changeset 7:06f2d0d6d107 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit aec90552d259748822d040248a9e1265759cc198
author recetox
date Tue, 01 Jul 2025 09:28:32 +0000
parents f0fe957df1cc
children
files isolib.R isolib.xml test-data/test8.msp test-data/test9.tsv
diffstat 4 files changed, 685 insertions(+), 10 deletions(-) [+]
line wrap: on
line diff
--- a/isolib.R	Thu Jun 12 09:17:20 2025 +0000
+++ b/isolib.R	Tue Jul 01 09:28:32 2025 +0000
@@ -4,7 +4,8 @@
 library(MetaboCoreUtils)
 library(readr)
 library(tidyselect)
-
+library(stringr)
+library(dplyr)
 
 isotopes <- data.frame(
     element = character(),
@@ -33,11 +34,23 @@
 parse_args <- function() {
     args <- commandArgs(trailingOnly = TRUE)
 
-    compound_table <- read_tsv(
+    compound_table_full <- read_tsv(
         file = args[1],
-        col_types = "ccd",
-        col_select = all_of(c("name", "formula")) | any_of("rt")
+        col_types = cols(
+            name = col_character(),
+            formula = col_character(),
+            rt = col_double(),
+            .default = col_guess()
+        )
     )
+
+    # Extract selected columns
+    compound_table <- compound_table_full[, intersect(c("name", "formula", "rt"), colnames(compound_table_full)), drop = FALSE]
+
+    # Extract remaining columns
+    remaining_columns <- setdiff(colnames(compound_table_full), colnames(compound_table))
+    remaining_data <- compound_table_full[, c("name", remaining_columns), drop = FALSE]
+
     # 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])
@@ -60,7 +73,8 @@
         append_isotopes = args[5],
         out_format = args[6],
         outfile = args[7],
-        rel_to = rel_to_value
+        rel_to = rel_to_value,
+        remaining_data = remaining_data
     )
     parsed
 }
@@ -176,12 +190,23 @@
     spectra
 }
 
-write_to_msp <- function(spectra, file) {
+join_remaining_data <- function(df, remaining_data) {
+    if (nrow(remaining_data) > 0) {
+        df <- df %>%
+            dplyr::mutate(base_name = stringr::str_trim(stringr::str_remove(name, "\\s*\\([^)]*\\)$")))
+        df <- dplyr::left_join(df, remaining_data, by = c("base_name" = "name"))
+        df <- df %>% dplyr::select(-base_name)
+    }
+    df
+}
+
+write_to_msp <- function(spectra, file, remaining_data) {
+    spectra <- join_remaining_data(spectra, remaining_data)
     sps <- Spectra::Spectra(dplyr::select(spectra, -isotopes))
     Spectra::export(sps, MsBackendMsp::MsBackendMsp(), file = file)
 }
 
-write_to_table <- function(spectra, file, append_isotopes) {
+write_to_table <- function(spectra, file, append_isotopes, remaining_data) {
     entries <- spectra |>
         dplyr::rowwise() |>
         dplyr::mutate(peaks = paste(unlist(mz), collapse = ";")) |>
@@ -208,6 +233,7 @@
             dplyr::rename(formula = full_formula) |>
             dplyr::relocate(formula, .after = name)
     }
+    result <- join_remaining_data(result, remaining_data)
     readr::write_tsv(result, file = file)
 }
 
@@ -222,9 +248,9 @@
     )
 
     if (args$out_format == "msp") {
-        write_to_msp(spectra, args$outfile)
+        write_to_msp(spectra, args$outfile, args$remaining_data)
     } else if (args$out_format == "tabular") {
-        write_to_table(spectra, args$outfile, args$append_isotopes)
+        write_to_table(spectra, args$outfile, args$append_isotopes, args$remaining_data)
     }
 }
 
--- a/isolib.xml	Thu Jun 12 09:17:20 2025 +0000
+++ b/isolib.xml	Tue Jul 01 09:28:32 2025 +0000
@@ -1,4 +1,4 @@
-<tool id="isolib" name="isolib" version="2.6+galaxy2" profile="21.09">
+<tool id="isolib" name="isolib" version="2.6+galaxy3" profile="23.0" license="MIT">
     <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description>
     <creator>
         <person
@@ -220,6 +220,22 @@
             </conditional>
             <output name="isotope_library" file="test8.msp"/>
         </test>
+        <!-- Test 10: Positive ionization mode with custom adducts, tabular output -->
+        <test>
+            <param name="input_file" value="edge_case.tabular"/>
+            <conditional name="ionization">
+                <param name="ionization" value="positive"/>
+                <param name="adducts" value="M+H"/>
+            </conditional>
+            <conditional name="formatting">
+                <param name="out_format" value="tabular"/>
+            </conditional>
+            <conditional name="rel_to">
+                <param name="value" value="0"/>
+                <param name="threshold" value="10"/>
+            </conditional>
+            <output name="isotope_library" file="test9.tsv" ftype="tabular"/>
+        </test>
     </tests>
     <help><![CDATA[
         This tool computes isotopic patterns for given compounds and adduct forms.
--- a/test-data/test8.msp	Thu Jun 12 09:17:20 2025 +0000
+++ b/test-data/test8.msp	Tue Jul 01 09:28:32 2025 +0000
@@ -5,6 +5,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 170.021284986
+group: QCmix+
 Num Peaks: 1
 170.021285308091 100
 
@@ -15,6 +16,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 123.080928096
+group: QCmix+
 Num Peaks: 2
 123.080928588091 100
 125.077978478091 31.9957761351637
@@ -26,6 +28,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 112.015805682
+group: QCmix+
 Num Peaks: 1
 112.015806004091 100
 
@@ -36,6 +39,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 108.045532652
+group: QCmix+
 Num Peaks: 1
 108.045533094091 100
 
@@ -46,6 +50,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 131.025131556
+group: QCmix+
 Num Peaks: 1
 131.025132008091 100
 
@@ -57,6 +62,7 @@
 ionization_mode: positive
 precursor_mz: 264.079038272
 retention_time: 1.1
+group: QCmix+
 Num Peaks: 1
 264.079038714091 100
 
@@ -68,6 +74,7 @@
 ionization_mode: positive
 precursor_mz: 261.03209571
 retention_time: 4.2
+group: QCmix+
 Num Peaks: 3
 261.032096102091 100
 263.029145992091 63.9915522703273
@@ -81,6 +88,7 @@
 ionization_mode: positive
 precursor_mz: 244.092796516
 retention_time: 0.8
+group: QCmix+
 Num Peaks: 1
 244.092796998091 100
 
@@ -92,6 +100,7 @@
 ionization_mode: positive
 precursor_mz: 261.03209571
 retention_time: 3.9
+group: QCmix+
 Num Peaks: 3
 261.032096102091 100
 263.029145992091 63.9915522703273
@@ -104,6 +113,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 187.122974448
+group: QCmix+
 Num Peaks: 2
 187.122974920091 100
 188.126329760091 12.9788739512787
@@ -116,6 +126,7 @@
 ionization_mode: positive
 precursor_mz: 232.027419388
 retention_time: 0.5
+group: QCmix+
 Num Peaks: 1
 232.027419580091 100
 
@@ -127,6 +138,7 @@
 ionization_mode: positive
 precursor_mz: 313.085268612
 retention_time: 2.3
+group: QCmix+
 Num Peaks: 2
 313.085268814091 100
 314.088623654091 14.0604467805519
@@ -138,6 +150,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 111.044055432
+group: QCmix+
 Num Peaks: 1
 111.044055884091 100
 
@@ -148,6 +161,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 261.006349596
+group: QCmix+
 Num Peaks: 1
 261.006349778091 100
 
@@ -159,6 +173,7 @@
 ionization_mode: positive
 precursor_mz: 214.029741494
 retention_time: 1.3
+group: QCmix+
 Num Peaks: 1
 214.029741546091 100
 
@@ -170,6 +185,7 @@
 ionization_mode: positive
 precursor_mz: 274.980742702
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 1
 274.980742474091 100
 
@@ -180,6 +196,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 140.03421902
+group: QCmix+
 Num Peaks: 1
 140.034219482091 100
 
@@ -191,6 +208,7 @@
 ionization_mode: positive
 precursor_mz: 182.1287881
 retention_time: 1.6
+group: QCmix+
 Num Peaks: 1
 182.128788582091 100
 
@@ -202,6 +220,7 @@
 ionization_mode: positive
 precursor_mz: 158.969784094
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 1
 158.969783866091 100
 
@@ -212,6 +231,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 128.986846172
+group: QCmix+
 Num Peaks: 3
 128.986846684091 100
 130.983896574091 63.9915522703273
@@ -225,6 +245,7 @@
 ionization_mode: positive
 precursor_mz: 152.070604528
 retention_time: 1.5
+group: QCmix+
 Num Peaks: 1
 152.070604990091 100
 
@@ -236,6 +257,7 @@
 ionization_mode: positive
 precursor_mz: 153.054620116
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 1
 153.054620568091 100
 
@@ -247,6 +269,7 @@
 ionization_mode: positive
 precursor_mz: 195.101570308
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 2
 195.101570760091 100
 196.104925600091 11.8973011220055
@@ -258,6 +281,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 241.064139244
+group: QCmix+
 Num Peaks: 2
 241.064139446091 100
 242.067494286091 10.8157282927322
@@ -270,6 +294,7 @@
 ionization_mode: positive
 precursor_mz: 215.07027018
 retention_time: 7.2
+group: QCmix+
 Num Peaks: 2
 215.070270632091 100
 216.073625472091 14.0604467805519
@@ -282,6 +307,7 @@
 ionization_mode: positive
 precursor_mz: 150.12772548
 retention_time: 5.1
+group: QCmix+
 Num Peaks: 2
 150.127725942091 100
 151.131080782091 10.8157282927322
@@ -294,6 +320,7 @@
 ionization_mode: positive
 precursor_mz: 192.138290164
 retention_time: 5.8
+group: QCmix+
 Num Peaks: 2
 192.138290626091 100
 193.141645466091 12.9788739512787
@@ -306,6 +333,7 @@
 ionization_mode: positive
 precursor_mz: 162.971196108
 retention_time: 0.8
+group: QCmix+
 Num Peaks: 3
 162.971196620091 100
 164.968246510091 63.9915522703273
@@ -319,6 +347,7 @@
 ionization_mode: positive
 precursor_mz: 215.07027018
 retention_time: 7.16
+group: QCmix+
 Num Peaks: 2
 215.070270632091 100
 216.073625472091 14.0604467805519
@@ -331,6 +360,7 @@
 ionization_mode: positive
 precursor_mz: 197.927472724
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 3
 197.927473276091 100
 199.924523166091 95.987328405491
@@ -343,6 +373,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 400.951157752
+group: QCmix+
 Num Peaks: 1
 400.951157674091 100
 
@@ -353,6 +384,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 250.870164948
+group: QCmix+
 Num Peaks: 3
 250.870167000091 51.3993104846887
 252.868120100091 100
@@ -366,6 +398,7 @@
 ionization_mode: positive
 precursor_mz: 229.122305752
 retention_time: 7.1
+group: QCmix+
 Num Peaks: 2
 229.122306204091 100
 230.125661044091 16.2235924390984
@@ -378,6 +411,7 @@
 ionization_mode: positive
 precursor_mz: 183.08044094
 retention_time: 7.2
+group: QCmix+
 Num Peaks: 2
 183.080441392091 100
 184.083796232091 14.0604467805519
@@ -390,6 +424,7 @@
 ionization_mode: positive
 precursor_mz: 428.89118767
 retention_time: 7.4
+group: QCmix+
 Num Peaks: 4
 428.891188162091 52.0902090209021
 430.888238052091 100
@@ -403,6 +438,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 207.137955816
+group: QCmix+
 Num Peaks: 2
 207.137956268091 100
 208.141311108091 14.0604467805519
@@ -415,6 +451,7 @@
 ionization_mode: positive
 precursor_mz: 334.168066068
 retention_time: 7.6
+group: QCmix+
 Num Peaks: 3
 334.168066580091 100
 335.171421420091 19.468310926918
@@ -428,6 +465,7 @@
 ionization_mode: positive
 precursor_mz: 358.976804598
 retention_time: 7.4
+group: QCmix+
 Num Peaks: 5
 358.976805000091 100
 359.980159840091 12.9788739512787
@@ -443,6 +481,7 @@
 ionization_mode: positive
 precursor_mz: 452.940897048
 retention_time: 7.24
+group: QCmix+
 Num Peaks: 4
 452.940897210091 100
 453.944252050091 12.9788739512787
@@ -456,6 +495,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 230.893251404
+group: QCmix+
 Num Peaks: 4
 230.893251976091 78.1353135313531
 232.890301866091 100
@@ -469,6 +509,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 692.58809419
+group: QCmix+
 Num Peaks: 5
 694.586052402091 31.7026694196172
 696.584005502091 77.0989657270331
@@ -484,6 +525,7 @@
 ionization_mode: positive
 precursor_mz: 279.159085184
 retention_time: 8.04
+group: QCmix+
 Num Peaks: 2
 279.159085636091 100
 280.162440476091 17.3051652683716
@@ -496,6 +538,22 @@
 ionization_mode: positive
 precursor_mz: 436.945982428
 retention_time: 7.07
+group: QCmix+
+Num Peaks: 4
+436.945982590091 100
+437.949337430091 12.9788739512787
+438.943032480091 63.9915522703273
+440.940082370091 10.2372969049151
+
+NAME: Fipronil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4N4O1Cl2F6S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 436.945982428
+retention_time: 7.07
+group: PM5+
 Num Peaks: 4
 436.945982590091 100
 437.949337430091 12.9788739512787
@@ -509,6 +567,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 500.944770632
+group: QCmix+
 Num Peaks: 1
 500.944770474091 100
 
