Mercurial > repos > recetox > isolib
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+