl:0 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 577.895453465909 13C:1, 37Cl:1 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 578.889148515909 13C:0, 37Cl:2 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 578.898808305909 13C:2, 37Cl:1 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 579.892503355909 13C:1, 37Cl:2 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 580.886198405909 13C:0, 37Cl:3 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 580.895858195909 13C:2, 37Cl:2 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 581.889553245909 13C:1, 37Cl:3 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 582.883248295909 13C:0, 37Cl:4 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 582.892908085909 13C:2, 37Cl:3 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 583.886603135909 13C:1, 37Cl:4 -Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 584.880298185909 13C:0, 37Cl:5 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 926.959224687909 13C:0, 37Cl:0, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 927.962579527909 13C:1, 37Cl:0, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.956274577909 13C:0, 37Cl:1, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.963470467909 13C:0, 37Cl:0, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.965934367909 13C:2, 37Cl:0, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 929.959629417909 13C:1, 37Cl:1, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.953324467909 13C:0, 37Cl:2, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.960520357909 13C:0, 37Cl:1, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.962984257909 13C:2, 37Cl:1, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 931.956679307909 13C:1, 37Cl:2, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 931.963875197909 13C:1, 37Cl:1, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.950374357909 13C:0, 37Cl:3, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.957570247909 13C:0, 37Cl:2, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.960034147909 13C:2, 37Cl:2, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 933.953729197909 13C:1, 37Cl:3, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 933.960925087909 13C:1, 37Cl:2, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.947424247909 13C:0, 37Cl:4, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.954620137909 13C:0, 37Cl:3, 18O:1 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.957084037909 13C:2, 37Cl:3, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 935.950779087909 13C:1, 37Cl:4, 18O:0 -Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 936.944474137909 13C:0, 37Cl:5, 18O:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 734.808677915909 13C:0, 37Cl:0, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 735.812032755909 13C:1, 37Cl:0, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.804474055909 13C:0, 37Cl:0, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.805727805909 13C:0, 37Cl:1, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.812923695909 13C:0, 37Cl:0, 18O:1, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.815387595909 13C:2, 37Cl:0, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.805115615909 13C:0, 37Cl:1, 18O:0, 34S:0, 33S:1 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.807828895909 13C:1, 37Cl:0, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.809082645909 13C:1, 37Cl:1, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.801523945909 13C:0, 37Cl:1, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.802777695909 13C:0, 37Cl:2, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.809973585909 13C:0, 37Cl:1, 18O:1, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.812437485909 13C:2, 37Cl:1, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.802165505909 13C:0, 37Cl:2, 18O:0, 34S:0, 33S:1 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.804878785909 13C:1, 37Cl:1, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.806132535909 13C:1, 37Cl:2, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.798573835909 13C:0, 37Cl:2, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.799827585909 13C:0, 37Cl:3, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.807023475909 13C:0, 37Cl:2, 18O:1, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.809487375909 13C:2, 37Cl:2, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 741.801928675909 13C:1, 37Cl:2, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 741.803182425909 13C:1, 37Cl:3, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.795623725909 13C:0, 37Cl:3, 18O:0, 34S:1, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.796877475909 13C:0, 37Cl:4, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.806537265909 13C:2, 37Cl:3, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 743.800232315909 13C:1, 37Cl:4, 18O:0, 34S:0, 33S:0 -Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 744.793927365909 13C:0, 37Cl:5, 18O:0, 34S:0, 33S:0 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 415.095871623909 13C:0, 15N:0, 37Cl:0 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 416.092906583909 13C:0, 15N:1, 37Cl:0 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 416.099226463909 13C:1, 15N:0, 37Cl:0 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 417.092921513909 13C:0, 15N:0, 37Cl:1 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 417.102581303909 13C:2, 15N:0, 37Cl:0 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 418.089956473909 13C:0, 15N:1, 37Cl:1 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 418.096276353909 13C:1, 15N:0, 37Cl:1 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 419.089971403909 13C:0, 15N:0, 37Cl:2 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 419.099631193909 13C:2, 15N:0, 37Cl:1 -acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 420.093326243909 13C:1, 15N:0, 37Cl:2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test4.msp Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,332 @@ +NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C8H6Cl2O3 +charge: -1 +ionization_mode: negative +precursor_mz: 218.962123412 +retention_time: 484.2 +Num Peaks: 5 +218.962123019909 0.522497733874767 +219.965477859909 0.0452095481852623 +220.959172909909 0.334354410483747 +221.962527749909 0.028930291658151 +222.956222799909 0.053489644338213 + +NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H15N3O1 +charge: -1 +ionization_mode: negative +precursor_mz: 180.1142361 +retention_time: 451.8 +Num Peaks: 2 +180.114235677909 0.894221400895406 +181.117590517909 0.0870449013506799 + +NAME: 3,5,6-Trichloro-2-pyridinol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C5H2Cl3N1O1 +charge: -1 +ionization_mode: negative +precursor_mz: 195.912920724 +retention_time: 499.2 +Num Peaks: 6 +195.912920371909 0.409514855421874 +196.916275211909 0.0221460070404026 +197.909970261909 0.393082369143066 +198.913325101909 0.0212573605065744 +199.907020151909 0.125769754857813 +201.904070041909 0.0134136697366833 + +NAME: 3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H10O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.05571818 +retention_time: 517.8 +Num Peaks: 2 +213.055717727909 0.862272901176545 +214.059072567909 0.121239422373049 + +NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C13H9F1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 231.046296368 +retention_time: 532.2 +Num Peaks: 2 +231.046295895909 0.862372073965051 +232.049650735909 0.121253366510198 + +NAME: 4-nitrophenol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H5N1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 138.01966702 +retention_time: 165 +Num Peaks: 2 +138.019666577909 0.926861177685563 +139.023021417909 0.0601480719775732 + +NAME: 6-Chloronicotinic acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C6H4Cl1N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 155.985780048 +retention_time: 172.2 +Num Peaks: 4 +155.985779635909 0.70398146431364 +156.989134475909 0.0456844334468166 +157.982829525909 0.22524433335484 +158.986184365909 0.0146170890542613 + +NAME: Acetochlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 4 +395.164616293909 0.757026298222216 +396.167971133909 0.155568024288463 +397.160412433909 0.0338705312921825 +397.171325973909 0.0151432333356707 + +NAME: Alachlor mercapturate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C19H28N2O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.164616996 +retention_time: 607.2 +Num Peaks: 4 +395.164616293909 0.757026298222216 +396.167971133909 0.155568024288463 +397.160412433909 0.0338705312921825 +397.171325973909 0.0151432333356707 + +NAME: Bentazone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H12N2O3S1 +charge: -1 +ionization_mode: negative +precursor_mz: 239.049587244 +retention_time: 747.6 +Num Peaks: 3 +239.049586541909 0.839597762562577 +240.052941381909 0.0908086127506274 +241.045382681909 0.0375649067364033 + +NAME: Diethylthiophosphate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C4H11O3P1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 169.009375842 +retention_time: 177 +Num Peaks: 3 +169.009374979909 0.902236924603131 +170.012729819909 0.0390333977287112 +171.005171119909 0.0403674800459344 + +NAME: Fenhexamid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C14H17Cl2N1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 300.056358144 +retention_time: 689.4 +Num Peaks: 5 +300.056357761909 0.488625306023648 +301.059712601909 0.0739877396566688 +302.053407651909 0.31267891811017 +303.056762491909 0.047345903096031 +304.050457541909 0.0500220233301908 + +NAME: Fenvalerate free acid (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C11H13Cl1O2 +charge: -1 +ionization_mode: negative +precursor_mz: 211.053131336 +retention_time: 585 +Num Peaks: 4 +211.053130913909 0.668860370672033 +212.056485753909 0.0795763323846136 +213.050180803909 0.21400706685705 +214.053535643909 0.0254610651663547 + +NAME: Fipronil (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O1S1 +charge: -1 +ionization_mode: negative +precursor_mz: 434.931430428 +retention_time: 750 +Num Peaks: 7 +434.931429685909 0.470925930271005 +435.934784525909 0.0611208828937603 +436.927225825909 0.0210699568760056 +436.928479575909 0.301352812823896 +437.931834415909 0.0391122017250462 +438.924275715909 0.0134829924676446 +438.925529465909 0.0482100856840762 + +NAME: Fipronil sulfone (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H4Cl2F6N4O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 450.926345048 +retention_time: 771 +Num Peaks: 7 +450.926344305909 0.469781580260447 +451.929699145909 0.0609723591483285 +452.922140445909 0.0210187568807969 +452.923394195909 0.300620525488734 +453.926749035909 0.0390171590748543 +454.919190335909 0.0134502287959482 +454.920444085909 0.0480929351758639 + +NAME: Hydroxy-tebuconazole (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H22Cl1N3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 322.132778624 +retention_time: 696.6 +Num Peaks: 4 +322.132778231909 0.626289083545843 +323.136133071909 0.108380360965378 +324.129828121909 0.200386053130296 +325.133182961909 0.0346771376689646 + +NAME: Fluopyram (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C16H11Cl1F6N2O1 +charge: -1 +ionization_mode: negative +precursor_mz: 395.039133972 +retention_time: 725.4 +Num Peaks: 4 +395.039133449909 0.630905904516993 +396.042488289909 0.10917930946458 +397.036183339909 0.201863240832787 +398.039538179909 0.0349327674422047 + +NAME: Mecoprop (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C10H11Cl1O3 +charge: -1 +ionization_mode: negative +precursor_mz: 213.032395892 +retention_time: 544.8 +Num Peaks: 4 +213.032395469909 0.674606823518754 +214.035750309909 0.0729636410760201 +215.029445359909 0.215845689045599 +216.032800199909 0.0233452832587477 + +NAME: p-Toluenesulfonamide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C7H9N1O2S1 +charge: -1 +ionization_mode: negative +precursor_mz: 170.028123528 +retention_time: 362.4 +Num Peaks: 3 +170.028122815909 0.872725009190018 +171.031477655909 0.0660740960157004 +172.023918955909 0.0390470711554645 + +NAME: Triclosan (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O2 +charge: -1 +ionization_mode: negative +precursor_mz: 286.943886504 +retention_time: 811.8 +Num Peaks: 7 +286.943886141909 0.380052056320174 +287.947240981909 0.049326477339038 +288.940936031909 0.364801815411867 +289.944290871909 0.0473471677942825 +290.937985921909 0.116721172196194 +291.941340761909 0.0151490938137989 +292.935035811909 0.0124486149860777 + +NAME: Triclosan glucuronide (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C18H15Cl3O8 +charge: -1 +ionization_mode: negative +precursor_mz: 462.97597448 +retention_time: 665.4 +Num Peaks: 7 +462.975974117909 0.350809905638863 +463.979328957909 0.0682967631922016 +464.973024007909 0.336733056204569 +465.976378847909 0.0655562383756191 +466.970073897909 0.107740354836309 +467.973428737909 0.0209752272732973 +468.967123787909 0.0114907875802188 + +NAME: Triclosan sulfate (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C12H7Cl3O5S1 +charge: -1 +ionization_mode: negative +precursor_mz: 366.900701364 +retention_time: 695.4 +Num Peaks: 9 +366.900700731909 0.35838606486982 +367.904055571909 0.0465144756184018 +368.896496871909 0.0160347486650883 +368.897750621909 0.34400520904611 +369.901105461909 0.0446480024679274 +370.893546761909 0.0153913268601534 +370.894800511909 0.110067136579695 +371.898155351909 0.0142854749184604 +372.891850401909 0.011738944872808 + +NAME: acetamiprid-N-desmethyl (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H9N4Cl1 +charge: -1 +ionization_mode: negative +precursor_mz: 207.044297968 +retention_time: 402.6 +Num Peaks: 4 +207.044297585909 0.677107477201592 +208.047652425909 0.0659106944855082 +209.041347475909 0.216645792599876 +210.044702315909 0.0210886382567149 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test5.tabular Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,103 @@ +name formula adduct charge ionization_mode precursor_mz msLevel rt mz +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 218.962123019909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 219.965477859909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 220.959172909909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 221.962527749909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:2) [M-H]- -1 negative 218.962123412 1 484.2 222.956222799909 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:0) [M-H]- -1 negative 180.1142361 1 451.8 180.114235677909 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:1) [M-H]- -1 negative 180.1142361 1 451.8 181.117590517909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 195.912920371909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 196.916275211909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 197.909970261909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 198.913325101909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:2) [M-H]- -1 negative 195.912920724 1 499.2 199.907020151909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:3) [M-H]- -1 negative 195.912920724 1 499.2 201.904070041909 +3-phenoxybenzoic acid (M-H) C13H10O3 (13C:0) [M-H]- -1 negative 213.05571818 1 517.8 213.055717727909 +3-phenoxybenzoic acid (M-H) C13H10O3 (13C:1) [M-H]- -1 negative 213.05571818 1 517.8 214.059072567909 +4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:0) [M-H]- -1 negative 231.04629636800001 1 532.2 231.046295895909 +4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:1) [M-H]- -1 negative 231.04629636800001 1 532.2 232.049650735909 +4-nitrophenol (M-H) C6H5N1O3 (13C:0) [M-H]- -1 negative 138.01966702000001 1 165 138.019666577909 +4-nitrophenol (M-H) C6H5N1O3 (13C:1) [M-H]- -1 negative 138.01966702000001 1 165 139.023021417909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 