@@ -519,6 +578,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 406.691189084
+group: QCmix+
 Num Peaks: 5
 406.691192736091 17.6125941220095
 408.689145836091 68.5324139795849
@@ -533,6 +593,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 414.980978572
+group: QCmix+
 Num Peaks: 1
 414.980978724091 100
 
@@ -544,6 +605,7 @@
 ionization_mode: positive
 precursor_mz: 288.958438504
 retention_time: 5.65
+group: QCmix+
 Num Peaks: 5
 288.958439046091 100
 289.961793886091 12.9788739512787
@@ -558,6 +620,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 464.977785012
+group: QCmix+
 Num Peaks: 1
 464.977785124091 100
 
@@ -569,6 +632,7 @@
 ionization_mode: positive
 precursor_mz: 854.338231312
 retention_time: 8
+group: QCmix+
 Num Peaks: 3
 854.338231774091 100
 855.341586614091 50.8339229758415
@@ -582,6 +646,7 @@
 ionization_mode: positive
 precursor_mz: 328.102692504
 retention_time: 3
+group: QCmix+
 Num Peaks: 2
 328.102692966091 100
 329.106047806091 15.1420196098251
@@ -594,6 +659,7 @@
 ionization_mode: positive
 precursor_mz: 235.180489324
 retention_time: 1.7
+group: QCmix+
 Num Peaks: 2
 235.180489796091 100
 236.183844636091 15.1420196098251
@@ -606,6 +672,7 @@
 ionization_mode: positive
 precursor_mz: 318.922182182
 retention_time: 6.3
+group: QCmix+
 Num Peaks: 4
 318.922182614091 78.1353135313531
 320.919232504091 100
@@ -620,6 +687,7 @@
 ionization_mode: positive
 precursor_mz: 587.286410936
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 2
 587.286411428091 100
 588.289766268091 35.6919033660164
@@ -631,6 +699,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 245.088045484
+group: QCmix+
 Num Peaks: 1
 245.088045976091 100
 
@@ -642,6 +711,7 @@
 ionization_mode: positive
 precursor_mz: 183.09888494
 retention_time: 1
+group: QCmix+
 Num Peaks: 1
 183.098885452091 100
 
@@ -652,6 +722,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 201.014488256
+group: QCmix+
 Num Peaks: 1
 201.014488568091 100
 
@@ -663,6 +734,7 @@
 ionization_mode: positive
 precursor_mz: 372.232190548
 retention_time: 7.1
+group: QCmix+
 Num Peaks: 2
 372.232191010091 100
 373.235545850091 28.1208935611038
@@ -675,6 +747,7 @@
 ionization_mode: positive
 precursor_mz: 366.111817708
 retention_time: 1.2
+group: QCmix+
 Num Peaks: 2
 366.111817920091 100
 367.115172760091 17.3051652683716
@@ -686,6 +759,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 603.101431752
+group: QCmix+
 Num Peaks: 2
 603.101431934091 100
 604.104786774091 25.9577479025574
@@ -697,6 +771,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 200.963931992
+group: QCmix+
 Num Peaks: 1
 200.963932074091 100
 
@@ -708,6 +783,7 @@
 ionization_mode: positive
 precursor_mz: 227.175403944
 retention_time: 4.2
+group: QCmix+
 Num Peaks: 2
 227.175404416091 100
 228.178759256091 12.9788739512787
@@ -720,6 +796,7 @@
 ionization_mode: positive
 precursor_mz: 297.13326436
 retention_time: 2.2
+group: QCmix+
 Num Peaks: 2
 297.133264812091 100
 298.136619652091 16.2235924390984
@@ -732,6 +809,7 @@
 ionization_mode: positive
 precursor_mz: 177.102239004
 retention_time: 1
+group: QCmix+
 Num Peaks: 2
 177.102239476091 100
 178.105594316091 10.8157282927322
@@ -744,6 +822,7 @@
 ionization_mode: positive
 precursor_mz: 193.097153624
 retention_time: 0.9
+group: QCmix+
 Num Peaks: 2
 193.097154096091 100
 194.100508936091 10.8157282927322
@@ -755,6 +834,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 405.154393728
+group: QCmix+
 Num Peaks: 2
 405.154394180091 100
 406.157749020091 22.7130294147377
@@ -767,6 +847,7 @@
 ionization_mode: positive
 precursor_mz: 722.395746188
 retention_time: 6
+group: QCmix+
 Num Peaks: 2
 722.395746650091 100
 723.399101490091 36.7734761952896
@@ -779,6 +860,7 @@
 ionization_mode: positive
 precursor_mz: 825.406919992
 retention_time: 5.6
+group: QCmix+
 Num Peaks: 3
 825.406920484091 100
 826.410275324091 49.7523501465683
@@ -791,6 +873,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 636.658149176
+group: QCmix+
 Num Peaks: 7
 638.656107528091 31.7026694196172
 640.654060628091 77.0989657270331
@@ -808,6 +891,7 @@
 ionization_mode: positive
 precursor_mz: 589.191567084
 retention_time: 7.3
+group: QCmix+
 Num Peaks: 2
 589.191567536091 100
 590.194922376091 31.3656120489235
@@ -820,6 +904,7 @@
 ionization_mode: positive
 precursor_mz: 455.178591804
 retention_time: 3.3
+group: QCmix+
 Num Peaks: 2
 455.178592336091 100
 456.181947176091 21.6314565854645
@@ -832,6 +917,7 @@
 ionization_mode: positive
 precursor_mz: 441.16294174
 retention_time: 2.6
+group: QCmix+
 Num Peaks: 2
 441.162942272091 100
 442.166297112091 20.5498837561912
@@ -843,6 +929,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 309.079120612
+group: QCmix+
 Num Peaks: 2
 309.079120794091 100
 310.082475634091 16.2235924390984
@@ -855,6 +942,7 @@
 ionization_mode: positive
 precursor_mz: 332.140495656
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 2
 332.140496118091 100
 333.143850958091 18.3867380976448
@@ -866,6 +954,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 229.101176384
+group: QCmix+
 Num Peaks: 2
 229.101176836091 100
 230.104531676091 19.468310926918
@@ -878,6 +967,7 @@
 ionization_mode: positive
 precursor_mz: 315.252985568
 retention_time: 7.7
+group: QCmix+
 Num Peaks: 2
 315.252986020091 100
 316.256340860091 19.468310926918
@@ -889,6 +979,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 253.101176384
+group: QCmix+
 Num Peaks: 2
 253.101176836091 100
 254.104531676091 21.6314565854645
@@ -900,6 +991,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 277.101176384
+group: QCmix+
 Num Peaks: 2
 277.101176836091 100
 278.104531676091 23.7946022440109
@@ -911,6 +1003,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 358.851692208
+group: QCmix+
 Num Peaks: 6
 358.851692840091 52.0902090209021
 360.848742730091 100
@@ -927,6 +1020,7 @@
 ionization_mode: positive
 precursor_mz: 391.284285696
 retention_time: 8
+group: QCmix+
 Num Peaks: 2
 391.284286148091 100
 392.287640988091 25.9577479025574
@@ -939,6 +1033,7 @@
 ionization_mode: positive
 precursor_mz: 391.284285696
 retention_time: 8.04
+group: QCmix+
 Num Peaks: 2
 391.284286148091 100
 392.287640988091 25.9577479025574
@@ -951,6 +1046,7 @@
 ionization_mode: positive
 precursor_mz: 547.399315448
 retention_time: 9.9
+group: QCmix+
 Num Peaks: 2
 547.399315900091 100
 548.402670740091 35.6919033660164
@@ -962,6 +1058,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 702.926333968
+group: QCmix+
 Num Peaks: 8
 702.926337620091 17.6125941220095
 704.924290720091 68.5324139795849
@@ -979,6 +1076,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 873.499482984
+group: PM4+
 Num Peaks: 3
 873.499483436091 100
 874.502838276091 51.9154958051147
@@ -992,6 +1090,7 @@
 ionization_mode: positive
 precursor_mz: 223.074500032
 retention_time: 4.13
+group: PM4+
 Num Peaks: 3
 223.074500554091 100
 224.077855394091 10.8157282927322
@@ -1005,6 +1104,7 @@
 ionization_mode: positive
 precursor_mz: 228.127742544
 retention_time: 5.66
+group: PM4+
 Num Peaks: 1
 228.127742776091 100
 
@@ -1016,6 +1116,7 @@
 ionization_mode: positive
 precursor_mz: 294.196473736
 retention_time: 7.97
+group: PM4+
 Num Peaks: 2
 294.196474218091 100
 295.199829058091 20.5498837561912
@@ -1028,6 +1129,7 @@
 ionization_mode: positive
 precursor_mz: 404.124096644
 retention_time: 7.51
+group: PM4+
 Num Peaks: 2
 404.124097126091 100
 405.127451966091 23.7946022440109
@@ -1040,6 +1142,7 @@
 ionization_mode: positive
 precursor_mz: 326.175069596
 retention_time: 7.6
+group: PM4+
 Num Peaks: 2
 326.175070058091 100
 327.178424898091 21.6314565854645
@@ -1052,6 +1155,7 @@
 ionization_mode: positive
 precursor_mz: 364.094626356
 retention_time: 7.68
+group: PM4+
 Num Peaks: 3
 364.094626848091 100
 365.097981688091 19.468310926918
@@ -1065,6 +1169,7 @@
 ionization_mode: positive
 precursor_mz: 343.039944364
 retention_time: 7.4
+group: PM4+
 Num Peaks: 5
 343.039944896091 100
 344.043299736091 19.468310926918
@@ -1080,6 +1185,7 @@
 ionization_mode: positive
 precursor_mz: 475.087824636
 retention_time: 7.31
+group: PM4+
 Num Peaks: 3
 475.087825078091 100
 476.091179918091 21.6314565854645
@@ -1093,6 +1199,7 @@
 ionization_mode: positive
 precursor_mz: 237.123368372
 retention_time: 4.92
+group: PM4+
 Num Peaks: 2
 237.123368844091 100
 238.126723684091 12.9788739512787
@@ -1105,6 +1212,7 @@
 ionization_mode: positive
 precursor_mz: 412.043707328
 retention_time: 7.43
+group: PM4+
 Num Peaks: 5
 412.043707810091 100
 413.047062650091 16.2235924390984
@@ -1120,6 +1228,7 @@
 ionization_mode: positive
 precursor_mz: 481.978068148
 retention_time: 7.3
+group: PM4+
 Num Peaks: 9
 481.978069510091 100
 482.981424350091 19.468310926918
@@ -1139,6 +1248,7 @@
 ionization_mode: positive
 precursor_mz: 303.019877616
 retention_time: 7.93
+group: PM4+
 Num Peaks: 4
 303.019878168091 100
 304.023233008091 15.1420196098251
@@ -1153,6 +1263,7 @@
 ionization_mode: positive
 precursor_mz: 199.08256618
 retention_time: 3.61
+group: PM4+
 Num Peaks: 1
 199.082566672091 100
 
@@ -1164,6 +1275,7 @@
 ionization_mode: positive
 precursor_mz: 226.13387348
 retention_time: 7.39
+group: PM4+
 Num Peaks: 2
 226.133873962091 100
 227.137228802091 15.1420196098251
@@ -1176,6 +1288,7 @@
 ionization_mode: positive
 precursor_mz: 167.10397032
 retention_time: 0.81
+group: PM4+
 Num Peaks: 1
 167.103970832091 100
 
@@ -1187,6 +1300,7 @@
 ionization_mode: positive
 precursor_mz: 327.170318564
 retention_time: 7.58
+group: PM4+
 Num Peaks: 2
 327.170319036091 100
 328.173673876091 20.5498837561912
@@ -1199,6 +1313,7 @@
 ionization_mode: positive
 precursor_mz: 203.113866308
 retention_time: 1.54
+group: PM4+
 Num Peaks: 1
 203.113866800091 100
 
@@ -1209,6 +1324,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 899.515133048
+group: PM4+
 Num Peaks: 3
 899.515133500091 100
 900.518488340091 54.0786414636612
@@ -1221,6 +1337,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 900.510382016
+group: PM4+
 Num Peaks: 3
 900.510382478091 100
 901.513737318091 52.997068634388
@@ -1233,6 +1350,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 375.133933056
+group: PM4+
 Num Peaks: 2
 375.133933528091 100
 376.137288368091 23.7946022440109
@@ -1245,6 +1363,7 @@
 ionization_mode: positive
 precursor_mz: 307.180489324
 retention_time: 9.68
+group: PM4+
 Num Peaks: 2
 307.180489796091 100
 308.183844636091 21.6314565854645
@@ -1257,6 +1376,7 @@
 ionization_mode: positive
 precursor_mz: 302.070910144
 retention_time: 7.28
+group: PM4+
 Num Peaks: 4
 302.070910666091 100
 303.074265506091 15.1420196098251
@@ -1271,6 +1391,7 @@
 ionization_mode: positive
 precursor_mz: 422.207432344
 retention_time: 8.51
+group: PM4+
 Num Peaks: 2
 422.207432826091 100
 423.210787666091 25.9577479025574
@@ -1283,6 +1404,7 @@
 ionization_mode: positive
 precursor_mz: 230.053572472
 retention_time: 1.75
+group: PM4+
 Num Peaks: 1
 230.053572894091 100
 
