Mercurial > repos > recetox > isolib
changeset 4:2b1118bce0b1 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit e21ab1b7f16bc0a58b33b8e46f828e150372c307
| author | recetox |
|---|---|
| date | Fri, 01 Nov 2024 08:45:59 +0000 |
| parents | 6b0fef8a77c0 |
| children | |
| files | isolib.R isolib.xml test-data/test2.tabular test-data/test3.tabular |
| diffstat | 4 files changed, 650 insertions(+), 24 deletions(-) [+] |
line wrap: on
line diff
--- a/isolib.R Thu May 30 14:52:02 2024 +0000 +++ b/isolib.R Fri Nov 01 08:45:59 2024 +0000 @@ -3,23 +3,43 @@ library(MsBackendMsp) library(MetaboCoreUtils) library(readr) +library(tidyselect) -#' @param args A list of command line arguments. -main <- function() { + +parse_args <- function() { + args <- commandArgs(trailingOnly = TRUE) + + compound_table <- read_tsv( + file = args[1], + col_types = "ccd", + col_select = all_of(c("name", "formula")) | any_of("rt") + ) + + parsed <- list( + compound_table = compound_table, + adducts_to_use = c(unlist(strsplit(args[2], ",", fixed = TRUE))), + threshold = as.numeric(args[3]), + append_adducts = args[4], + append_isotopes = args[5], + out_format = args[6], + outfile = args[7] + ) + return(parsed) +} + +generate_isotope_spectra <- function(compound_table, + adducts_to_use, + append_adducts, + threshold) { data(isotopes) data(adducts) - args <- commandArgs(trailingOnly = TRUE) - compound_table <- read_tsv( - file = args[1], - col_types = "ccd", - col_select = tidyselect::all_of(c("name", "formula")) | tidyselect::any_of("rt") - ) - adducts_to_use <- c(unlist(strsplit(args[2], ",", fixed = TRUE))) + monoisotopic <- isotopes |> + dplyr::group_by(element) |> + dplyr::slice_max(abundance, n = 1) |> + dplyr::filter(!stringr::str_detect(element, "\\[|\\]")) - chemforms <- compound_table$formula - chemforms <- check_chemform(isotopes, chemforms)[, 2] - + chemforms <- check_chemform(isotopes, compound_table$formula)[, 2] spectra <- data.frame() for (current in adducts_to_use) { @@ -32,12 +52,19 @@ merged_chemforms <- mergeform(multiplied_chemforms, adduct$Formula_add) } - charge_string <- paste0(if (adduct$Charge > 0) "+" else "-", if (abs(adduct$Charge) > 1) abs(adduct$Charge) else "") + charge_string <- paste0( + if (adduct$Charge > 0) "+" else "-", + if (abs(adduct$Charge) > 1) abs(adduct$Charge) else "" + ) adduct_string <- paste0("[", adduct$Name, "]", charge_string) precursor_mz <- calculateMass(multiplied_chemforms) + adduct$Mass - if (args[4] == TRUE) { - names <- paste(compound_table$name, paste0("(", adduct$Name, ")"), sep = " ") + if (append_adducts == TRUE) { + names <- paste( + compound_table$name, + paste0("(", adduct$Name, ")"), + sep = " " + ) } else { names <- compound_table$name } @@ -60,26 +87,94 @@ isotopes = isotopes, chemforms = merged_chemforms, charge = adduct$Charge, - threshold = as.numeric(args[3]), + threshold = threshold, ) mzs <- list() intensities <- list() + isos <- list() + for (i in seq_along(patterns)) { mzs <- append(mzs, list(patterns[[i]][, 1])) intensities <- append(intensities, list(patterns[[i]][, 2])) + + # select all columns which describe the elemental composition + # remove all 12C, 35Cl etc. + # remove isotopes which don't occur + compositions <- as.data.frame(patterns[[i]][, -c(1, 2)]) |> + dplyr::select(-tidyselect::any_of(monoisotopic$isotope)) |> + dplyr::select_if(~ !all(. == 0)) + + # combine elemental composition into single string + compositions <- compositions |> + dplyr::rowwise() |> + dplyr::mutate(isotopes = paste( + purrr::map2_chr( + names(compositions), + dplyr::c_across(everything()), + ~ paste(.x, .y, sep = ":") + ), + collapse = ", " + )) |> + dplyr::ungroup() |> + dplyr::select(isotopes) + isos <- append(isos, list(compositions$isotopes)) } spectra_df$mz <- mzs spectra_df$intensity <- intensities + spectra_df$isotopes <- isos spectra <- rbind(spectra, spectra_df) } + return(spectra) +} - sps <- Spectra(spectra) - export(sps, MsBackendMsp(), file = args[5]) +write_to_msp <- function(spectra, file) { + sps <- Spectra(dplyr::select(spectra, -isotopes)) + export(sps, MsBackendMsp(), file = file) } -# Get the command line arguments -args <- commandArgs(trailingOnly = TRUE) +write_to_table <- function(spectra, file, append_isotopes) { + entries <- spectra |> + dplyr::rowwise() |> + dplyr::mutate(peaks = paste(unlist(mz), collapse = ";")) |> + dplyr::mutate(isos = paste(unlist(isotopes), collapse = ";")) + result <- tidyr::separate_longer_delim( + entries, + all_of(c("peaks", "isos")), + ";" + ) + result <- result |> + dplyr::select(-c("mz", "intensity", "isotopes")) |> + dplyr::rename(mz = peaks, isotopes = isos, rt = retention_time) + + if (append_isotopes) { + result <- result |> + dplyr::mutate(result, + full_formula = paste0(formula, " (", isotopes, ")") + ) |> + dplyr::select(-all_of(c("formula", "isotopes"))) |> + dplyr::rename(formula = full_formula) |> + dplyr::relocate(formula, .after = name) + } + readr::write_tsv(result, file = file) +} + +main <- function() { + args <- parse_args() + spectra <- generate_isotope_spectra( + args$compound_table, + args$adducts_to_use, + args$append_adducts, + args$threshold + ) + + if (args$out_format == "msp") { + write_to_msp(spectra, args$outfile) + } else if (args$out_format == "tabular") { + write_to_table(spectra, args$outfile, args$append_isotopes) + } +} + # Call the main function main()
--- a/isolib.xml Thu May 30 14:52:02 2024 +0000 +++ b/isolib.xml Fri Nov 01 08:45:59 2024 +0000 @@ -1,5 +1,5 @@ -<tool id="isolib" name="isolib" version="1.0.1+galaxy0" profile="21.09"> - <description>create an isotopic pattern library for given compounds and adducts</description> +<tool id="isolib" name="isolib" version="2.6+galaxy0" profile="21.09"> + <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description> <creator> <person givenName="Helge" @@ -20,9 +20,23 @@ <requirement type="package" version="1.6.0">bioconductor-msbackendmsp</requirement> <requirement type="package" version="2.6">r-envipat</requirement> <requirement type="package" version="2.1.5">r-readr</requirement> + <requirement type="package" version="1.3.1">r-tidyr</requirement> + <requirement type="package" version="1.5.1">r-stringr</requirement> + <requirement type="package" version="1.0.2">r-purrr</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ - Rscript '${__tool_directory__}/isolib.R' '${input_file}' '${ionization.adducts}' '${threshold}' '${append_adduct}' '${isotope_library}' + Rscript '${__tool_directory__}/isolib.R' + '${input_file}' + '${ionization.adducts}' + '${threshold}' + '${append_adduct}' + #if $formatting.out_format == "tabular" + '${formatting.append_isotopes}' + #else + 'FALSE' + #end if + '${formatting.out_format}' + '${isotope_library}' ]]></command> <inputs> <param name="input_file" type="data" format="tabular" label="Table with input compounds"/> @@ -46,9 +60,25 @@ </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." /> <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"> + <option value="tabular">tabular</option> + <option value="msp" selected="true">msp</option> + </param> + <when value="tabular"> + <param name="append_isotopes" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="false" label="Append isotopes to formula" help="Append the isotopic composition to the formula for easy identification." /> + </when> + <when value="msp"> + </when> + </conditional> </inputs> <outputs> - <data format="msp" name="isotope_library"/> + <data format="msp" name="isotope_library"> + <change_format> + <when input="formatting.out_format" value="msp" format="msp" /> + <when input="formatting.out_format" value="tabular" format="tabular" /> + </change_format> + </data> </outputs> <tests> @@ -60,6 +90,18 @@ <param name="input_file" value="markers_no_rt.tsv"/> <output name="isotope_library" file="test1.msp"/> </test> + <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"/> + </test> + <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"/> + </test> </tests> <help><![CDATA[ This tool computes isotopic patterns for given compounds and adduct forms.
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2.tabular Fri Nov 01 08:45:59 2024 +0000 @@ -0,0 +1,123 @@ +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.tabular Fri Nov 01 08:45:59 2024 +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