155.985779635909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 156.989134475909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 157.982829525909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 158.986184365909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 +Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 239.049586541909 +Bentazone (M-H) C10H12N2O3S1 (13C:1, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 240.052941381909 +Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:1) [M-H]- -1 negative 239.049587244 1 747.6 241.045382681909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:0) [M-H]- -1 negative 169.009375842 1 177 169.009374979909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:1, 34S:0) [M-H]- -1 negative 169.009375842 1 177 170.012729819909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:1) [M-H]- -1 negative 169.009375842 1 177 171.005171119909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 300.056357761909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 301.059712601909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 302.053407651909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 303.056762491909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:2) [M-H]- -1 negative 300.056358144 1 689.4 304.050457541909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 211.053130913909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 212.056485753909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 213.050180803909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 214.053535643909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 434.931429685909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 435.934784525909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 434.931430428 1 750 436.927225825909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 434.931430428 1 750 436.928479575909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 434.931430428 1 750 437.931834415909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 434.931430428 1 750 438.924275715909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 434.931430428 1 750 438.925529465909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 450.926344305909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 451.929699145909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 452.922140445909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 452.923394195909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 453.926749035909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 454.919190335909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 454.920444085909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:0) [M-H]- -1 negative 322.132778624 1 696.6 322.132778231909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:0) [M-H]- -1 negative 322.132778624 1 696.6 323.136133071909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:1) [M-H]- -1 negative 322.132778624 1 696.6 324.129828121909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:1) [M-H]- -1 negative 322.132778624 1 696.6 325.133182961909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 395.039133449909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 396.042488289909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 397.036183339909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 398.039538179909 +Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 213.032395469909 +Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 214.035750309909 +Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 215.029445359909 +Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 216.032800199909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 170.028122815909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:1, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 171.031477655909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:1) [M-H]- -1 negative 170.028123528 1 362.4 172.023918955909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 286.943886141909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 287.947240981909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 288.940936031909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 289.944290871909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 290.937985921909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 291.941340761909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:3) [M-H]- -1 negative 286.943886504 1 811.8 292.935035811909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:0) [M-H]- -1 negative 462.97597448 1 665.4 462.975974117909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:0) [M-H]- -1 negative 462.97597448 1 665.4 463.979328957909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:1) [M-H]- -1 negative 462.97597448 1 665.4 464.973024007909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:1) [M-H]- -1 negative 462.97597448 1 665.4 465.976378847909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:2) [M-H]- -1 negative 462.97597448 1 665.4 466.970073897909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:2) [M-H]- -1 negative 462.97597448 1 665.4 467.973428737909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:3) [M-H]- -1 negative 462.97597448 1 665.4 468.967123787909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 366.900700731909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 367.904055571909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 368.896496871909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 368.897750621909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 369.901105461909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 370.893546761909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 370.894800511909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:2, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 371.898155351909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:3, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 372.891850401909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 207.044297585909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 208.047652425909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 209.041347475909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 210.044702315909
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test6.tabular Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,366 @@ +name adduct formula charge ionization_mode precursor_mz msLevel rt mz isotopes +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 218.962123019909 13C:0, 37Cl:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 219.965477859909 13C:1, 37Cl:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 220.959172909909 13C:0, 37Cl:1 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 221.962527749909 13C:1, 37Cl:1 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) [M-H]- C8H6Cl2O3 -1 negative 218.962123412 1 484.2 222.956222799909 13C:0, 37Cl:2 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 180.114235677909 13C:0, 15N:0 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 181.111270637909 13C:0, 15N:1 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) [M-H]- C9H15N3O1 -1 negative 180.1142361 1 451.8 181.117590517909 13C:1, 15N:0 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 195.912920371909 13C:0, 37Cl:0 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 196.916275211909 13C:1, 37Cl:0 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 197.909970261909 13C:0, 37Cl:1 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 198.913325101909 13C:1, 37Cl:1 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 199.907020151909 13C:0, 37Cl:2 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 200.910374991909 13C:1, 37Cl:2 +3,5,6-Trichloro-2-pyridinol (M-H) [M-H]- C5H2Cl3N1O1 -1 negative 195.912920724 1 499.2 201.904070041909 13C:0, 37Cl:3 +3-phenoxybenzoic acid (M-H) [M-H]- C13H10O3 -1 negative 213.05571818 1 517.8 213.055717727909 13C:0 +3-phenoxybenzoic acid (M-H) [M-H]- C13H10O3 -1 negative 213.05571818 1 517.8 214.059072567909 13C:1 +4-Fluoro-3-phenoxybenzoic acid (M-H) [M-H]- C13H9F1O3 -1 negative 231.04629636800001 1 532.2 231.046295895909 13C:0 +4-Fluoro-3-phenoxybenzoic acid (M-H) [M-H]- C13H9F1O3 -1 negative 231.04629636800001 1 532.2 232.049650735909 13C:1 +4-nitrophenol (M-H) [M-H]- C6H5N1O3 -1 negative 138.01966702000001 1 165 138.019666577909 13C:0 +4-nitrophenol (M-H) [M-H]- C6H5N1O3 -1 negative 138.01966702000001 1 165 139.023021417909 13C:1 +6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 155.985779635909 13C:0, 37Cl:0 +6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 156.989134475909 13C:1, 37Cl:0 +6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 157.982829525909 13C:0, 37Cl:1 +6-Chloronicotinic acid (M-H) [M-H]- C6H4Cl1N1O2 -1 negative 155.985780048 1 172.2 158.986184365909 13C:1, 37Cl:1 +Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 395.164616293909 13C:0, 18O:0, 34S:0 +Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 396.167971133909 13C:1, 18O:0, 34S:0 +Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.160412433909 13C:0, 18O:0, 34S:1 +Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.168862073909 13C:0, 18O:1, 34S:0 +Acetochlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.171325973909 13C:2, 18O:0, 34S:0 +Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 395.164616293909 13C:0, 18O:0, 34S:0 +Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 396.167971133909 13C:1, 18O:0, 34S:0 +Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.160412433909 13C:0, 18O:0, 34S:1 +Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.168862073909 13C:0, 18O:1, 34S:0 +Alachlor mercapturate (M-H) [M-H]- C19H28N2O5S1 -1 negative 395.164616996 1 607.2 397.171325973909 13C:2, 18O:0, 34S:0 +Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 239.049586541909 13C:0, 34S:0 +Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 240.052941381909 13C:1, 34S:0 +Bentazone (M-H) [M-H]- C10H12N2O3S1 -1 negative 239.049587244 1 747.6 241.045382681909 13C:0, 34S:1 +Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 169.009374979909 13C:0, 34S:0 +Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 170.012729819909 13C:1, 34S:0 +Diethylthiophosphate (M-H) [M-H]- C4H11O3P1S1 -1 negative 169.009375842 1 177 171.005171119909 13C:0, 34S:1 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 300.056357761909 13C:0, 37Cl:0 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 301.059712601909 13C:1, 37Cl:0 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 302.053407651909 13C:0, 37Cl:1 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 302.063067441909 13C:2, 37Cl:0 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 303.056762491909 13C:1, 37Cl:1 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 304.050457541909 13C:0, 37Cl:2 +Fenhexamid (M-H) [M-H]- C14H17Cl2N1O2 -1 negative 300.056358144 1 689.4 305.053812381909 13C:1, 37Cl:2 +Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 211.053130913909 13C:0, 37Cl:0 +Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 212.056485753909 13C:1, 37Cl:0 +Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 213.050180803909 13C:0, 37Cl:1 +Fenvalerate free acid (M-H) [M-H]- C11H13Cl1O2 -1 negative 211.053131336 1 585 214.053535643909 13C:1, 37Cl:1 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 434.931429685909 13C:0, 37Cl:0, 15N:0, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 435.928464645909 13C:0, 37Cl:0, 15N:1, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 435.934784525909 13C:1, 37Cl:0, 15N:0, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 436.927225825909 13C:0, 37Cl:0, 15N:0, 34S:1 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 436.928479575909 13C:0, 37Cl:1, 15N:0, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 437.931834415909 13C:1, 37Cl:1, 15N:0, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 438.924275715909 13C:0, 37Cl:1, 15N:0, 34S:1 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 438.925529465909 13C:0, 37Cl:2, 15N:0, 34S:0 +Fipronil (M-H) [M-H]- C12H4Cl2F6N4O1S1 -1 negative 434.931430428 1 750 439.928884305909 13C:1, 37Cl:2, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 450.926344305909 13C:0, 37Cl:0, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 451.923379265909 13C:0, 37Cl:0, 15N:1, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 451.929699145909 13C:1, 37Cl:0, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 452.922140445909 13C:0, 37Cl:0, 15N:0, 34S:1 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 452.923394195909 13C:0, 37Cl:1, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 453.926749035909 13C:1, 37Cl:1, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 454.919190335909 13C:0, 37Cl:1, 15N:0, 34S:1 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 454.920444085909 13C:0, 37Cl:2, 15N:0, 34S:0 +Fipronil sulfone (M-H) [M-H]- C12H4Cl2F6N4O2S1 -1 negative 450.92634504800003 1 771 455.923798925909 13C:1, 37Cl:2, 15N:0, 34S:0 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 322.132778231909 13C:0, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 323.129813191909 13C:0, 37Cl:0, 15N:1 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 323.136133071909 13C:1, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 324.129828121909 13C:0, 37Cl:1, 15N:0 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 324.139487911909 13C:2, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (M-H) [M-H]- C16H22Cl1N3O2 -1 negative 322.132778624 1 696.6 325.133182961909 13C:1, 37Cl:1, 15N:0 +Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 395.039133449909 13C:0, 37Cl:0 +Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 396.042488289909 13C:1, 37Cl:0 +Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 397.036183339909 13C:0, 37Cl:1 +Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 397.045843129909 13C:2, 37Cl:0 +Fluopyram (M-H) [M-H]- C16H11Cl1F6N2O1 -1 negative 395.039133972 1 725.4 398.039538179909 13C:1, 37Cl:1 +Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 213.032395469909 13C:0, 37Cl:0 +Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 214.035750309909 13C:1, 37Cl:0 +Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 215.029445359909 13C:0, 37Cl:1 +Mecoprop (M-H) [M-H]- C10H11Cl1O3 -1 negative 213.032395892 1 544.8 216.032800199909 13C:1, 37Cl:1 +p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 170.028122815909 13C:0, 34S:0 +p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 171.031477655909 13C:1, 34S:0 +p-Toluenesulfonamide (M-H) [M-H]- C7H9N1O2S1 -1 negative 170.028123528 1 362.4 172.023918955909 13C:0, 34S:1 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 286.943886141909 13C:0, 37Cl:0 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 287.947240981909 13C:1, 37Cl:0 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 288.940936031909 13C:0, 37Cl:1 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 289.944290871909 13C:1, 37Cl:1 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 290.937985921909 13C:0, 37Cl:2 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 291.941340761909 13C:1, 37Cl:2 +Triclosan (M-H) [M-H]- C12H7Cl3O2 -1 negative 286.943886504 1 811.8 292.935035811909 13C:0, 37Cl:3 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 462.975974117909 13C:0, 37Cl:0, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 463.979328957909 13C:1, 37Cl:0, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.973024007909 13C:0, 37Cl:1, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.980219897909 13C:0, 37Cl:0, 18O:1 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 464.982683797909 13C:2, 37Cl:0, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 465.976378847909 13C:1, 37Cl:1, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.970073897909 