@@ -1293,6 +1415,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 464.958655288
+group: PM4+
 Num Peaks: 4
 464.958655720091 100
 465.962010560091 14.0604467805519
@@ -1307,6 +1430,7 @@
 ionization_mode: positive
 precursor_mz: 249.047009872
 retention_time: 7.07
+group: PM4+
 Num Peaks: 2
 249.047010304091 100
 250.050365144091 12.9788739512787
@@ -1319,6 +1443,7 @@
 ionization_mode: positive
 precursor_mz: 459.086601512
 retention_time: 7.62
+group: PM4+
 Num Peaks: 3
 459.086602014091 100
 460.089956854091 22.7130294147377
@@ -1332,6 +1457,7 @@
 ionization_mode: positive
 precursor_mz: 324.120589412
 retention_time: 7.01
+group: PM4+
 Num Peaks: 2
 324.120589814091 100
 325.123944654091 18.3867380976448
@@ -1344,6 +1470,7 @@
 ionization_mode: positive
 precursor_mz: 302.138684088
 retention_time: 7.04
+group: PM4+
 Num Peaks: 2
 302.138684550091 100
 303.142039390091 18.3867380976448
@@ -1356,6 +1483,7 @@
 ionization_mode: positive
 precursor_mz: 331.120781528
 retention_time: 7.09
+group: PM4+
 Num Peaks: 3
 331.120782030091 100
 332.124136870091 19.468310926918
@@ -1369,6 +1497,7 @@
 ionization_mode: positive
 precursor_mz: 297.055594428
 retention_time: 5.14
+group: PM4+
 Num Peaks: 4
 297.055594960091 100
 298.058949800091 15.1420196098251
@@ -1383,6 +1512,7 @@
 ionization_mode: positive
 precursor_mz: 256.05957824
 retention_time: 3.88
+group: PM4+
 Num Peaks: 2
 256.059578772091 100
 258.056628662091 31.9957761351637
@@ -1394,6 +1524,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 875.515133048
+group: PM4+
 Num Peaks: 3
 875.515133500091 100
 876.518488340091 51.9154958051147
@@ -1407,6 +1538,7 @@
 ionization_mode: positive
 precursor_mz: 314.138684088
 retention_time: 7.6
+group: PM4+
 Num Peaks: 2
 314.138684550091 100
 315.142039390091 19.468310926918
@@ -1419,6 +1551,7 @@
 ionization_mode: positive
 precursor_mz: 412.131011864
 retention_time: 7.54
+group: PM4+
 Num Peaks: 3
 412.131012356091 100
 413.134367196091 24.8761750732841
@@ -1432,6 +1565,7 @@
 ionization_mode: positive
 precursor_mz: 224.118223416
 retention_time: 7.5
+group: PM4+
 Num Peaks: 2
 224.118223898091 100
 225.121578738091 15.1420196098251
@@ -1444,6 +1578,7 @@
 ionization_mode: positive
 precursor_mz: 270.148854848
 retention_time: 7.26
+group: PM4+
 Num Peaks: 2
 270.148855310091 100
 271.152210150091 18.3867380976448
@@ -1456,6 +1591,7 @@
 ionization_mode: positive
 precursor_mz: 507.125021072
 retention_time: 7.64
+group: PM4+
 Num Peaks: 2
 507.125021444091 100
 508.128376284091 25.9577479025574
@@ -1468,6 +1604,7 @@
 ionization_mode: positive
 precursor_mz: 280.154334152
 retention_time: 6.64
+group: PM4+
 Num Peaks: 2
 280.154334614091 100
 281.157689454091 16.2235924390984
@@ -1480,6 +1617,7 @@
 ionization_mode: positive
 precursor_mz: 369.217268756
 retention_time: 7.21
+group: PM4+
 Num Peaks: 2
 369.217269228091 100
 370.220624068091 23.7946022440109
@@ -1492,6 +1630,7 @@
 ionization_mode: positive
 precursor_mz: 640.384393656
 retention_time: 8.67
+group: PM4+
 Num Peaks: 2
 640.384394118091 100
 641.387748958091 40.0181946831093
@@ -1504,6 +1643,7 @@
 ionization_mode: positive
 precursor_mz: 289.121450224
 retention_time: 7.08
+group: PM4+
 Num Peaks: 3
 289.121450746091 100
 290.124805586091 16.2235924390984
@@ -1517,6 +1657,7 @@
 ionization_mode: positive
 precursor_mz: 271.0956294
 retention_time: 1.69
+group: PM4+
 Num Peaks: 3
 271.095629922091 100
 272.098984762091 11.8973011220055
@@ -1530,6 +1671,7 @@
 ionization_mode: positive
 precursor_mz: 279.133933056
 retention_time: 5.4
+group: PM4+
 Num Peaks: 2
 279.133933528091 100
 280.137288368091 15.1420196098251
@@ -1542,6 +1684,7 @@
 ionization_mode: positive
 precursor_mz: 368.110418652
 retention_time: 7.33
+group: PM4+
 Num Peaks: 2
 368.110419054091 100
 369.113773894091 19.468310926918
@@ -1553,6 +1696,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 339.21660006
+group: PM4+
 Num Peaks: 2
 339.216600512091 100
 340.219955352091 20.5498837561912
@@ -1565,6 +1709,7 @@
 ionization_mode: positive
 precursor_mz: 376.038085792
 retention_time: 7.67
+group: PM4+
 Num Peaks: 5
 376.038086364091 100
 377.041441204091 16.2235924390984
@@ -1580,6 +1725,7 @@
 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
+group: PM4+
 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1592,6 +1738,7 @@
 ionization_mode: positive
 precursor_mz: 218.103635972
 retention_time: 1.47
+group: PM4+
 Num Peaks: 2
 218.103636474091 100
 219.106991314091 10.8157282927322
@@ -1604,6 +1751,7 @@
 ionization_mode: positive
 precursor_mz: 218.11755472
 retention_time: 5.83
+group: PM4+
 Num Peaks: 2
 218.117555182091 100
 219.120910022091 14.0604467805519
@@ -1616,6 +1764,7 @@
 ionization_mode: positive
 precursor_mz: 200.118223416
 retention_time: 6.88
+group: PM4+
 Num Peaks: 2
 200.118223898091 100
 201.121578738091 12.9788739512787
@@ -1628,6 +1777,7 @@
 ionization_mode: positive
 precursor_mz: 322.143769468
 retention_time: 8.01
+group: PM4+
 Num Peaks: 2
 322.143769930091 100
 323.147124770091 21.6314565854645
@@ -1640,6 +1790,7 @@
 ionization_mode: positive
 precursor_mz: 308.003973456
 retention_time: 8.34
+group: PM4+
 Num Peaks: 5
 308.003973958091 100
 309.007328798091 16.2235924390984
@@ -1655,6 +1806,7 @@
 ionization_mode: positive
 precursor_mz: 395.148914424
 retention_time: 8.44
+group: PM4+
 Num Peaks: 2
 395.148914876091 100
 396.152269716091 24.8761750732841
@@ -1667,6 +1819,7 @@
 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
+group: PM4+
 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1679,6 +1832,7 @@
 ionization_mode: positive
 precursor_mz: 298.27405536
 retention_time: 5.76
+group: PM4+
 Num Peaks: 2
 298.274055822091 100
 299.277410662091 19.468310926918
@@ -1691,6 +1845,7 @@
 ionization_mode: positive
 precursor_mz: 353.222354136
 retention_time: 7.29
+group: PM4+
 Num Peaks: 2
 353.222354608091 100
 354.225709448091 23.7946022440109
@@ -1703,6 +1858,7 @@
 ionization_mode: positive
 precursor_mz: 334.168066068
 retention_time: 7.71
+group: PM4+
 Num Peaks: 3
 334.168066580091 100
 335.171421420091 19.468310926918
@@ -1716,6 +1872,7 @@
 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
+group: PM4+
 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1728,6 +1885,7 @@
 ionization_mode: positive
 precursor_mz: 294.100380432
 retention_time: 7.19
+group: PM4+
 Num Peaks: 3
 294.100380944091 100
 295.103735784091 15.1420196098251
@@ -1741,6 +1899,7 @@
 ionization_mode: positive
 precursor_mz: 409.136967748
 retention_time: 7.58
+group: PM4+
 Num Peaks: 2
 409.136968160091 100
 410.140323000091 21.6314565854645
@@ -1753,6 +1912,7 @@
 ionization_mode: positive
 precursor_mz: 336.031937792
 retention_time: 7.57
+group: PM4+
 Num Peaks: 5
 336.031938344091 100
 337.035293184091 15.1420196098251
@@ -1768,6 +1928,7 @@
 ionization_mode: positive
 precursor_mz: 210.999430812
 retention_time: 7.84
+group: PM5+
 Num Peaks: 1
 210.999430744091 100
 
@@ -1779,6 +1940,7 @@
 ionization_mode: positive
 precursor_mz: 317.164187628
 retention_time: 7.1
+group: PM5+
 Num Peaks: 2
 317.164187850091 100
 318.167542690091 14.0604467805519
@@ -1791,6 +1953,7 @@
 ionization_mode: positive
 precursor_mz: 306.163459356
 retention_time: 7.55
+group: PM5+
 Num Peaks: 2
 306.163459568091 100
 307.166814408091 17.3051652683716
@@ -1803,6 +1966,7 @@
 ionization_mode: positive
 precursor_mz: 236.073975656
 retention_time: 6.69
+group: PM5+
 Num Peaks: 2
 236.073975848091 100
 237.077330688091 12.9788739512787
@@ -1815,6 +1979,7 @@
 ionization_mode: positive
 precursor_mz: 360.139468372
 retention_time: 7.81
+group: PM5+
 Num Peaks: 3
 360.139468594091 100
 361.142823434091 18.3867380976448
@@ -1828,6 +1993,7 @@
 ionization_mode: positive
 precursor_mz: 250.015999176
 retention_time: 3.5
+group: PM5+
 Num Peaks: 2
 250.015999438091 100
 252.013049328091 31.9957761351637
@@ -1840,6 +2006,7 @@
 ionization_mode: positive
 precursor_mz: 325.052050336
 retention_time: 7.4
+group: PM5+
 Num Peaks: 3
 325.052050588091 100
 326.055405428091 14.0604467805519
@@ -1853,6 +2020,7 @@
 ionization_mode: positive
 precursor_mz: 396.989897928
 retention_time: 6.87
+group: PM5+
 Num Peaks: 4
 396.989898150091 100
 397.993252990091 14.0604467805519
@@ -1867,6 +2035,7 @@
 ionization_mode: positive
 precursor_mz: 287.094770676
 retention_time: 6.95
+group: PM5+
 Num Peaks: 2
 287.094770858091 100
 288.098125698091 14.0604467805519
@@ -1879,6 +2048,7 @@
 ionization_mode: positive
 precursor_mz: 312.116509164
 retention_time: 7.28
+group: PM5+
 Num Peaks: 2
 312.116509376091 100
 313.119864216091 18.3867380976448
@@ -1891,6 +2061,22 @@
 ionization_mode: positive
 precursor_mz: 436.945982428
 retention_time: 7.08
+group: QCmix+
+Num Peaks: 4
+436.945982590091 100
+437.949337430091 12.9788739512787
+438.943032480091 63.9915522703273
+440.940082370091 10.2372969049151
+
+NAME: Fipronil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4N4O1Cl2F6S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 436.945982428
+retention_time: 7.08
+group: PM5+
 Num Peaks: 4
 436.945982590091 100
 437.949337430091 12.9788739512787
@@ -1905,6 +2091,7 @@
 ionization_mode: positive
 precursor_mz: 683.030599724
 retention_time: 7.31
+group: PM5+
 Num Peaks: 2
 683.030599786091 100
 684.033954626091 24.8761750732841
@@ -1917,6 +2104,7 @@
 ionization_mode: positive
 precursor_mz: 364.073736536
 retention_time: 7.14
+group: PM5+
 Num Peaks: 2
 364.073736668091 100
 365.077091508091 15.1420196098251
@@ -1929,6 +2117,7 @@
 ionization_mode: positive
 precursor_mz: 353.108502592
 retention_time: 8.01
+group: PM5+
 Num Peaks: 3
 353.108502824091 100
 354.111857664091 18.3867380976448
@@ -1942,6 +2131,7 @@
 ionization_mode: positive
 precursor_mz: 299.084874688
 retention_time: 7.73
+group: PM5+
 Num Peaks: 2
 299.084874890091 100
 300.088229730091 17.3051652683716
@@ -1953,6 +2143,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 340.048548756
+group: PM5+
 Num Peaks: 2
 340.048548948091 100
 341.051903788091 15.1420196098251
@@ -1965,6 +2156,7 @@
 ionization_mode: positive
 precursor_mz: 272.153957292
 retention_time: 6.34
+group: PM5+
 Num Peaks: 2
 272.153957524091 100
 273.157312364091 11.8973011220055
@@ -1977,6 +2169,7 @@
 ionization_mode: positive
 precursor_mz: 215.096108068
 retention_time: 5.56
+group: PM5+
 Num Peaks: 1
 215.096108290091 100
 
@@ -1988,6 +2181,7 @@
 ionization_mode: positive
 precursor_mz: 242.143392608
 retention_time: 6.31
+group: PM5+
 Num Peaks: 2
 242.143392840091 100
 243.146747680091 10.8157282927322
@@ -2000,6 +2194,7 @@
 ionization_mode: positive
 precursor_mz: 351.162456312
 retention_time: 7.69
+group: PM5+
 Num Peaks: 2
 351.162456494091 100
 352.165811334091 20.5498837561912
@@ -2011,6 +2206,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 344.03856446
+group: PM5+
 Num Peaks: 4
 344.038564732091 100
 345.041919572091 15.1420196098251
@@ -2025,6 +2221,7 @@
 ionization_mode: positive
 precursor_mz: 365.1448881
 retention_time: 8.08
+group: PM5+
 Num Peaks: 3
 365.144888332091 100
 366.148243172091 20.5498837561912
@@ -2038,6 +2235,7 @@
 ionization_mode: positive
 precursor_mz: 214.11209248
 retention_time: 4.97
+group: PM5+
 Num Peaks: 1
 214.112092712091 100
 
@@ -2049,6 +2247,7 @@
 ionization_mode: positive
 precursor_mz: 386.98914898
 retention_time: 5.92
+group: PM5+
 Num Peaks: 4
 386.989149222091 100
 387.992504062091 11.8973011220055
@@ -2063,6 +2262,7 @@
 ionization_mode: positive
 precursor_mz: 242.143392608
 retention_time: 6.31
+group: PM5+
 Num Peaks: 2
 242.143392840091 100
 243.146747680091 10.8157282927322
@@ -2075,6 +2275,7 @@
 ionization_mode: positive
 precursor_mz: 202.043344224
 retention_time: 3.3
+group: PM5+
 Num Peaks: 2
 202.043344436091 100
 203.046699276091 10.8157282927322
@@ -2087,6 +2288,7 @@
 ionization_mode: positive
 precursor_mz: 253.030920968
 retention_time: 5.32
+group: PM5+
 Num Peaks: 3
 253.030921220091 100
 254.034276060091 10.8157282927322
@@ -2100,6 +2302,7 @@
 ionization_mode: positive
 precursor_mz: 292.02656386
 retention_time: 2.88
+group: PM5+
 Num Peaks: 2
 292.026564122091 100
 294.023614012091 31.9957761351637
@@ -2111,6 +2314,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 219.116174816
+group: PM5+
 Num Peaks: 1
 219.116175018091 100
 