13C:0, 37Cl:2, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.977269787909 13C:0, 37Cl:1, 18O:1 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 466.979733687909 13C:2, 37Cl:1, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 467.973428737909 13C:1, 37Cl:2, 18O:0 +Triclosan glucuronide (M-H) [M-H]- C18H15Cl3O8 -1 negative 462.97597448 1 665.4 468.967123787909 13C:0, 37Cl:3, 18O:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 366.900700731909 13C:0, 37Cl:0, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 367.904055571909 13C:1, 37Cl:0, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.896496871909 13C:0, 37Cl:0, 18O:0, 34S:1 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.897750621909 13C:0, 37Cl:1, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 368.904946511909 13C:0, 37Cl:0, 18O:1, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 369.901105461909 13C:1, 37Cl:1, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 370.893546761909 13C:0, 37Cl:1, 18O:0, 34S:1 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 370.894800511909 13C:0, 37Cl:2, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 371.898155351909 13C:1, 37Cl:2, 18O:0, 34S:0 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 372.890596651909 13C:0, 37Cl:2, 18O:0, 34S:1 +Triclosan sulfate (M-H) [M-H]- C12H7Cl3O5S1 -1 negative 366.900701364 1 695.4 372.891850401909 13C:0, 37Cl:3, 18O:0, 34S:0 +acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 207.044297585909 13C:0, 15N:0, 37Cl:0 +acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 208.041332545909 13C:0, 15N:1, 37Cl:0 +acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 208.047652425909 13C:1, 15N:0, 37Cl:0 +acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 209.041347475909 13C:0, 15N:0, 37Cl:1 +acetamiprid-N-desmethyl (M-H) [M-H]- C9H9N4Cl1 -1 negative 207.044297968 1 402.6 210.044702315909 13C:1, 15N:0, 37Cl:1 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 438.931522491909 13C:0, 37Cl:0, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 439.934877331909 13C:1, 37Cl:0, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 440.928572381909 13C:0, 37Cl:1, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 440.938232171909 13C:2, 37Cl:0, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 441.931927221909 13C:1, 37Cl:1, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.925622271909 13C:0, 37Cl:2, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.932818161909 13C:0, 37Cl:1, 18O:1 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 442.935282061909 13C:2, 37Cl:1, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 443.928977111909 13C:1, 37Cl:2, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 444.922672161909 13C:0, 37Cl:3, 18O:0 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (2M-H) [2M-H]- C8H6Cl2O3 -1 negative 438.931522824 1 484.2 445.926027001909 13C:1, 37Cl:3, 18O:0 +2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 361.235747807909 13C:0, 15N:0 +2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 362.232782767909 13C:0, 15N:1 +2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 362.239102647909 13C:1, 15N:0 +2-diethylamino-6-methyl pyrimidin-4-ol/one (2M-H) [2M-H]- C9H15N3O1 -1 negative 361.2357482 1 451.8 363.242457487909 13C:2, 15N:0 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 392.833117195909 13C:0, 37Cl:0 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 393.836472035909 13C:1, 37Cl:0 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 394.830167085909 13C:0, 37Cl:1 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 395.833521925909 13C:1, 37Cl:1 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 396.827216975909 13C:0, 37Cl:2 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 397.830571815909 13C:1, 37Cl:2 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 398.824266865909 13C:0, 37Cl:3 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 399.827621705909 13C:1, 37Cl:3 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 400.821316755909 13C:0, 37Cl:4 +3,5,6-Trichloro-2-pyridinol (2M-H) [2M-H]- C5H2Cl3N1O1 -1 negative 392.833117448 1 499.2 402.818366645909 13C:0, 37Cl:5 +3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 427.118711907909 13C:0, 18O:0 +3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 428.122066747909 13C:1, 18O:0 +3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 429.122957687909 13C:0, 18O:1 +3-phenoxybenzoic acid (2M-H) [2M-H]- C13H10O3 -1 negative 427.11871236 1 517.8 429.125421587909 13C:2, 18O:0 +4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 463.099868243909 13C:0, 18O:0 +4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 464.103223083909 13C:1, 18O:0 +4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 465.104114023909 13C:0, 18O:1 +4-Fluoro-3-phenoxybenzoic acid (2M-H) [2M-H]- C13H9F1O3 -1 negative 463.099868736 1 532.2 465.106577923909 13C:2, 18O:0 +4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 277.046609607909 13C:0, 18O:0 +4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 278.049964447909 13C:1, 18O:0 +4-nitrophenol (2M-H) [2M-H]- C6H5N1O3 -1 negative 277.04661004 1 165 279.050855387909 13C:0, 18O:1 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 312.978835723909 13C:0, 37Cl:0 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 313.982190563909 13C:1, 37Cl:0 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 314.975885613909 13C:0, 37Cl:1 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 315.979240453909 13C:1, 37Cl:1 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 316.972935503909 13C:0, 37Cl:2 +6-Chloronicotinic acid (2M-H) [2M-H]- C6H4Cl1N1O2 -1 negative 312.978836096 1 172.2 317.976290343909 13C:1, 37Cl:2 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 791.336509039909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.333543999909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.335896849909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.339863879909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.332305179909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.340754819909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.343218719909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.335660019909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 +Acetochlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.346573559909 13C:3, 15N:0, 18O:0, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 791.336509039909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.333543999909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.335896849909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 792.339863879909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.332305179909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.340754819909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 793.343218719909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.335660019909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 +Alachlor mercapturate (2M-H) [2M-H]- C19H28N2O5S1 -1 negative 791.336509992 1 607.2 794.346573559909 13C:3, 15N:0, 18O:0, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 479.106449535909 13C:0, 15N:0, 18O:0, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.103484495909 13C:0, 15N:1, 18O:0, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.105837345909 13C:0, 15N:0, 18O:0, 34S:0, 33S:1 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 480.109804375909 13C:1, 15N:0, 18O:0, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.102245675909 13C:0, 15N:0, 18O:0, 34S:1, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.110695315909 13C:0, 15N:0, 18O:1, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 481.113159215909 13C:2, 15N:0, 18O:0, 34S:0, 33S:0 +Bentazone (2M-H) [2M-H]- C10H12N2O3S1 -1 negative 479.106450488 1 747.6 482.105600515909 13C:1, 15N:0, 18O:0, 34S:1, 33S:0 +Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 