@@ -2121,6 +2325,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 190.043344224
+group: PM5+
 Num Peaks: 1
 190.043344436091 100
 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test9.tsv	Tue Jul 01 09:28:32 2025 +0000
@@ -0,0 +1,428 @@
+name	adduct	formula	charge	ionization_mode	precursor_mz	msLevel	rt	mz	isotopes	group
+Glyphosate (M+H)	[M+H]+	C3H8N1O5P1	1	positive	170.02128498599998	1	NA	170.021285308091		QCmix+
+Chlormequat chloride (M+H)	[M+H]+	C5H13N1Cl1	1	positive	123.080928096	1	NA	123.080928588091	37Cl:0	QCmix+
+Chlormequat chloride (M+H)	[M+H]+	C5H13N1Cl1	1	positive	123.080928096	1	NA	125.077978478091	37Cl:1	QCmix+
+(Aminomethyl)phosphonic acid (M+H)	[M+H]+	C1H6N1O3P1	1	positive	112.01580568199999	1	NA	112.015806004091		QCmix+
+alpha-Fluoro-beta-alanine (M+H)	[M+H]+	C3H6N1O2F1	1	positive	108.045532652	1	NA	108.045533094091		QCmix+
+5-fluorouracil (M+H)	[M+H]+	C4H3N2O2F1	1	positive	131.025131556	1	NA	131.025132008091		QCmix+
+Gemcitabine (M+H)	[M+H]+	C9H11N3O4F2	1	positive	264.079038272	1	1.1	264.079038714091		QCmix+
+Cyclophosphamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	4.2	261.032096102091	37Cl:0	QCmix+
+Cyclophosphamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	4.2	263.029145992091	37Cl:1	QCmix+
+Cyclophosphamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	4.2	265.026195882091	37Cl:2	QCmix+
+Cytarabine (M+H)	[M+H]+	C9H13N3O5	1	positive	244.092796516	1	0.8	244.092796998091		QCmix+
+Ifosfamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	3.9	261.032096102091	37Cl:0	QCmix+
+Ifosfamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	3.9	263.029145992091	37Cl:1	QCmix+
+Ifosfamide (M+H)	[M+H]+	C7H15N2O2Cl2P1	1	positive	261.03209570999996	1	3.9	265.026195882091	37Cl:2	QCmix+
+Paraquat dichloride (M+H)	[M+H]+	C12H14N2	1	positive	187.12297444799998	1	NA	187.122974920091	13C:0	QCmix+
+Paraquat dichloride (M+H)	[M+H]+	C12H14N2	1	positive	187.12297444799998	1	NA	188.126329760091	13C:1	QCmix+
+Acetaminophen sulfate (M+H)	[M+H]+	C8H9N1O5S1	1	positive	232.027419388	1	0.5	232.027419580091		QCmix+
+Acetaminophen mercapturate (M+H)	[M+H]+	C13H16N2O5S1	1	positive	313.085268612	1	2.3	313.085268814091	13C:0	QCmix+
+Acetaminophen mercapturate (M+H)	[M+H]+	C13H16N2O5S1	1	positive	313.085268612	1	2.3	314.088623654091	13C:1	QCmix+
+Resorcinol (M+H)	[M+H]+	C6H6O2	1	positive	111.04405543200001	1	NA	111.044055884091		QCmix+
+Caffeic acid 3-O-sulfate (M+H)	[M+H]+	C9H8O7S1	1	positive	261.006349596	1	NA	261.006349778091		QCmix+
+Omethoate (M+H)	[M+H]+	C5H12N1O4P1S1	1	positive	214.02974149399998	1	1.3	214.029741546091		QCmix+
+Malathion dicarboxylic Acid (M+H)	[M+H]+	C6H11O6P1S2	1	positive	274.980742702	1	4.3	274.980742474091		QCmix+
+4-Nitrophenol (M+H)	[M+H]+	C6H5N1O3	1	positive	140.03421902	1	NA	140.034219482091		QCmix+
+2-(diethylamino)-6-methylpyrimidin-4-ol (M+H)	[M+H]+	C9H15N3O1	1	positive	182.12878809999998	1	1.6	182.128788582091		QCmix+
+O,O-Dimethyldithiophosphate (M+H)	[M+H]+	C2H7O2P1S2	1	positive	158.96978409399998	1	4.3	158.969783866091		QCmix+
+1,3-Dichloro-2-propanol (M+H)	[M+H]+	C3H6O1Cl2	1	positive	128.98684617199999	1	NA	128.986846684091	37Cl:0	QCmix+
+1,3-Dichloro-2-propanol (M+H)	[M+H]+	C3H6O1Cl2	1	positive	128.98684617199999	1	NA	130.983896574091	37Cl:1	QCmix+
+1,3-Dichloro-2-propanol (M+H)	[M+H]+	C3H6O1Cl2	1	positive	128.98684617199999	1	NA	132.980946464091	37Cl:2	QCmix+
+Acetaminophen (M+H)	[M+H]+	C8H9N1O2	1	positive	152.070604528	1	1.5	152.070604990091		QCmix+
+Methylparaben (M+H)	[M+H]+	C8H8O3	1	positive	153.054620116	1	6.8	153.054620568091		QCmix+
+Butylparaben (M+H)	[M+H]+	C11H14O3	1	positive	195.101570308	1	6.8	195.101570760091	13C:0	QCmix+
+Butylparaben (M+H)	[M+H]+	C11H14O3	1	positive	195.101570308	1	6.8	196.104925600091	13C:1	QCmix+
+Bentazone (M+H)	[M+H]+	C10H12N2O3S1	1	positive	241.064139244	1	NA	241.064139446091	13C:0	QCmix+
+Bentazone (M+H)	[M+H]+	C10H12N2O3S1	1	positive	241.064139244	1	NA	242.067494286091	13C:1	QCmix+
+2,4-Dihydroxybenzophenone (M+H)	[M+H]+	C13H10O3	1	positive	215.07027018	1	7.2	215.070270632091	13C:0	QCmix+
+2,4-Dihydroxybenzophenone (M+H)	[M+H]+	C13H10O3	1	positive	215.07027018	1	7.2	216.073625472091	13C:1	QCmix+
+2,6-Diethylaniline (M+H)	[M+H]+	C10H15N1	1	positive	150.12772547999998	1	5.1	150.127725942091	13C:0	QCmix+
+2,6-Diethylaniline (M+H)	[M+H]+	C10H15N1	1	positive	150.12772547999998	1	5.1	151.131080782091	13C:1	QCmix+
+DEET (M+H)	[M+H]+	C12H17N1O1	1	positive	192.13829016399998	1	5.8	192.138290626091	13C:0	QCmix+
+DEET (M+H)	[M+H]+	C12H17N1O1	1	positive	192.13829016399998	1	5.8	193.141645466091	13C:1	QCmix+
+2,4-Dichlorophenol (M+H)	[M+H]+	C6H4O1Cl2	1	positive	162.971196108	1	0.8	162.971196620091	37Cl:0	QCmix+
+2,4-Dichlorophenol (M+H)	[M+H]+	C6H4O1Cl2	1	positive	162.971196108	1	0.8	164.968246510091	37Cl:1	QCmix+
+2,4-Dichlorophenol (M+H)	[M+H]+	C6H4O1Cl2	1	positive	162.971196108	1	0.8	166.965296400091	37Cl:2	QCmix+
+3-Phenoxybenzoic acid (M+H)	[M+H]+	C13H10O3	1	positive	215.07027018	1	7.16	215.070270632091	13C:0	QCmix+
+3-Phenoxybenzoic acid (M+H)	[M+H]+	C13H10O3	1	positive	215.07027018	1	7.16	216.073625472091	13C:1	QCmix+
+3,5,6-Trichloro-2-pyridinol (M+H)	[M+H]+	C5H2N1O1Cl3	1	positive	197.92747272399998	1	6.8	197.927473276091	37Cl:0	QCmix+
+3,5,6-Trichloro-2-pyridinol (M+H)	[M+H]+	C5H2N1O1Cl3	1	positive	197.92747272399998	1	6.8	199.924523166091	37Cl:1	QCmix+
+3,5,6-Trichloro-2-pyridinol (M+H)	[M+H]+	C5H2N1O1Cl3	1	positive	197.92747272399998	1	6.8	201.921573056091	37Cl:2	QCmix+
+Perfluorohexanesulfonic acid (M+H)	[M+H]+	C6H1O3F13S1	1	positive	400.951157752	1	NA	400.951157674091		QCmix+
+2,4-Dibromophenol (M+H)	[M+H]+	C6H4O1Br2	1	positive	250.870164948	1	NA	250.870167000091	81Br:0	QCmix+
+2,4-Dibromophenol (M+H)	[M+H]+	C6H4O1Br2	1	positive	250.870164948	1	NA	252.868120100091	81Br:1	QCmix+
+2,4-Dibromophenol (M+H)	[M+H]+	C6H4O1Br2	1	positive	250.870164948	1	NA	254.866073200091	81Br:2	QCmix+
+Bisphenol A (M+H)	[M+H]+	C15H16O2	1	positive	229.122305752	1	7.1	229.122306204091	13C:0	QCmix+
+Bisphenol A (M+H)	[M+H]+	C15H16O2	1	positive	229.122305752	1	7.1	230.125661044091	13C:1	QCmix+
+Benzophenone (M+H)	[M+H]+	C13H10O1	1	positive	183.08044094	1	7.2	183.080441392091	13C:0	QCmix+
+Benzophenone (M+H)	[M+H]+	C13H10O1	1	positive	183.08044094	1	7.2	184.083796232091	13C:1	QCmix+
+Tris(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C9H15O4Cl6P1	1	positive	428.89118766999997	1	7.4	428.891188162091	37Cl:0	QCmix+
+Tris(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C9H15O4Cl6P1	1	positive	428.89118766999997	1	7.4	430.888238052091	37Cl:1	QCmix+
+Tris(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C9H15O4Cl6P1	1	positive	428.89118766999997	1	7.4	432.885287942091	37Cl:2	QCmix+
+Tris(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C9H15O4Cl6P1	1	positive	428.89118766999997	1	7.4	434.882337832091	37Cl:3	QCmix+
+Ibuprofen (M+H)	[M+H]+	C13H18O2	1	positive	207.137955816	1	NA	207.137956268091	13C:0	QCmix+
+Ibuprofen (M+H)	[M+H]+	C13H18O2	1	positive	207.137955816	1	NA	208.141311108091	13C:1	QCmix+
+Ipconazole (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.6	334.168066580091	13C:0, 37Cl:0	QCmix+
+Ipconazole (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.6	335.171421420091	13C:1, 37Cl:0	QCmix+
+Ipconazole (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.6	336.165116470091	13C:0, 37Cl:1	QCmix+
+Chlorfenvinphos (M+H)	[M+H]+	C12H14O4Cl3P1	1	positive	358.976804598	1	7.4	358.976805000091	13C:0, 37Cl:0	QCmix+
+Chlorfenvinphos (M+H)	[M+H]+	C12H14O4Cl3P1	1	positive	358.976804598	1	7.4	359.980159840091	13C:1, 37Cl:0	QCmix+
+Chlorfenvinphos (M+H)	[M+H]+	C12H14O4Cl3P1	1	positive	358.976804598	1	7.4	360.973854890091	13C:0, 37Cl:1	QCmix+
+Chlorfenvinphos (M+H)	[M+H]+	C12H14O4Cl3P1	1	positive	358.976804598	1	7.4	361.977209730091	13C:1, 37Cl:1	QCmix+
+Chlorfenvinphos (M+H)	[M+H]+	C12H14O4Cl3P1	1	positive	358.976804598	1	7.4	362.970904780091	13C:0, 37Cl:2	QCmix+
+Fipronil sulfone (M+H)	[M+H]+	C12H4N4O2Cl2F6S1	1	positive	452.940897048	1	7.24	452.940897210091	13C:0, 37Cl:0	QCmix+
+Fipronil sulfone (M+H)	[M+H]+	C12H4N4O2Cl2F6S1	1	positive	452.940897048	1	7.24	453.944252050091	13C:1, 37Cl:0	QCmix+
+Fipronil sulfone (M+H)	[M+H]+	C12H4N4O2Cl2F6S1	1	positive	452.940897048	1	7.24	454.937947100091	13C:0, 37Cl:1	QCmix+
+Fipronil sulfone (M+H)	[M+H]+	C12H4N4O2Cl2F6S1	1	positive	452.940897048	1	7.24	456.934996990091	13C:0, 37Cl:2	QCmix+
+2,3,4,5-Tetrachlorophenol (M+H)	[M+H]+	C6H2O1Cl4	1	positive	230.89325140399998	1	NA	230.893251976091	37Cl:0	QCmix+
+2,3,4,5-Tetrachlorophenol (M+H)	[M+H]+	C6H2O1Cl4	1	positive	230.89325140399998	1	NA	232.890301866091	37Cl:1	QCmix+
+2,3,4,5-Tetrachlorophenol (M+H)	[M+H]+	C6H2O1Cl4	1	positive	230.89325140399998	1	NA	234.887351756091	37Cl:2	QCmix+
+2,3,4,5-Tetrachlorophenol (M+H)	[M+H]+	C6H2O1Cl4	1	positive	230.89325140399998	1	NA	236.884401646091	37Cl:3	QCmix+
+Tris(2,3-dibromopropyl) phosphate (M+H)	[M+H]+	C9H15O4Br6P1	1	positive	692.5880941900001	1	NA	694.586052402091	81Br:1	QCmix+
+Tris(2,3-dibromopropyl) phosphate (M+H)	[M+H]+	C9H15O4Br6P1	1	positive	692.5880941900001	1	NA	696.584005502091	81Br:2	QCmix+
+Tris(2,3-dibromopropyl) phosphate (M+H)	[M+H]+	C9H15O4Br6P1	1	positive	692.5880941900001	1	NA	698.581958602091	81Br:3	QCmix+
+Tris(2,3-dibromopropyl) phosphate (M+H)	[M+H]+	C9H15O4Br6P1	1	positive	692.5880941900001	1	NA	700.579911702091	81Br:4	QCmix+
+Tris(2,3-dibromopropyl) phosphate (M+H)	[M+H]+	C9H15O4Br6P1	1	positive	692.5880941900001	1	NA	702.577864802091	81Br:5	QCmix+
+Mono-2-ethylhexyl phthalate (M+H)	[M+H]+	C16H22O4	1	positive	279.159085184	1	8.04	279.159085636091	13C:0	QCmix+
+Mono-2-ethylhexyl phthalate (M+H)	[M+H]+	C16H22O4	1	positive	279.159085184	1	8.04	280.162440476091	13C:1	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	436.945982590091	13C:0, 37Cl:0	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	436.945982590091	13C:0, 37Cl:0	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	437.949337430091	13C:1, 37Cl:0	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	437.949337430091	13C:1, 37Cl:0	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	438.943032480091	13C:0, 37Cl:1	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	438.943032480091	13C:0, 37Cl:1	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	440.940082370091	13C:0, 37Cl:2	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.07	440.940082370091	13C:0, 37Cl:2	PM5+
+Perfluorooctanesulfonic acid (M+H)	[M+H]+	C8H1O3F17S1	1	positive	500.944770632	1	NA	500.944770474091		QCmix+
+2,3,4,5-Tetrabromophenol (M+H)	[M+H]+	C6H2O1Br4	1	positive	406.691189084	1	NA	406.691192736091	81Br:0	QCmix+
+2,3,4,5-Tetrabromophenol (M+H)	[M+H]+	C6H2O1Br4	1	positive	406.691189084	1	NA	408.689145836091	81Br:1	QCmix+
+2,3,4,5-Tetrabromophenol (M+H)	[M+H]+	C6H2O1Br4	1	positive	406.691189084	1	NA	410.687098936091	81Br:2	QCmix+
+2,3,4,5-Tetrabromophenol (M+H)	[M+H]+	C6H2O1Br4	1	positive	406.691189084	1	NA	412.685052036091	81Br:3	QCmix+
+2,3,4,5-Tetrabromophenol (M+H)	[M+H]+	C6H2O1Br4	1	positive	406.691189084	1	NA	414.683005136091	81Br:4	QCmix+
+Perfluorooctanoic acid (M+H)	[M+H]+	C8H1O2F15	1	positive	414.98097857199997	1	NA	414.980978724091		QCmix+
+Triclosan (M+H)	[M+H]+	C12H7O2Cl3	1	positive	288.95843850399996	1	5.65	288.958439046091	13C:0, 37Cl:0	QCmix+
+Triclosan (M+H)	[M+H]+	C12H7O2Cl3	1	positive	288.95843850399996	1	5.65	289.961793886091	13C:1, 37Cl:0	QCmix+
+Triclosan (M+H)	[M+H]+	C12H7O2Cl3	1	positive	288.95843850399996	1	5.65	290.955488936091	13C:0, 37Cl:1	QCmix+
+Triclosan (M+H)	[M+H]+	C12H7O2Cl3	1	positive	288.95843850399996	1	5.65	291.958843776091	13C:1, 37Cl:1	QCmix+
+Triclosan (M+H)	[M+H]+	C12H7O2Cl3	1	positive	288.95843850399996	1	5.65	292.952538826091	13C:0, 37Cl:2	QCmix+
+Perfluorononanoic acid (M+H)	[M+H]+	C9H1O2F17	1	positive	464.97778501199997	1	NA	464.977785124091		QCmix+
+Paclitaxel (M+H)	[M+H]+	C47H51N1O14	1	positive	854.3382313120001	1	8	854.338231774091	13C:0	QCmix+
+Paclitaxel (M+H)	[M+H]+	C47H51N1O14	1	positive	854.3382313120001	1	8	855.341586614091	13C:1	QCmix+
+Paclitaxel (M+H)	[M+H]+	C47H51N1O14	1	positive	854.3382313120001	1	8	856.344941454091	13C:2	QCmix+
+Acetaminophen glucuronide (M+H)	[M+H]+	C14H17N1O8	1	positive	328.102692504	1	3	328.102692966091	13C:0	QCmix+
+Acetaminophen glucuronide (M+H)	[M+H]+	C14H17N1O8	1	positive	328.102692504	1	3	329.106047806091	13C:1	QCmix+
+Lidocaine (M+H)	[M+H]+	C14H22N2O1	1	positive	235.18048932399998	1	1.7	235.180489796091	13C:0	QCmix+
+Lidocaine (M+H)	[M+H]+	C14H22N2O1	1	positive	235.18048932399998	1	1.7	236.183844636091	13C:1	QCmix+
+Bis(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C6H11O4Cl4P1	1	positive	318.922182182	1	6.3	318.922182614091	37Cl:0	QCmix+
+Bis(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C6H11O4Cl4P1	1	positive	318.922182182	1	6.3	320.919232504091	37Cl:1	QCmix+
+Bis(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C6H11O4Cl4P1	1	positive	318.922182182	1	6.3	322.916282394091	37Cl:2	QCmix+
+Bis(1,3-dichloro-2-propyl) phosphate (M+H)	[M+H]+	C6H11O4Cl4P1	1	positive	318.922182182	1	6.3	324.913332284091	37Cl:3	QCmix+
+Irinotecan Hydrochloride Trihydrate (M+H)	[M+H]+	C33H38N4O6	1	positive	587.286410936	1	6.8	587.286411428091	13C:0	QCmix+
+Irinotecan Hydrochloride Trihydrate (M+H)	[M+H]+	C33H38N4O6	1	positive	587.286410936	1	6.8	588.289766268091	13C:1	QCmix+
+5-Azacytidine (M+H)	[M+H]+	C8H12N4O5	1	positive	245.088045484	1	NA	245.088045976091		QCmix+
+Dacarbazine (M+H)	[M+H]+	C6H10N6O1	1	positive	183.09888494	1	1	183.098885452091		QCmix+
+1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane (M+H)	[M+H]+	C4H3O1F7	1	positive	201.014488256	1	NA	201.014488568091		QCmix+
+Tamoxifen Citrate (M+H)	[M+H]+	C26H29N1O1	1	positive	372.232190548	1	7.1	372.232191010091	13C:0	QCmix+
+Tamoxifen Citrate (M+H)	[M+H]+	C26H29N1O1	1	positive	372.232190548	1	7.1	373.235545850091	13C:1	QCmix+
+Amoxicillin (M+H)	[M+H]+	C16H19N3O5S1	1	positive	366.111817708	1	1.2	366.111817920091	13C:0	QCmix+
+Amoxicillin (M+H)	[M+H]+	C16H19N3O5S1	1	positive	366.111817708	1	1.2	367.115172760091	13C:1	QCmix+
+Bisphenol S Bis-b-d-Glucuronide (M+H)	[M+H]+	C24H26O16S1	1	positive	603.101431752	1	NA	603.101431934091	13C:0	QCmix+
+Bisphenol S Bis-b-d-Glucuronide (M+H)	[M+H]+	C24H26O16S1	1	positive	603.101431752	1	NA	604.104786774091	13C:1	QCmix+
+Pentafluoroethanesulfonic acid (M+H)	[M+H]+	C2H1O3F5S1	1	positive	200.963931992	1	NA	200.963932074091		QCmix+
+Crotetamide (M+H)	[M+H]+	C12H22N2O2	1	positive	227.17540394399998	1	4.2	227.175404416091	13C:0	QCmix+
+Crotetamide (M+H)	[M+H]+	C12H22N2O2	1	positive	227.17540394399998	1	4.2	228.178759256091	13C:1	QCmix+
+Deoxynivalenol (M+H)	[M+H]+	C15H20O6	1	positive	297.13326436	1	2.2	297.133264812091	13C:0	QCmix+
+Deoxynivalenol (M+H)	[M+H]+	C15H20O6	1	positive	297.13326436	1	2.2	298.136619652091	13C:1	QCmix+
+Cotinine (M+H)	[M+H]+	C10H12N2O1	1	positive	177.10223900399998	1	1	177.102239476091	13C:0	QCmix+
+Cotinine (M+H)	[M+H]+	C10H12N2O1	1	positive	177.10223900399998	1	1	178.105594316091	13C:1	QCmix+
+Hydroxycotinine (M+H)	[M+H]+	C10H12N2O2	1	positive	193.097153624	1	0.9	193.097154096091	13C:0	QCmix+
+Hydroxycotinine (M+H)	[M+H]+	C10H12N2O2	1	positive	193.097153624	1	0.9	194.100508936091	13C:1	QCmix+
+Bisphenol A b-D-Glucuronide (M+H)	[M+H]+	C21H24O8	1	positive	405.154393728	1	NA	405.154394180091	13C:0	QCmix+
+Bisphenol A b-D-Glucuronide (M+H)	[M+H]+	C21H24O8	1	positive	405.154393728	1	NA	406.157749020091	13C:1	QCmix+
+Fumonisin b1 (M+H)	[M+H]+	C34H59N1O15	1	positive	722.3957461880001	1	6	722.395746650091	13C:0	QCmix+
+Fumonisin b1 (M+H)	[M+H]+	C34H59N1O15	1	positive	722.3957461880001	1	6	723.399101490091	13C:1	QCmix+
+Vincristine (M+H)	[M+H]+	C46H56N4O10	1	positive	825.4069199920001	1	5.6	825.406920484091	13C:0	QCmix+
+Vincristine (M+H)	[M+H]+	C46H56N4O10	1	positive	825.4069199920001	1	5.6	826.410275324091	13C:1	QCmix+
+Vincristine (M+H)	[M+H]+	C46H56N4O10	1	positive	825.4069199920001	1	5.6	827.413630164091	13C:2	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	638.656107528091	13C:0, 81Br:1	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	640.654060628091	13C:0, 81Br:2	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	641.657415468091	13C:1, 81Br:2	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	642.652013728091	13C:0, 81Br:3	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	643.655368568091	13C:1, 81Br:3	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	644.649966828091	13C:0, 81Br:4	QCmix+
+alpha-Hexabromocyclododecane (M+H)	[M+H]+	C12H18Br6	1	positive	636.658149176	1	NA	646.647919928091	13C:0, 81Br:5	QCmix+
+Etoposide (M+H)	[M+H]+	C29H32O13	1	positive	589.191567084	1	7.3	589.191567536091	13C:0	QCmix+
+Etoposide (M+H)	[M+H]+	C29H32O13	1	positive	589.191567084	1	7.3	590.194922376091	13C:1	QCmix+
+Methotrexate (M+H)	[M+H]+	C20H22N8O5	1	positive	455.178591804	1	3.3	455.178592336091	13C:0	QCmix+
+Methotrexate (M+H)	[M+H]+	C20H22N8O5	1	positive	455.178591804	1	3.3	456.181947176091	13C:1	QCmix+
+Aminopterin (M+H)	[M+H]+	C19H20N8O5	1	positive	441.16294174	1	2.6	441.162942272091	13C:0	QCmix+
+Aminopterin (M+H)	[M+H]+	C19H20N8O5	1	positive	441.16294174	1	2.6	442.166297112091	13C:1	QCmix+
+Bisphenol A sulfate (M+H)	[M+H]+	C15H16O5S1	1	positive	309.079120612	1	NA	309.079120794091	13C:0	QCmix+
+Bisphenol A sulfate (M+H)	[M+H]+	C15H16O5S1	1	positive	309.079120612	1	NA	310.082475634091	13C:1	QCmix+
+Ciprofloxacin (M+H)	[M+H]+	C17H18N3O3F1	1	positive	332.140495656	1	4.3	332.140496118091	13C:0	QCmix+
+Ciprofloxacin (M+H)	[M+H]+	C17H18N3O3F1	1	positive	332.140495656	1	4.3	333.143850958091	13C:1	QCmix+
+Benzo[a]anthracene (M+H)	[M+H]+	C18H12	1	positive	229.10117638399998	1	NA	229.101176836091	13C:0	QCmix+
+Benzo[a]anthracene (M+H)	[M+H]+	C18H12	1	positive	229.10117638399998	1	NA	230.104531676091	13C:1	QCmix+
+Dibutyl decanedioate (M+H)	[M+H]+	C18H34O4	1	positive	315.252985568	1	7.7	315.252986020091	13C:0	QCmix+
+Dibutyl decanedioate (M+H)	[M+H]+	C18H34O4	1	positive	315.252985568	1	7.7	316.256340860091	13C:1	QCmix+
+Benzo[a]pyrene (M+H)	[M+H]+	C20H12	1	positive	253.10117638399998	1	NA	253.101176836091	13C:0	QCmix+
+Benzo[a]pyrene (M+H)	[M+H]+	C20H12	1	positive	253.10117638399998	1	NA	254.104531676091	13C:1	QCmix+
+Indeno[1,2,3-cd]pyrene (M+H)	[M+H]+	C22H12	1	positive	277.101176384	1	NA	277.101176836091	13C:0	QCmix+
+Indeno[1,2,3-cd]pyrene (M+H)	[M+H]+	C22H12	1	positive	277.101176384	1	NA	278.104531676091	13C:1	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	358.851692840091	13C:0, 37Cl:0	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	360.848742730091	13C:0, 37Cl:1	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	361.852097570091	13C:1, 37Cl:1	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	362.845792620091	13C:0, 37Cl:2	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	363.849147460091	13C:1, 37Cl:2	QCmix+
+2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)	[M+H]+	C12H4Cl6	1	positive	358.851692208	1	NA	364.842842510091	13C:0, 37Cl:3	QCmix+
+Bis(2-ethylhexyl) terephthalate (M+H)	[M+H]+	C24H38O4	1	positive	391.284285696	1	8	391.284286148091	13C:0	QCmix+
+Bis(2-ethylhexyl) terephthalate (M+H)	[M+H]+	C24H38O4	1	positive	391.284285696	1	8	392.287640988091	13C:1	QCmix+
+Bis(2-ethylhexyl) phthalate (M+H)	[M+H]+	C24H38O4	1	positive	391.284285696	1	8.04	391.284286148091	13C:0	QCmix+
+Bis(2-ethylhexyl) phthalate (M+H)	[M+H]+	C24H38O4	1	positive	391.284285696	1	8.04	392.287640988091	13C:1	QCmix+
+Tris(2-ethylhexyl) trimellitate (M+H)	[M+H]+	C33H54O6	1	positive	547.399315448	1	9.9	547.399315900091	13C:0	QCmix+
+Tris(2-ethylhexyl) trimellitate (M+H)	[M+H]+	C33H54O6	1	positive	547.399315448	1	9.9	548.402670740091	13C:1	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	702.926337620091	13C:0, 81Br:0	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	704.924290720091	13C:0, 81Br:1	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	705.927645560091	13C:1, 81Br:1	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	706.922243820091	13C:0, 81Br:2	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	707.925598660091	13C:1, 81Br:2	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	708.920196920091	13C:0, 81Br:3	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	709.923551760091	13C:1, 81Br:3	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate (M+H)	[M+H]+	C24H34O4Br4	1	positive	702.9263339680001	1	NA	710.918150020091	13C:0, 81Br:4	QCmix+
+Abamectin (M+H)	[M+H]+	C48H72O14	1	positive	873.499482984	1	NA	873.499483436091	13C:0	PM4+
+Abamectin (M+H)	[M+H]+	C48H72O14	1	positive	873.499482984	1	NA	874.502838276091	13C:1	PM4+
+Abamectin (M+H)	[M+H]+	C48H72O14	1	positive	873.499482984	1	NA	875.506193116091	13C:2	PM4+
+Acetamiprid (M+H)	[M+H]+	C10H11N4Cl1	1	positive	223.07450003199997	1	4.13	223.074500554091	13C:0, 37Cl:0	PM4+
+Acetamiprid (M+H)	[M+H]+	C10H11N4Cl1	1	positive	223.07450003199997	1	4.13	224.077855394091	13C:1, 37Cl:0	PM4+
+Acetamiprid (M+H)	[M+H]+	C10H11N4Cl1	1	positive	223.07450003199997	1	4.13	225.071550444091	13C:0, 37Cl:1	PM4+
+Ametryn (M+H)	[M+H]+	C9H17N5S1	1	positive	228.127742544	1	5.66	228.127742776091		PM4+
+Amitraz (M+H)	[M+H]+	C19H23N3	1	positive	294.196473736	1	7.97	294.196474218091	13C:0	PM4+
+Amitraz (M+H)	[M+H]+	C19H23N3	1	positive	294.196473736	1	7.97	295.199829058091	13C:1	PM4+
+Azoxystrobin (M+H)	[M+H]+	C22H17N3O5	1	positive	404.12409664399996	1	7.51	404.124097126091	13C:0	PM4+
+Azoxystrobin (M+H)	[M+H]+	C22H17N3O5	1	positive	404.12409664399996	1	7.51	405.127451966091	13C:1	PM4+
+Benalaxyl (M+H)	[M+H]+	C20H23N1O3	1	positive	326.17506959599996	1	7.6	326.175070058091	13C:0	PM4+
+Benalaxyl (M+H)	[M+H]+	C20H23N1O3	1	positive	326.17506959599996	1	7.6	327.178424898091	13C:1	PM4+
+Benzoximate (M+H)	[M+H]+	C18H18N1O5Cl1	1	positive	364.094626356	1	7.68	364.094626848091	13C:0, 37Cl:0	PM4+
+Benzoximate (M+H)	[M+H]+	C18H18N1O5Cl1	1	positive	364.094626356	1	7.68	365.097981688091	13C:1, 37Cl:0	PM4+
+Benzoximate (M+H)	[M+H]+	C18H18N1O5Cl1	1	positive	364.094626356	1	7.68	366.091676738091	13C:0, 37Cl:1	PM4+
+Boscalid (M+H)	[M+H]+	C18H12N2O1Cl2	1	positive	343.039944364	1	7.4	343.039944896091	13C:0, 37Cl:0	PM4+
+Boscalid (M+H)	[M+H]+	C18H12N2O1Cl2	1	positive	343.039944364	1	7.4	344.043299736091	13C:1, 37Cl:0	PM4+
+Boscalid (M+H)	[M+H]+	C18H12N2O1Cl2	1	positive	343.039944364	1	7.4	345.036994786091	13C:0, 37Cl:1	PM4+