339.026026411909 13C:0, 18O:0, 34S:0, 33S:0 +Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 340.025414221909 13C:0, 18O:0, 34S:0, 33S:1 +Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 340.029381251909 13C:1, 18O:0, 34S:0, 33S:0 +Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 341.021822551909 13C:0, 18O:0, 34S:1, 33S:0 +Diethylthiophosphate (2M-H) [2M-H]- C4H11O3P1S1 -1 negative 339.026027684 1 177 341.030272191909 13C:0, 18O:1, 34S:0, 33S:0 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 601.119991975909 13C:0, 37Cl:0 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 602.123346815909 13C:1, 37Cl:0 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 603.117041865909 13C:0, 37Cl:1 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 603.126701655909 13C:2, 37Cl:0 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 604.120396705909 13C:1, 37Cl:1 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 605.114091755909 13C:0, 37Cl:2 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 605.123751545909 13C:2, 37Cl:1 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 606.117446595909 13C:1, 37Cl:2 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 607.111141645909 13C:0, 37Cl:3 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 607.120801435909 13C:2, 37Cl:2 +Fenhexamid (2M-H) [2M-H]- C14H17Cl2N1O2 -1 negative 601.1199922879999 1 689.4 608.114496485909 13C:1, 37Cl:3 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 423.113538279909 13C:0, 37Cl:0 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 424.116893119909 13C:1, 37Cl:0 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 425.110588169909 13C:0, 37Cl:1 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 425.120247959909 13C:2, 37Cl:0 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 426.113943009909 13C:1, 37Cl:1 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 427.107638059909 13C:0, 37Cl:2 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 427.117297849909 13C:2, 37Cl:1 +Fenvalerate free acid (2M-H) [2M-H]- C11H13Cl1O2 -1 negative 423.113538672 1 585 428.110992899909 13C:1, 37Cl:2 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 870.870135823909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.867170783909 13C:0, 37Cl:0, 15N:1, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.869523633909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:1 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 871.873490663909 13C:1, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.865931963909 13C:0, 37Cl:0, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.867185713909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 872.876845503909 13C:2, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.864220673909 13C:0, 37Cl:1, 15N:1, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.866573523909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:1 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.869286803909 13C:1, 37Cl:0, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 873.870540553909 13C:1, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.862981853909 13C:0, 37Cl:1, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.864235603909 13C:0, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 874.873895393909 13C:2, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.861270563909 13C:0, 37Cl:2, 15N:1, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.866336693909 13C:1, 37Cl:1, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 875.867590443909 13C:1, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.860031743909 13C:0, 37Cl:2, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.861285493909 13C:0, 37Cl:3, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 876.870945283909 13C:2, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 877.863386583909 13C:1, 37Cl:2, 15N:0, 34S:1, 33S:0 +Fipronil (2M-H) [2M-H]- C12H4Cl2F6N4O1S1 -1 negative 870.8701368559999 1 750 877.864640333909 13C:1, 37Cl:3, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 902.859965063909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.857000023909 13C:0, 37Cl:0, 15N:1, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.859352873909 13C:0, 37Cl:0, 15N:0, 34S:0, 33S:1 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 903.863319903909 13C:1, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.855761203909 13C:0, 37Cl:0, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.857014953909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 904.866674743909 13C:2, 37Cl:0, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.854049913909 13C:0, 37Cl:1, 15N:1, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.856402763909 13C:0, 37Cl:1, 15N:0, 34S:0, 33S:1 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.859116043909 13C:1, 37Cl:0, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 905.860369793909 13C:1, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.852811093909 13C:0, 37Cl:1, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.854064843909 13C:0, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 906.863724633909 13C:2, 37Cl:1, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.851099803909 13C:0, 37Cl:2, 15N:1, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.856165933909 13C:1, 37Cl:1, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 907.857419683909 13C:1, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.849860983909 13C:0, 37Cl:2, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.851114733909 13C:0, 37Cl:3, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 908.860774523909 13C:2, 37Cl:2, 15N:0, 34S:0, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 909.853215823909 13C:1, 37Cl:2, 15N:0, 34S:1, 33S:0 +Fipronil sulfone (2M-H) [2M-H]- C12H4Cl2F6N4O2S1 -1 negative 902.859966096 1 771 909.854469573909 13C:1, 37Cl:3, 15N:0, 34S:0, 33S:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 645.272832915909 13C:0, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 646.269867875909 13C:0, 37Cl:0, 15N:1 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 646.276187755909 13C:1, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 647.269882805909 13C:0, 37Cl:1, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 647.279542595909 13C:2, 37Cl:0, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 648.266917765909 13C:0, 37Cl:1, 15N:1 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 648.273237645909 13C:1, 37Cl:1, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 649.266932695909 13C:0, 37Cl:2, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 649.276592485909 13C:2, 37Cl:1, 15N:0 +Hydroxy-tebuconazole (2M-H) [2M-H]- C16H22Cl1N3O2 -1 negative 645.272833248 1 696.6 650.270287535909 13C:1, 37Cl:2, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 791.085543351909 13C:0, 37Cl:0, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 792.082578311909 13C:0, 37Cl:0, 15N:1 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 792.088898191909 13C:1, 37Cl:0, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 793.082593241909 13C:0, 37Cl:1, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 793.092253031909 13C:2, 37Cl:0, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 794.085948081909 13C:1, 37Cl:1, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 795.079643131909 13C:0, 37Cl:2, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 795.089302921909 13C:2, 37Cl:1, 15N:0 +Fluopyram (2M-H) [2M-H]- C16H11Cl1F6N2O1 -1 negative 791.0855439439999 1 725.4 796.082997971909 13C:1, 37Cl:2, 15N:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 427.072067391909 13C:0, 37Cl:0, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 428.075422231909 13C:1, 37Cl:0, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.069117281909 13C:0, 37Cl:1, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.076313171909 13C:0, 37Cl:0, 18O:1 