+Boscalid (M+H)	[M+H]+	C18H12N2O1Cl2	1	positive	343.039944364	1	7.4	346.040349626091	13C:1, 37Cl:1	PM4+
+Boscalid (M+H)	[M+H]+	C18H12N2O1Cl2	1	positive	343.039944364	1	7.4	347.034044676091	13C:0, 37Cl:2	PM4+
+Butafenacil (M+H)	[M+H]+	C20H18N2O6Cl1F3	1	positive	475.087824636	1	7.31	475.087825078091	13C:0, 37Cl:0	PM4+
+Butafenacil (M+H)	[M+H]+	C20H18N2O6Cl1F3	1	positive	475.087824636	1	7.31	476.091179918091	13C:1, 37Cl:0	PM4+
+Butafenacil (M+H)	[M+H]+	C20H18N2O6Cl1F3	1	positive	475.087824636	1	7.31	477.084874968091	13C:0, 37Cl:1	PM4+
+Carbetamide (M+H)	[M+H]+	C12H16N2O3	1	positive	237.123368372	1	4.92	237.123368844091	13C:0	PM4+
+Carbetamide (M+H)	[M+H]+	C12H16N2O3	1	positive	237.123368372	1	4.92	238.126723684091	13C:1	PM4+
+Carfentrazone ethyl (M+H)	[M+H]+	C15H14N3O3Cl2F3	1	positive	412.043707328	1	7.43	412.043707810091	13C:0, 37Cl:0	PM4+
+Carfentrazone ethyl (M+H)	[M+H]+	C15H14N3O3Cl2F3	1	positive	412.043707328	1	7.43	413.047062650091	13C:1, 37Cl:0	PM4+
+Carfentrazone ethyl (M+H)	[M+H]+	C15H14N3O3Cl2F3	1	positive	412.043707328	1	7.43	414.040757700091	13C:0, 37Cl:1	PM4+
+Carfentrazone ethyl (M+H)	[M+H]+	C15H14N3O3Cl2F3	1	positive	412.043707328	1	7.43	415.044112540091	13C:1, 37Cl:1	PM4+
+Carfentrazone ethyl (M+H)	[M+H]+	C15H14N3O3Cl2F3	1	positive	412.043707328	1	7.43	416.037807590091	13C:0, 37Cl:2	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	481.978069510091	13C:0, 81Br:0, 37Cl:0	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	482.981424350091	13C:1, 81Br:0, 37Cl:0	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	483.975119400091	13C:0, 81Br:0, 37Cl:1	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	483.976022610091	13C:0, 81Br:1, 37Cl:0	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	484.978474240091	13C:1, 81Br:0, 37Cl:1	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	484.979377450091	13C:1, 81Br:1, 37Cl:0	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	485.972169290091	13C:0, 81Br:0, 37Cl:2	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	485.973072500091	13C:0, 81Br:1, 37Cl:1	PM4+
+Chlorantraniliprole (M+H)	[M+H]+	C18H14N5O2Br1Cl2	1	positive	481.978068148	1	7.3	486.976427340091	13C:1, 81Br:1, 37Cl:1	PM4+
+Clofentezine (M+H)	[M+H]+	C14H8N4Cl2	1	positive	303.019877616	1	7.93	303.019878168091	13C:0, 37Cl:0	PM4+
+Clofentezine (M+H)	[M+H]+	C14H8N4Cl2	1	positive	303.019877616	1	7.93	304.023233008091	13C:1, 37Cl:0	PM4+
+Clofentezine (M+H)	[M+H]+	C14H8N4Cl2	1	positive	303.019877616	1	7.93	305.016928058091	13C:0, 37Cl:1	PM4+
+Clofentezine (M+H)	[M+H]+	C14H8N4Cl2	1	positive	303.019877616	1	7.93	307.013977948091	13C:0, 37Cl:2	PM4+
+Cymoxanil (M+H)	[M+H]+	C7H10N4O3	1	positive	199.08256618	1	3.61	199.082566672091		PM4+
+Cyprodinil (M+H)	[M+H]+	C14H15N3	1	positive	226.13387347999998	1	7.39	226.133873962091	13C:0	PM4+
+Cyprodinil (M+H)	[M+H]+	C14H15N3	1	positive	226.13387347999998	1	7.39	227.137228802091	13C:1	PM4+
+Cyromazine (M+H)	[M+H]+	C6H10N6	1	positive	167.10397032	1	0.81	167.103970832091		PM4+
+Dimoxystrobin (M+H)	[M+H]+	C19H22N2O3	1	positive	327.17031856399996	1	7.58	327.170319036091	13C:0	PM4+
+Dimoxystrobin (M+H)	[M+H]+	C19H22N2O3	1	positive	327.17031856399996	1	7.58	328.173673876091	13C:1	PM4+
+Dinotefuran (M+H)	[M+H]+	C7H14N4O3	1	positive	203.11386630799998	1	1.54	203.113866800091		PM4+
+Doramectin (M+H)	[M+H]+	C50H74O14	1	positive	899.515133048	1	NA	899.515133500091	13C:0	PM4+
+Doramectin (M+H)	[M+H]+	C50H74O14	1	positive	899.515133048	1	NA	900.518488340091	13C:1	PM4+
+Doramectin (M+H)	[M+H]+	C50H74O14	1	positive	899.515133048	1	NA	901.521843180091	13C:2	PM4+
+Eprinomectin (M+H)	[M+H]+	C49H73N1O14	1	positive	900.510382016	1	NA	900.510382478091	13C:0	PM4+
+Eprinomectin (M+H)	[M+H]+	C49H73N1O14	1	positive	900.510382016	1	NA	901.513737318091	13C:1	PM4+
+Eprinomectin (M+H)	[M+H]+	C49H73N1O14	1	positive	900.510382016	1	NA	902.517092158091	13C:2	PM4+
+Famoxadon (M+H)	[M+H]+	C22H18N2O4	1	positive	375.133933056	1	NA	375.133933528091	13C:0	PM4+
+Famoxadon (M+H)	[M+H]+	C22H18N2O4	1	positive	375.133933056	1	NA	376.137288368091	13C:1	PM4+
+Fenazaquin (M+H)	[M+H]+	C20H22N2O1	1	positive	307.180489324	1	9.68	307.180489796091	13C:0	PM4+
+Fenazaquin (M+H)	[M+H]+	C20H22N2O1	1	positive	307.180489324	1	9.68	308.183844636091	13C:1	PM4+
+Fenhexamid (M+H)	[M+H]+	C14H17N1O2Cl2	1	positive	302.070910144	1	7.28	302.070910666091	13C:0, 37Cl:0	PM4+
+Fenhexamid (M+H)	[M+H]+	C14H17N1O2Cl2	1	positive	302.070910144	1	7.28	303.074265506091	13C:1, 37Cl:0	PM4+
+Fenhexamid (M+H)	[M+H]+	C14H17N1O2Cl2	1	positive	302.070910144	1	7.28	304.067960556091	13C:0, 37Cl:1	PM4+
+Fenhexamid (M+H)	[M+H]+	C14H17N1O2Cl2	1	positive	302.070910144	1	7.28	306.065010446091	13C:0, 37Cl:2	PM4+
+Fenpyroximate (M+H)	[M+H]+	C24H27N3O4	1	positive	422.207432344	1	8.51	422.207432826091	13C:0	PM4+
+Fenpyroximate (M+H)	[M+H]+	C24H27N3O4	1	positive	422.207432344	1	8.51	423.210787666091	13C:1	PM4+
+Flonicamid (M+H)	[M+H]+	C9H6N3O1F3	1	positive	230.05357247199998	1	1.75	230.053572894091		PM4+
+Fluazinam (M+H)	[M+H]+	C13H4N4O4Cl2F6	1	positive	464.958655288	1	NA	464.958655720091	13C:0, 37Cl:0	PM4+
+Fluazinam (M+H)	[M+H]+	C13H4N4O4Cl2F6	1	positive	464.958655288	1	NA	465.962010560091	13C:1, 37Cl:0	PM4+
+Fluazinam (M+H)	[M+H]+	C13H4N4O4Cl2F6	1	positive	464.958655288	1	NA	466.955705610091	13C:0, 37Cl:1	PM4+
+Fluazinam (M+H)	[M+H]+	C13H4N4O4Cl2F6	1	positive	464.958655288	1	NA	468.952755500091	13C:0, 37Cl:2	PM4+
+Fludioxonil (M+H)	[M+H]+	C12H6N2O2F2	1	positive	249.047009872	1	7.07	249.047010304091	13C:0	PM4+
+Fludioxonil (M+H)	[M+H]+	C12H6N2O2F2	1	positive	249.047009872	1	7.07	250.050365144091	13C:1	PM4+
+Fluoxastrobin (M+H)	[M+H]+	C21H16N4O5Cl1F1	1	positive	459.08660151199996	1	7.62	459.086602014091	13C:0, 37Cl:0	PM4+
+Fluoxastrobin (M+H)	[M+H]+	C21H16N4O5Cl1F1	1	positive	459.08660151199996	1	7.62	460.089956854091	13C:1, 37Cl:0	PM4+
+Fluoxastrobin (M+H)	[M+H]+	C21H16N4O5Cl1F1	1	positive	459.08660151199996	1	7.62	461.083651904091	13C:0, 37Cl:1	PM4+
+Flutolanil (M+H)	[M+H]+	C17H16N1O2F3	1	positive	324.120589412	1	7.01	324.120589814091	13C:0	PM4+
+Flutolanil (M+H)	[M+H]+	C17H16N1O2F3	1	positive	324.120589412	1	7.01	325.123944654091	13C:1	PM4+
+Furalaxyl (M+H)	[M+H]+	C17H19N1O4	1	positive	302.138684088	1	7.04	302.138684550091	13C:0	PM4+
+Furalaxyl (M+H)	[M+H]+	C17H19N1O4	1	positive	302.138684088	1	7.04	303.142039390091	13C:1	PM4+
+Halofenozide (M+H)	[M+H]+	C18H19N2O2Cl1	1	positive	331.120781528	1	7.09	331.120782030091	13C:0, 37Cl:0	PM4+
+Halofenozide (M+H)	[M+H]+	C18H19N2O2Cl1	1	positive	331.120781528	1	7.09	332.124136870091	13C:1, 37Cl:0	PM4+
+Halofenozide (M+H)	[M+H]+	C18H19N2O2Cl1	1	positive	331.120781528	1	7.09	333.117831920091	13C:0, 37Cl:1	PM4+
+Imazalil (M+H)	[M+H]+	C14H14N2O1Cl2	1	positive	297.055594428	1	5.14	297.055594960091	13C:0, 37Cl:0	PM4+
+Imazalil (M+H)	[M+H]+	C14H14N2O1Cl2	1	positive	297.055594428	1	5.14	298.058949800091	13C:1, 37Cl:0	PM4+
+Imazalil (M+H)	[M+H]+	C14H14N2O1Cl2	1	positive	297.055594428	1	5.14	299.052644850091	13C:0, 37Cl:1	PM4+
+Imazalil (M+H)	[M+H]+	C14H14N2O1Cl2	1	positive	297.055594428	1	5.14	301.049694740091	13C:0, 37Cl:2	PM4+
+Imidacloprid (M+H)	[M+H]+	C9H10N5O2Cl1	1	positive	256.05957824	1	3.88	256.059578772091	37Cl:0	PM4+
+Imidacloprid (M+H)	[M+H]+	C9H10N5O2Cl1	1	positive	256.05957824	1	3.88	258.056628662091	37Cl:1	PM4+
+Ivermectin (M+H)	[M+H]+	C48H74O14	1	positive	875.515133048	1	NA	875.515133500091	13C:0	PM4+
+Ivermectin (M+H)	[M+H]+	C48H74O14	1	positive	875.515133048	1	NA	876.518488340091	13C:1	PM4+
+Ivermectin (M+H)	[M+H]+	C48H74O14	1	positive	875.515133048	1	NA	877.521843180091	13C:2	PM4+
+Kresoxim methyl (M+H)	[M+H]+	C18H19N1O4	1	positive	314.138684088	1	7.6	314.138684550091	13C:0	PM4+
+Kresoxim methyl (M+H)	[M+H]+	C18H19N1O4	1	positive	314.138684088	1	7.6	315.142039390091	13C:1	PM4+
+Mandipropamid (M+H)	[M+H]+	C23H22N1O4Cl1	1	positive	412.13101186399996	1	7.54	412.131012356091	13C:0, 37Cl:0	PM4+
+Mandipropamid (M+H)	[M+H]+	C23H22N1O4Cl1	1	positive	412.13101186399996	1	7.54	413.134367196091	13C:1, 37Cl:0	PM4+
+Mandipropamid (M+H)	[M+H]+	C23H22N1O4Cl1	1	positive	412.13101186399996	1	7.54	414.128062246091	13C:0, 37Cl:1	PM4+
+Mepanipyrim (M+H)	[M+H]+	C14H13N3	1	positive	224.11822341599998	1	7.5	224.118223898091	13C:0	PM4+
+Mepanipyrim (M+H)	[M+H]+	C14H13N3	1	positive	224.11822341599998	1	7.5	225.121578738091	13C:1	PM4+
+Mepronil (M+H)	[M+H]+	C17H19N1O2	1	positive	270.148854848	1	7.26	270.148855310091	13C:0	PM4+
+Mepronil (M+H)	[M+H]+	C17H19N1O2	1	positive	270.148854848	1	7.26	271.152210150091	13C:1	PM4+
+Metaflumizone (M+H)	[M+H]+	C24H16N4O2F6	1	positive	507.125021072	1	7.64	507.125021444091	13C:0	PM4+
+Metaflumizone (M+H)	[M+H]+	C24H16N4O2F6	1	positive	507.125021072	1	7.64	508.128376284091	13C:1	PM4+
+Metalaxyl (M+H)	[M+H]+	C15H21N1O4	1	positive	280.154334152	1	6.64	280.154334614091	13C:0	PM4+
+Metalaxyl (M+H)	[M+H]+	C15H21N1O4	1	positive	280.154334152	1	6.64	281.157689454091	13C:1	PM4+
+Methoxyfenozide (M+H)	[M+H]+	C22H28N2O3	1	positive	369.217268756	1	7.21	369.217269228091	13C:0	PM4+
+Methoxyfenozide (M+H)	[M+H]+	C22H28N2O3	1	positive	369.217268756	1	7.21	370.220624068091	13C:1	PM4+
+Moxidectin (M+H)	[M+H]+	C37H53N1O8	1	positive	640.384393656	1	8.67	640.384394118091	13C:0	PM4+
+Moxidectin (M+H)	[M+H]+	C37H53N1O8	1	positive	640.384393656	1	8.67	641.387748958091	13C:1	PM4+
+Myclobutanil (M+H)	[M+H]+	C15H17N4Cl1	1	positive	289.121450224	1	7.08	289.121450746091	13C:0, 37Cl:0	PM4+
+Myclobutanil (M+H)	[M+H]+	C15H17N4Cl1	1	positive	289.121450224	1	7.08	290.124805586091	13C:1, 37Cl:0	PM4+
+Myclobutanil (M+H)	[M+H]+	C15H17N4Cl1	1	positive	289.121450224	1	7.08	291.118500636091	13C:0, 37Cl:1	PM4+
+Nitenpyram (M+H)	[M+H]+	C11H15N4O2Cl1	1	positive	271.0956294	1	1.69	271.095629922091	13C:0, 37Cl:0	PM4+
+Nitenpyram (M+H)	[M+H]+	C11H15N4O2Cl1	1	positive	271.0956294	1	1.69	272.098984762091	13C:1, 37Cl:0	PM4+
+Nitenpyram (M+H)	[M+H]+	C11H15N4O2Cl1	1	positive	271.0956294	1	1.69	273.092679812091	13C:0, 37Cl:1	PM4+
+Oxadixyl (M+H)	[M+H]+	C14H18N2O4	1	positive	279.133933056	1	5.4	279.133933528091	13C:0	PM4+
+Oxadixyl (M+H)	[M+H]+	C14H18N2O4	1	positive	279.133933056	1	5.4	280.137288368091	13C:1	PM4+
+Picoxystrobin (M+H)	[M+H]+	C18H16N1O4F3	1	positive	368.11041865199996	1	7.33	368.110419054091	13C:0	PM4+
+Picoxystrobin (M+H)	[M+H]+	C18H16N1O4F3	1	positive	368.11041865199996	1	7.33	369.113773894091	13C:1	PM4+
+Piperonyl butoxide (M+H)	[M+H]+	C19H30O5	1	positive	339.21660005999996	1	NA	339.216600512091	13C:0	PM4+
+Piperonyl butoxide (M+H)	[M+H]+	C19H30O5	1	positive	339.21660005999996	1	NA	340.219955352091	13C:1	PM4+
+Prochloraz (M+H)	[M+H]+	C15H16N3O2Cl3	1	positive	376.038085792	1	7.67	376.038086364091	13C:0, 37Cl:0	PM4+
+Prochloraz (M+H)	[M+H]+	C15H16N3O2Cl3	1	positive	376.038085792	1	7.67	377.041441204091	13C:1, 37Cl:0	PM4+
+Prochloraz (M+H)	[M+H]+	C15H16N3O2Cl3	1	positive	376.038085792	1	7.67	378.035136254091	13C:0, 37Cl:1	PM4+
+Prochloraz (M+H)	[M+H]+	C15H16N3O2Cl3	1	positive	376.038085792	1	7.67	379.038491094091	13C:1, 37Cl:1	PM4+
+Prochloraz (M+H)	[M+H]+	C15H16N3O2Cl3	1	positive	376.038085792	1	7.67	380.032186144091	13C:0, 37Cl:2	PM4+
+Prometon (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	226.166236730091	13C:0	PM4+
+Prometon (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	227.169591570091	13C:1	PM4+
+Pymetrozine (M+H)	[M+H]+	C10H11N5O1	1	positive	218.103635972	1	1.47	218.103636474091	13C:0	PM4+
+Pymetrozine (M+H)	[M+H]+	C10H11N5O1	1	positive	218.103635972	1	1.47	219.106991314091	13C:1	PM4+
+Pyracarbolid (M+H)	[M+H]+	C13H15N1O2	1	positive	218.11755472	1	5.83	218.117555182091	13C:0	PM4+
+Pyracarbolid (M+H)	[M+H]+	C13H15N1O2	1	positive	218.11755472	1	5.83	219.120910022091	13C:1	PM4+
+Pyrimethanil (M+H)	[M+H]+	C12H13N3	1	positive	200.11822341599998	1	6.88	200.118223898091	13C:0	PM4+
+Pyrimethanil (M+H)	[M+H]+	C12H13N3	1	positive	200.11822341599998	1	6.88	201.121578738091	13C:1	PM4+
+Pyriproxyfen (M+H)	[M+H]+	C20H19N1O3	1	positive	322.14376946799996	1	8.01	322.143769930091	13C:0	PM4+
+Pyriproxyfen (M+H)	[M+H]+	C20H19N1O3	1	positive	322.14376946799996	1	8.01	323.147124770091	13C:1	PM4+
+Quinoxyfen (M+H)	[M+H]+	C15H8N1O1Cl2F1	1	positive	308.003973456	1	8.34	308.003973958091	13C:0, 37Cl:0	PM4+
+Quinoxyfen (M+H)	[M+H]+	C15H8N1O1Cl2F1	1	positive	308.003973456	1	8.34	309.007328798091	13C:1, 37Cl:0	PM4+
+Quinoxyfen (M+H)	[M+H]+	C15H8N1O1Cl2F1	1	positive	308.003973456	1	8.34	310.001023848091	13C:0, 37Cl:1	PM4+
+Quinoxyfen (M+H)	[M+H]+	C15H8N1O1Cl2F1	1	positive	308.003973456	1	8.34	311.004378688091	13C:1, 37Cl:1	PM4+
+Quinoxyfen (M+H)	[M+H]+	C15H8N1O1Cl2F1	1	positive	308.003973456	1	8.34	311.998073738091	13C:0, 37Cl:2	PM4+
+Rotenone (M+H)	[M+H]+	C23H22O6	1	positive	395.148914424	1	8.44	395.148914876091	13C:0	PM4+
+Rotenone (M+H)	[M+H]+	C23H22O6	1	positive	395.148914424	1	8.44	396.152269716091	13C:1	PM4+
+Secbumeton (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	226.166236730091	13C:0	PM4+
+Secbumeton (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	227.169591570091	13C:1	PM4+
+Spiroxamine (M+H)	[M+H]+	C18H35N1O2	1	positive	298.27405536	1	5.76	298.274055822091	13C:0	PM4+
+Spiroxamine (M+H)	[M+H]+	C18H35N1O2	1	positive	298.27405536	1	5.76	299.277410662091	13C:1	PM4+
+Tebufenozide (M+H)	[M+H]+	C22H28N2O2	1	positive	353.222354136	1	7.29	353.222354608091	13C:0	PM4+
+Tebufenozide (M+H)	[M+H]+	C22H28N2O2	1	positive	353.222354136	1	7.29	354.225709448091	13C:1	PM4+
+Tebufenpyrad (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.71	334.168066580091	13C:0, 37Cl:0	PM4+
+Tebufenpyrad (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.71	335.171421420091	13C:1, 37Cl:0	PM4+
+Tebufenpyrad (M+H)	[M+H]+	C18H24N3O1Cl1	1	positive	334.168066068	1	7.71	336.165116470091	13C:0, 37Cl:1	PM4+
+Terbumeton (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	226.166236730091	13C:0	PM4+
+Terbumeton (M+H)	[M+H]+	C10H19N5O1	1	positive	226.166236228	1	4.22	227.169591570091	13C:1	PM4+
+Triadimefon (M+H)	[M+H]+	C14H16N3O2Cl1	1	positive	294.100380432	1	7.19	294.100380944091	13C:0, 37Cl:0	PM4+
+Triadimefon (M+H)	[M+H]+	C14H16N3O2Cl1	1	positive	294.100380432	1	7.19	295.103735784091	13C:1, 37Cl:0	PM4+
+Triadimefon (M+H)	[M+H]+	C14H16N3O2Cl1	1	positive	294.100380432	1	7.19	296.097430834091	13C:0, 37Cl:1	PM4+
+Trifloxystrobin (M+H)	[M+H]+	C20H19N2O4F3	1	positive	409.13696774799996	1	7.58	409.136968160091	13C:0	PM4+
+Trifloxystrobin (M+H)	[M+H]+	C20H19N2O4F3	1	positive	409.13696774799996	1	7.58	410.140323000091	13C:1	PM4+
+Zoxamide (M+H)	[M+H]+	C14H16N1O2Cl3	1	positive	336.031937792	1	7.57	336.031938344091	13C:0, 37Cl:0	PM4+
+Zoxamide (M+H)	[M+H]+	C14H16N1O2Cl3	1	positive	336.031937792	1	7.57	337.035293184091	13C:1, 37Cl:0	PM4+
+Zoxamide (M+H)	[M+H]+	C14H16N1O2Cl3	1	positive	336.031937792	1	7.57	338.028988234091	13C:0, 37Cl:1	PM4+
+Zoxamide (M+H)	[M+H]+	C14H16N1O2Cl3	1	positive	336.031937792	1	7.57	339.032343074091	13C:1, 37Cl:1	PM4+
+Zoxamide (M+H)	[M+H]+	C14H16N1O2Cl3	1	positive	336.031937792	1	7.57	340.026038124091	13C:0, 37Cl:2	PM4+
+Acibenzolar-S-methyl (M+H)	[M+H]+	C8H6N2O1S2	1	positive	210.99943081199999	1	7.84	210.999430744091		PM5+
+Bupirimate (M+H)	[M+H]+	C13H24N4O3S1	1	positive	317.164187628	1	7.1	317.164187850091	13C:0	PM5+
+Bupirimate (M+H)	[M+H]+	C13H24N4O3S1	1	positive	317.164187628	1	7.1	318.167542690091	13C:1	PM5+
+Buprofezin (M+H)	[M+H]+	C16H23N3O1S1	1	positive	306.163459356	1	7.55	306.163459568091	13C:0	PM5+
+Buprofezin (M+H)	[M+H]+	C16H23N3O1S1	1	positive	306.163459356	1	7.55	307.166814408091	13C:1	PM5+
+Carboxin (M+H)	[M+H]+	C12H13N1O2S1	1	positive	236.073975656	1	6.69	236.073975848091	13C:0	PM5+
+Carboxin (M+H)	[M+H]+	C12H13N1O2S1	1	positive	236.073975656	1	6.69	237.077330688091	13C:1	PM5+
+Clethodim (M+H)	[M+H]+	C17H26N1O3Cl1S1	1	positive	360.13946837199995	1	7.81	360.139468594091	13C:0, 37Cl:0	PM5+
+Clethodim (M+H)	[M+H]+	C17H26N1O3Cl1S1	1	positive	360.13946837199995	1	7.81	361.142823434091	13C:1, 37Cl:0	PM5+
+Clethodim (M+H)	[M+H]+	C17H26N1O3Cl1S1	1	positive	360.13946837199995	1	7.81	362.136518484091	13C:0, 37Cl:1	PM5+
+Clothianidin (M+H)	[M+H]+	C6H8N5O2Cl1S1	1	positive	250.01599917599998	1	3.5	250.015999438091	37Cl:0	PM5+
+Clothianidin (M+H)	[M+H]+	C6H8N5O2Cl1S1	1	positive	250.01599917599998	1	3.5	252.013049328091	37Cl:1	PM5+
+Cyazofamid (M+H)	[M+H]+	C13H13N4O2Cl1S1	1	positive	325.052050336	1	7.4	325.052050588091	13C:0, 37Cl:0	PM5+
+Cyazofamid (M+H)	[M+H]+	C13H13N4O2Cl1S1	1	positive	325.052050336	1	7.4	326.055405428091	13C:1, 37Cl:0	PM5+
+Cyazofamid (M+H)	[M+H]+	C13H13N4O2Cl1S1	1	positive	325.052050336	1	7.4	327.049100478091	13C:0, 37Cl:1	PM5+
+Ethiprole (M+H)	[M+H]+	C13H9N4O1Cl2F3S1	1	positive	396.989897928	1	6.87	396.989898150091	13C:0, 37Cl:0	PM5+
+Ethiprole (M+H)	[M+H]+	C13H9N4O1Cl2F3S1	1	positive	396.989897928	1	6.87	397.993252990091	13C:1, 37Cl:0	PM5+
+Ethiprole (M+H)	[M+H]+	C13H9N4O1Cl2F3S1	1	positive	396.989897928	1	6.87	398.986948040091	13C:0, 37Cl:1	PM5+
+Ethiprole (M+H)	[M+H]+	C13H9N4O1Cl2F3S1	1	positive	396.989897928	1	6.87	400.983997930091	13C:0, 37Cl:2	PM5+
+Ethofumesate (M+H)	[M+H]+	C13H18O5S1	1	positive	287.094770676	1	6.95	287.094770858091	13C:0	PM5+
+Ethofumesate (M+H)	[M+H]+	C13H18O5S1	1	positive	287.094770676	1	6.95	288.098125698091	13C:1	PM5+
+Fenamidone (M+H)	[M+H]+	C17H17N3O1S1	1	positive	312.116509164	1	7.28	312.116509376091	13C:0	PM5+
+Fenamidone (M+H)	[M+H]+	C17H17N3O1S1	1	positive	312.116509164	1	7.28	313.119864216091	13C:1	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	436.945982590091	13C:0, 37Cl:0	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	436.945982590091	13C:0, 37Cl:0	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	437.949337430091	13C:1, 37Cl:0	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	437.949337430091	13C:1, 37Cl:0	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	438.943032480091	13C:0, 37Cl:1	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	438.943032480091	13C:0, 37Cl:1	PM5+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	440.940082370091	13C:0, 37Cl:2	QCmix+
+Fipronil (M+H)	[M+H]+	C12H4N4O1Cl2F6S1	1	positive	436.945982428	1	7.08	440.940082370091	13C:0, 37Cl:2	PM5+
+Flubendiamide (M+H)	[M+H]+	C23H22N2O4F7I1S1	1	positive	683.030599724	1	7.31	683.030599786091	13C:0	PM5+
+Flubendiamide (M+H)	[M+H]+	C23H22N2O4F7I1S1	1	positive	683.030599724	1	7.31	684.033954626091	13C:1	PM5+
+Flufenacet (M+H)	[M+H]+	C14H13N3O2F4S1	1	positive	364.073736536	1	7.14	364.073736668091	13C:0	PM5+
+Flufenacet (M+H)	[M+H]+	C14H13N3O2F4S1	1	positive	364.073736536	1	7.14	365.077091508091	13C:1	PM5+
+Hexythiazox (M+H)	[M+H]+	C17H21N2O2Cl1S1	1	positive	353.108502592	1	8.01	353.108502824091	13C:0, 37Cl:0	PM5+
+Hexythiazox (M+H)	[M+H]+	C17H21N2O2Cl1S1	1	positive	353.108502592	1	8.01	354.111857664091	13C:1, 37Cl:0	PM5+
+Hexythiazox (M+H)	[M+H]+	C17H21N2O2Cl1S1	1	positive	353.108502592	1	8.01	355.105552714091	13C:0, 37Cl:1	PM5+
+Mefenacet (M+H)	[M+H]+	C16H14N2O2S1	1	positive	299.084874688	1	7.73	299.084874890091	13C:0	PM5+
+Mefenacet (M+H)	[M+H]+	C16H14N2O2S1	1	positive	299.084874688	1	7.73	300.088229730091	13C:1	PM5+
+Mesotrione (M+H)	[M+H]+	C14H13N1O7S1	1	positive	340.048548756	1	NA	340.048548948091	13C:0	PM5+
+Mesotrione (M+H)	[M+H]+	C14H13N1O7S1	1	positive	340.048548756	1	NA	341.051903788091	13C:1	PM5+
+Methoprotryne (M+H)	[M+H]+	C11H21N5O1S1	1	positive	272.153957292	1	6.34	272.153957524091	13C:0	PM5+
+Methoprotryne (M+H)	[M+H]+	C11H21N5O1S1	1	positive	272.153957292	1	6.34	273.157312364091	13C:1	PM5+
+Metribuzin (M+H)	[M+H]+	C8H14N4O1S1	1	positive	215.09610806799998	1	5.56	215.096108290091		PM5+
+Prometryne (M+H)	[M+H]+	C10H19N5S1	1	positive	242.143392608	1	6.31	242.143392840091	13C:0	PM5+
+Prometryne (M+H)	[M+H]+	C10H19N5S1	1	positive	242.143392608	1	6.31	243.146747680091	13C:1	PM5+
+Propargite (M+H)	[M+H]+	C19H26O4S1	1	positive	351.16245631199996	1	7.69	351.162456494091	13C:0	PM5+
+Propargite (M+H)	[M+H]+	C19H26O4S1	1	positive	351.16245631199996	1	7.69	352.165811334091	13C:1	PM5+
+Prothioconazole (M+H)	[M+H]+	C14H15N3O1Cl2S1	1	positive	344.03856446	1	NA	344.038564732091	13C:0, 37Cl:0	PM5+
+Prothioconazole (M+H)	[M+H]+	C14H15N3O1Cl2S1	1	positive	344.03856446	1	NA	345.041919572091	13C:1, 37Cl:0	PM5+
+Prothioconazole (M+H)	[M+H]+	C14H15N3O1Cl2S1	1	positive	344.03856446	1	NA	346.035614622091	13C:0, 37Cl:1	PM5+
+Prothioconazole (M+H)	[M+H]+	C14H15N3O1Cl2S1	1	positive	344.03856446	1	NA	348.032664512091	13C:0, 37Cl:2	PM5+
+Pyridaben (M+H)	[M+H]+	C19H25N2O1Cl1S1	1	positive	365.1448881	1	8.08	365.144888332091	13C:0, 37Cl:0	PM5+
+Pyridaben (M+H)	[M+H]+	C19H25N2O1Cl1S1	1	positive	365.1448881	1	8.08	366.148243172091	13C:1, 37Cl:0	PM5+
+Pyridaben (M+H)	[M+H]+	C19H25N2O1Cl1S1	1	positive	365.1448881	1	8.08	367.141938222091	13C:0, 37Cl:1	PM5+
+Simetryn (M+H)	[M+H]+	C8H15N5S1	1	positive	214.11209248	1	4.97	214.112092712091		PM5+
+Sulfentrazone (M+H)	[M+H]+	C11H10N4O3Cl2F2S1	1	positive	386.98914898	1	5.92	386.989149222091	13C:0, 37Cl:0	PM5+
+Sulfentrazone (M+H)	[M+H]+	C11H10N4O3Cl2F2S1	1	positive	386.98914898	1	5.92	387.992504062091	13C:1, 37Cl:0	PM5+
+Sulfentrazone (M+H)	[M+H]+	C11H10N4O3Cl2F2S1	1	positive	386.98914898	1	5.92	388.986199112091	13C:0, 37Cl:1	PM5+
+Sulfentrazone (M+H)	[M+H]+	C11H10N4O3Cl2F2S1	1	positive	386.98914898	1	5.92	390.983249002091	13C:0, 37Cl:2	PM5+
+Terbutryn (M+H)	[M+H]+	C10H19N5S1	1	positive	242.143392608	1	6.31	242.143392840091	13C:0	PM5+
+Terbutryn (M+H)	[M+H]+	C10H19N5S1	1	positive	242.143392608	1	6.31	243.146747680091	13C:1	PM5+
+Thiabendazole (M+H)	[M+H]+	C10H7N3S1	1	positive	202.04334422399998	1	3.3	202.043344436091	13C:0	PM5+
+Thiabendazole (M+H)	[M+H]+	C10H7N3S1	1	positive	202.04334422399998	1	3.3	203.046699276091	13C:1	PM5+
+Thiacloprid (M+H)	[M+H]+	C10H9N4Cl1S1	1	positive	253.03092096799998	1	5.32	253.030921220091	13C:0, 37Cl:0	PM5+
+Thiacloprid (M+H)	[M+H]+	C10H9N4Cl1S1	1	positive	253.03092096799998	1	5.32	254.034276060091	13C:1, 37Cl:0	PM5+
+Thiacloprid (M+H)	[M+H]+	C10H9N4Cl1S1	1	positive	253.03092096799998	1	5.32	255.027971110091	13C:0, 37Cl:1	PM5+
+Thiamethoxam (M+H)	[M+H]+	C8H10N5O3Cl1S1	1	positive	292.02656386	1	2.88	292.026564122091	37Cl:0	PM5+
+Thiamethoxam (M+H)	[M+H]+	C8H10N5O3Cl1S1	1	positive	292.02656386	1	2.88	294.023614012091	37Cl:1	PM5+
+Thiofanox (M+H)	[M+H]+	C9H18N2O2S1	1	positive	219.11617481599998	1	NA	219.116175018091		PM5+
+Tricyclazole (M+H)	[M+H]+	C9H7N3S1	1	positive	190.04334422399998	1	NA	190.043344436091		PM5+