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 429.078777071909 13C:2, 37Cl:0, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 430.072472121909 13C:1, 37Cl:1, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 431.066167171909 13C:0, 37Cl:2, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 431.075826961909 13C:2, 37Cl:1, 18O:0 +Mecoprop (2M-H) [2M-H]- C10H11Cl1O3 -1 negative 427.072067784 1 544.8 432.069522011909 13C:1, 37Cl:2, 18O:0 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 341.063522083909 13C:0, 34S:0, 33S:0 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 342.062909893909 13C:0, 34S:0, 33S:1 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 342.066876923909 13C:1, 34S:0, 33S:0 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 343.059318223909 13C:0, 34S:1, 33S:0 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 343.070231763909 13C:2, 34S:0, 33S:0 +p-Toluenesulfonamide (2M-H) [2M-H]- C7H9N1O2S1 -1 negative 341.063523056 1 362.4 344.062673063909 13C:1, 34S:1, 33S:0 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 574.895048735909 13C:0, 37Cl:0 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 575.898403575909 13C:1, 37Cl:0 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 576.892098625909 13C:0, 37Cl:1 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 576.901758415909 13C:2, 37Cl:0 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 577.895453465909 13C:1, 37Cl:1 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 578.889148515909 13C:0, 37Cl:2 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 578.898808305909 13C:2, 37Cl:1 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 579.892503355909 13C:1, 37Cl:2 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 580.886198405909 13C:0, 37Cl:3 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 580.895858195909 13C:2, 37Cl:2 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 581.889553245909 13C:1, 37Cl:3 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 582.883248295909 13C:0, 37Cl:4 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 582.892908085909 13C:2, 37Cl:3 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 583.886603135909 13C:1, 37Cl:4 +Triclosan (2M-H) [2M-H]- C12H7Cl3O2 -1 negative 574.8950490079999 1 811.8 584.880298185909 13C:0, 37Cl:5 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 926.959224687909 13C:0, 37Cl:0, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 927.962579527909 13C:1, 37Cl:0, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.956274577909 13C:0, 37Cl:1, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.963470467909 13C:0, 37Cl:0, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 928.965934367909 13C:2, 37Cl:0, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 929.959629417909 13C:1, 37Cl:1, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.953324467909 13C:0, 37Cl:2, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.960520357909 13C:0, 37Cl:1, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 930.962984257909 13C:2, 37Cl:1, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 931.956679307909 13C:1, 37Cl:2, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 931.963875197909 13C:1, 37Cl:1, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.950374357909 13C:0, 37Cl:3, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.957570247909 13C:0, 37Cl:2, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 932.960034147909 13C:2, 37Cl:2, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 933.953729197909 13C:1, 37Cl:3, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 933.960925087909 13C:1, 37Cl:2, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.947424247909 13C:0, 37Cl:4, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.954620137909 13C:0, 37Cl:3, 18O:1 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 934.957084037909 13C:2, 37Cl:3, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 935.950779087909 13C:1, 37Cl:4, 18O:0 +Triclosan glucuronide (2M-H) [2M-H]- C18H15Cl3O8 -1 negative 926.9592249599999 1 665.4 936.944474137909 13C:0, 37Cl:5, 18O:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 734.808677915909 13C:0, 37Cl:0, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 735.812032755909 13C:1, 37Cl:0, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.804474055909 13C:0, 37Cl:0, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.805727805909 13C:0, 37Cl:1, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.812923695909 13C:0, 37Cl:0, 18O:1, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 736.815387595909 13C:2, 37Cl:0, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.805115615909 13C:0, 37Cl:1, 18O:0, 34S:0, 33S:1 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.807828895909 13C:1, 37Cl:0, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 737.809082645909 13C:1, 37Cl:1, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.801523945909 13C:0, 37Cl:1, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.802777695909 13C:0, 37Cl:2, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.809973585909 13C:0, 37Cl:1, 18O:1, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 738.812437485909 13C:2, 37Cl:1, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.802165505909 13C:0, 37Cl:2, 18O:0, 34S:0, 33S:1 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.804878785909 13C:1, 37Cl:1, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 739.806132535909 13C:1, 37Cl:2, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.798573835909 13C:0, 37Cl:2, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.799827585909 13C:0, 37Cl:3, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.807023475909 13C:0, 37Cl:2, 18O:1, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 740.809487375909 13C:2, 37Cl:2, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 741.801928675909 13C:1, 37Cl:2, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 741.803182425909 13C:1, 37Cl:3, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.795623725909 13C:0, 37Cl:3, 18O:0, 34S:1, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.796877475909 13C:0, 37Cl:4, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 742.806537265909 13C:2, 37Cl:3, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 743.800232315909 13C:1, 37Cl:4, 18O:0, 34S:0, 33S:0 +Triclosan sulfate (2M-H) [2M-H]- C12H7Cl3O5S1 -1 negative 734.8086787279999 1 695.4 744.793927365909 13C:0, 37Cl:5, 18O:0, 34S:0, 33S:0 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 415.095871623909 13C:0, 15N:0, 37Cl:0 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 416.092906583909 13C:0, 15N:1, 37Cl:0 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 416.099226463909 13C:1, 15N:0, 37Cl:0 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 417.092921513909 13C:0, 15N:0, 37Cl:1 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 417.102581303909 13C:2, 15N:0, 37Cl:0 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 418.089956473909 13C:0, 15N:1, 37Cl:1 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 418.096276353909 13C:1, 15N:0, 37Cl:1 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 419.089971403909 13C:0, 15N:0, 37Cl:2 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 419.099631193909 13C:2, 15N:0, 37Cl:1 +acetamiprid-N-desmethyl (2M-H) [2M-H]- C9H9N4Cl1 -1 negative 415.095871936 1 402.6 420.093326243909 13C:1, 15N:0, 37Cl:2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test7.msp Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,352 @@ +NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C8H6Cl2O3 +charge: 1 +ionization_mode: positive +precursor_mz: 220.976675412 +retention_time: 484.2 +Num Peaks: 5 +220.976675924091 100 +221.980030764091 8.65258263418579 +222.973725814091 63.9915522703273 +223.977080654091 5.53692193908827 +224.970775704091 10.2372969049151 + +NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C9H15N3O1 +charge: 1 +ionization_mode: positive +precursor_mz: 182.1287881 +retention_time: 451.8 +Num Peaks: 3 +182.128788582091 100 +183.125823542091 1.09598940142117 +183.132143422091 9.73415546345901 + +NAME: 3,5,6-Trichloro-2-pyridinol (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C5H2Cl3N1O1 +charge: 1 +ionization_mode: positive +precursor_mz: 197.927472724 +retention_time: 499.2 +Num Peaks: 7 +197.927473276091 100 +198.930828116091 5.40786414636612 +199.924523166091 95.987328405491 +200.927878006091 5.19086431789525 +201.921573056091 30.7118907147453 +202.924927896091 1.66085732663385 +203.918622946091 3.27550259998867 + +NAME: 3-phenoxybenzoic acid (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C13H10O3 +charge: 1 +ionization_mode: positive +precursor_mz: 215.07027018 +retention_time: 517.8 +Num Peaks: 2 +215.070270632091 100 +216.073625472091 14.0604467805519 + +NAME: 4-Fluoro-3-phenoxybenzoic acid (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C13H9F1O3 +charge: 1 +ionization_mode: positive +precursor_mz: 233.060848368 +retention_time: 532.2 +Num Peaks: 2 +233.060848800091 100 +234.064203640091 14.0604467805519 + +NAME: 4-nitrophenol (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C6H5N1O3 +charge: 1 +ionization_mode: positive +precursor_mz: 140.03421902 +retention_time: 165 +Num Peaks: 2 +140.034219482091 100 +141.037574322091 6.48943697563934 + +NAME: 6-Chloronicotinic acid (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C6H4Cl1N1O2 +charge: 1 +ionization_mode: positive +precursor_mz: 158.000332048 +retention_time: 172.2 +Num Peaks: 4 +158.000332540091 100 +159.003687380091 6.48943697563934 +159.997382430091 31.9957761351637 +161.000737270091 2.0763457271581 + +NAME: Acetochlor mercapturate (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C19H28N2O5S1 +charge: 1 +ionization_mode: positive +precursor_mz: 397.179168996 +retention_time: 607.2 +Num Peaks: 5 +397.179169198091 100 +398.182524038091 20.5498837561912 +399.174965338091 4.47415517422887 +399.183414978091 1.02749681726596 +399.185878878091 2.00035763238777 + +NAME: Alachlor mercapturate (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C19H28N2O5S1 +charge: 1 +ionization_mode: positive +precursor_mz: 397.179168996 +retention_time: 607.2 +Num Peaks: 5 +397.179169198091 100 +398.182524038091 20.5498837561912 +399.174965338091 4.47415517422887 +399.183414978091 1.02749681726596 +399.185878878091 2.00035763238777 + +NAME: Bentazone (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C10H12N2O3S1 +charge: 1 +ionization_mode: positive +precursor_mz: 241.064139244 +retention_time: 747.6 +Num Peaks: 3 +241.064139446091 100 +242.067494286091 10.8157282927322 +243.059935586091 4.47415517422887 + +NAME: Diethylthiophosphate (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C4H11O3P1S1 +charge: 1 +ionization_mode: positive +precursor_mz: 171.023927842 +retention_time: 177 +Num Peaks: 3 +171.023927884091 100 +172.027282724091 4.32629131709289 +173.019724024091 4.47415517422887 + +NAME: Fenhexamid (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C14H17Cl2N1O2 +charge: 1 +ionization_mode: positive +precursor_mz: 302.070910144 +retention_time: 689.4 +Num Peaks: 7 +302.070910666091 100 +303.074265506091 15.1420196098251 +304.067960556091 63.9915522703273 +304.077620346091 1.0645178043701 +305.071315396091 9.68961339340446 +306.065010446091 10.2372969049151 +307.068365286091 1.55013350485826 + +NAME: Fenvalerate free acid (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C11H13Cl1O2 +charge: 1 +ionization_mode: positive +precursor_mz: 213.067683336 +retention_time: 585 +Num Peaks: 4 +213.067683818091 100 +214.071038658091 11.8973011220055 +215.064733708091 31.9957761351637 +216.068088548091 3.80663383312318 + +NAME: Fipronil (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C12H4Cl2F6N4O1S1 +charge: 1 +ionization_mode: positive +precursor_mz: 436.945982428 +retention_time: 750 +Num Peaks: 9 +436.945982590091 100 +437.943017550091 1.4613192018949 +437.949337430091 12.9788739512787 +438.941778730091 4.47415517422887 +438.943032480091 63.9915522703273 +439.946387320091 8.3053829086324 +440.938828620091 2.86308134697222 +440.940082370091 10.2372969049151 +441.943437210091 1.32868586130708 + +NAME: Fipronil sulfone (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C12H4Cl2F6N4O2S1 +charge: 1 +ionization_mode: positive +precursor_mz: 452.940897048 +retention_time: 771 +Num Peaks: 9 +452.940897210091 100 +453.937932170091 1.4613192018949 +453.944252050091 12.9788739512787 +454.936693350091 4.47415517422887 +454.937947100091 63.9915522703273 +455.941301940091 8.3053829086324 +456.933743240091 2.86308134697222 +456.934996990091 10.2372969049151 +457.938351830091 1.32868586130708 + +NAME: Hydroxy-tebuconazole (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C16H22Cl1N3O2 +charge: 1 +ionization_mode: positive +precursor_mz: 324.147330624 +retention_time: 696.6 +Num Peaks: 6 +324.147331136091 100 +325.144366096091 1.09598940142117 +325.150685976091 17.3051652683716 +326.144381026091 31.9957761351637 +326.154040816091 1.4037597420265 +327.147735866091 5.53692193908827 + +NAME: Fluopyram (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C16H11Cl1F6N2O1 +charge: 1 +ionization_mode: positive +precursor_mz: 397.053685972 +retention_time: 725.4 +Num Peaks: 5 +397.053686354091 100 +398.057041194091 17.3051652683716 +399.050736244091 31.9957761351637 +399.060396034091 1.4037597420265 +400.054091084091 5.53692193908827 + +NAME: Mecoprop (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C10H11Cl1O3 +charge: 1 +ionization_mode: positive +precursor_mz: 215.046947892 +retention_time: 544.8 +Num Peaks: 4 +215.046948374091 100 +216.050303214091 10.8157282927322 +217.043998264091 31.9957761351637 +218.047353104091 3.46057621193017 + +NAME: p-Toluenesulfonamide (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C7H9N1O2S1 +charge: 1 +ionization_mode: positive +precursor_mz: 172.042675528 +retention_time: 362.4 +Num Peaks: 3 +172.042675720091 100 +173.046030560091 7.57100980491256 +174.038471860091 4.47415517422887 + +NAME: Triclosan (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C12H7Cl3O2 +charge: 1 +ionization_mode: positive +precursor_mz: 288.958438504 +retention_time: 811.8 +Num Peaks: 7 +288.958439046091 100 +289.961793886091 12.9788739512787 +290.955488936091 95.987328405491 +291.958843776091 12.4580743629486 +292.952538826091 30.7118907147453 +293.955893666091 3.98605758392125 +294.949588716091 3.27550259998867 + +NAME: Triclosan glucuronide (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C18H15Cl3O8 +charge: 1 +ionization_mode: positive +precursor_mz: 464.99052648 +retention_time: 665.4 +Num Peaks: 11 +464.990527022091 100 +465.993881862091 19.468310926918 +466.987576912091 95.987328405491 +466.994772802091 1.64399490762553 +466.997236702091 1.78979367108379 +467.990931752091 18.6871115444229 +468.984626802091 30.7118907147453 +468.991822692091 1.57802679095207 +468.994286592091 1.71797512884389 +469.987981642091 5.97908637588188 +470.981676692091 3.27550259998867 + +NAME: Triclosan sulfate (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C12H7Cl3O5S1 +charge: 1 +ionization_mode: positive +precursor_mz: 368.915253364 +retention_time: 695.4 +Num Peaks: 11 +368.915253636091 100 +369.918608476091 12.9788739512787 +370.911049776091 4.47415517422887 +370.912303526091 95.987328405491 +370.919499416091 1.02749681726596 +371.915658366091 12.4580743629486 +372.908099666091 4.29462202045833 +372.909353416091 30.7118907147453 +373.912708256091 3.98605758392125 +374.905149556091 1.37409764751729 +374.906403306091 3.27550259998867 + +NAME: acetamiprid-N-desmethyl (M+H) +msLevel: MS1 +PRECURSORTYPE: [M+H]+ +FORMULA: C9H9N4Cl1 +charge: 1 +ionization_mode: positive +precursor_mz: 209.058849968 +retention_time: 402.6 +Num Peaks: 5 +209.058850490091 100 +210.055885450091 1.4613192018949 +210.062205330091 9.73415546345901 +211.055900380091 31.9957761351637 +212.059255220091 3.11451859073715 +