# HG changeset patch # User tomnl # Date 1568390026 14400 # Node ID 5dd61e94d70df2bf238073c8c168fa796a4285ac # Parent 4b3b0f5a55d920f8cc5f6c1858ed696041e8d786 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea diff -r 4b3b0f5a55d9 -r 5dd61e94d70d combineAnnotations.R --- a/combineAnnotations.R Thu Jun 27 12:34:09 2019 -0400 +++ b/combineAnnotations.R Fri Sep 13 11:53:46 2019 -0400 @@ -8,13 +8,25 @@ make_option(c("-m","--metfrag_resultPth"),type="character"), make_option(c("-c","--sirius_csi_resultPth"),type="character"), make_option(c("-p","--probmetab_resultPth"),type="character"), + make_option(c("-l","--ms1_lookup_resultPth"),type="character"), + + make_option("--ms1_lookup_checkAdducts", action="store_true"), + make_option("--ms1_lookup_keepAdducts", type="character", default=NA), + make_option("--ms1_lookup_dbSource", type="character", default="hmdb"), + make_option(c("-sw","--sm_weight"),type="numeric"), make_option(c("-mw","--metfrag_weight"),type="numeric"), make_option(c("-cw","--sirius_csi_weight"),type="numeric"), make_option(c("-pw","--probmetab_weight"),type="numeric"), + make_option(c("-lw","--ms1_lookup_weight"),type="numeric"), + make_option(c("-bw","--biosim_weight"),type="numeric"), + make_option("--create_new_database", action="store_true"), make_option(c("-o","--outdir"),type="character", default="."), - make_option("--eic", action="store_true") + + make_option("--compoundDbType", type="character", default="sqlite"), + make_option("--compoundDbPth", type="character", default=NA), + make_option("--compoundDbHost", type="character", default=NA) ) opt <- parse_args(OptionParser(option_list=option_list)) @@ -27,23 +39,61 @@ sm_resultPth <- opt$sm_resultPth } +if (is.null(opt$ms1_lookup_checkAdducts)){ + opt$ms1_lookup_checkAdducts <- FALSE +} +if (!is.null(opt$ms1_lookup_keepAdducts)){ + opt$ms1_lookup_keepAdducts <- gsub("__ob__", "[", opt$ms1_lookup_keepAdducts) + opt$ms1_lookup_keepAdducts <- gsub("__cb__", "]", opt$ms1_lookup_keepAdducts) + ms1_lookup_keepAdducts <- strsplit(opt$ms1_lookup_keepAdducts, ",")[[1]] +} weights <-list('sm'=opt$sm_weight, 'metfrag'=opt$metfrag_weight, 'sirius_csifingerid'= opt$sirius_csi_weight, - 'probmetab'=opt$probmetab_weight + 'probmetab'=opt$probmetab_weight, + 'ms1_lookup'=opt$ms1_lookup_weight, + 'biosim'=opt$biosim_weight ) - +print(weights) if (round(!sum(unlist(weights),0)==1)){ stop(paste0('The weights should sum to 1 not ', sum(unlist(weights)))) } -summary_output <- msPurity::combineAnnotations(sm_resultPth, - opt$metfrag_resultPth, - opt$sirius_csi_resultPth, - opt$probmetab_resultPth, - weights = weights) +if (opt$compoundDbType=='local_config'){ + # load in compound config + # Soure local function taken from workflow4metabolomics + source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } + source_local("dbconfig.R") +}else{ + compoundDbType = opt$compoundDbType + compoundDbName = NA + compoundDbHost = NA + compoundDbPort = NA + compoundDbUser = NA + compoundDbPass = NA +} + + + +summary_output <- msPurity::combineAnnotations( + sm_resultPth = sm_resultPth, + compoundDbPth = opt$compoundDbPth, + metfrag_resultPth = opt$metfrag_resultPth, + sirius_csi_resultPth = opt$sirius_csi_resultPth, + probmetab_resultPth = opt$probmetab_resultPth, + ms1_lookup_resultPth = opt$ms1_lookup_resultPth, + ms1_lookup_keepAdducts = ms1_lookup_keepAdducts, + ms1_lookup_checkAdducts = opt$ms1_lookup_checkAdducts, + + compoundDbType = compoundDbType, + compoundDbName = compoundDbName, + compoundDbHost = compoundDbHost, + compoundDbPort = compoundDbPort, + compoundDbUser = compoundDbUser, + compoundDbPass = compoundDbPass, + weights = weights) write.table(summary_output, file.path(opt$outdir, 'combined_annotations.tsv'), sep = '\t', row.names = FALSE) diff -r 4b3b0f5a55d9 -r 5dd61e94d70d createMSP.R --- a/createMSP.R Thu Jun 27 12:34:09 2019 -0400 +++ b/createMSP.R Fri Sep 13 11:53:46 2019 -0400 @@ -4,16 +4,18 @@ # Get the parameter option_list <- list( - make_option(c("-i","--rdata_input"),type="character"), - make_option(c("-m","--method"),type="character"), - make_option(c("-meta","--metadata"),type="character"), - make_option(c("-metac","--metadata_cols"),type="character"), - make_option(c("-a","--adduct_split"),type="character"), - make_option(c("-x","--xcms_groupids"),type="character"), - make_option(c("-f","--filter"),action="store_true"), + make_option("--rdata_input",type="character"), + make_option("--method",type="character"), + make_option("--metadata",type="character"), + make_option("--metadata_cols",type="character"), + make_option("--metadata_cols_filter",type="character"), + make_option("--adduct_split", action="store_true"), + make_option("--xcms_groupids",type="character"), + make_option("--filter",action="store_true"), make_option("--intensity_ra",type="character"), + make_option("--include_adducts",type="character"), make_option("--msp_schema",type="character"), - make_option(c("-o","--out_dir"),type="character", default=".") + make_option("--out_dir",type="character", default=".") ) opt <- parse_args(OptionParser(option_list=option_list)) @@ -25,9 +27,33 @@ metadata <- NULL }else{ metadata <- read.table(opt$metadata, header = TRUE, sep='\t', stringsAsFactors = FALSE, check.names = FALSE) - print(head(metadata)) + + if(!opt$metadata_cols_filter==''){ + metadata_cols_filter <- strsplit(opt$metadata_cols_filter, ',')[[1]] + + metadata <- metadata[,metadata_cols_filter, drop=FALSE] + print(metadata) + + if (!"grpid" %in% colnames(metadata)){ + metadata$grpid <- 1:nrow(metadata) + } + + print(metadata) + + } + } + + +if (is.null(opt$metadata_cols) || opt$metadata_cols==''){ + metadata_cols <- NULL +}else{ + metadata_cols <- opt$metadata_cols + +} + + if(is.null(opt$adduct_split)){ adduct_split <- FALSE }else{ @@ -40,21 +66,37 @@ xcms_groupids <- trimws(strsplit(opt$xcms_groupids, ',')[[1]]) } +if (opt$include_adducts=='None'){ + include_adducts <- '' +}else{ + include_adducts <- opt$include_adducts + include_adducts <- gsub("__ob__", "[", include_adducts) + include_adducts <- gsub("__cb__", "]", include_adducts) + include_adducts <- trimws(include_adducts) + + include_adducts <- gsub(",", " ", include_adducts) + +} + + if(is.null(opt$filter)){ filter <- FALSE }else{ filter <- TRUE } + + msPurity::createMSP(pa, msp_file_pth = file.path(opt$out_dir, 'lcmsms_spectra.msp'), metadata = metadata, - metadata_cols = opt$metadata_cols, + metadata_cols = metadata_cols, method = opt$method, adduct_split = adduct_split, xcms_groupids = xcms_groupids, filter = filter, intensity_ra=opt$intensity_ra, + include_adducts=include_adducts, msp_schema=opt$msp_schema) print('msp created') diff -r 4b3b0f5a55d9 -r 5dd61e94d70d createMSP.xml --- a/createMSP.xml Thu Jun 27 12:34:09 2019 -0400 +++ b/createMSP.xml Fri Sep 13 11:53:46 2019 -0400 @@ -16,7 +16,8 @@ #if $metadata_cond.metadata_select == "true" --metadata "$metadata_cond.metadata" --metadata_cols "$metadata_cond.metadata_cols" - --adduct_split "$metadata_cond.adduct_split" + --metadata_cols_filter "$metadata_cond.metadata_cols_filter" + #end if #if $xcms_group_cond.xcms_group_select == "true" @@ -24,9 +25,11 @@ #end if $filter + $adduct_split --msp_schema "$msp_schema" --intensity_ra "$intensity_ra" + --include_adducts "$include_adducts" --out_dir '.' ]]> @@ -51,14 +54,16 @@ + help="Metadata for each grouped XCMS feature, e.g. could be the adduct calculated from CAMERA "/> + + - - - + + + @@ -87,57 +92,47 @@ - + + + + + + + + + + + + + + + + + + - - - - - + - - - - - + - - - - - - - - - - - - - - - - - - - - - - - + - 1.11.3 + 1.11.4 0.2.5 @@ -107,17 +107,15 @@ token_user="True" token_mspuritydatalib="False" token_msp="False" token_help=""> - + + - - + - - + - diff -r 4b3b0f5a55d9 -r 5dd61e94d70d purityA.R --- a/purityA.R Thu Jun 27 12:34:09 2019 -0400 +++ b/purityA.R Fri Sep 13 11:53:46 2019 -0400 @@ -15,7 +15,8 @@ make_option("--mostIntense", action="store_true"), make_option("--plotP", action="store_true"), make_option("--nearest", action="store_true"), - make_option("--cores", default=4) + make_option("--cores", default=4), + make_option("--ppmInterp", default=7) ) opt <- parse_args(OptionParser(option_list=option_list)) @@ -97,7 +98,8 @@ ilim = opt$ilim, mzRback = "pwiz", isotopes = isotopes, - im = im) + im = im, + ppmInterp = opt$ppmInterp) if (!is.null(opt$galaxy_names)){ diff -r 4b3b0f5a55d9 -r 5dd61e94d70d spectralMatching.R --- a/spectralMatching.R Thu Jun 27 12:34:09 2019 -0400 +++ b/spectralMatching.R Fri Sep 13 11:53:46 2019 -0400 @@ -2,13 +2,18 @@ library(msPurityData) library(optparse) print(sessionInfo()) - +# load in library spectra config +source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } +source_local("dbconfig.R") option_list <- list( make_option(c("-o", "--outDir"), type="character"), make_option("--q_dbPth", type="character"), make_option("--l_dbPth", type="character"), + make_option("--q_dbType", type="character", default=NA), + make_option("--l_dbType", type="character", default=NA), + make_option("--q_msp", type="character", default=NA), make_option("--l_msp", type="character", default=NA), @@ -98,23 +103,23 @@ if(!is.null(opt$q_defaultDb)){ q_dbPth <- system.file("extdata", "library_spectra", "library_spectra.db", package="msPurityData") -}else if (!is.null(opt$q_dbPth)){ + q_dbType <- 'sqlite' +}else if (!opt$q_dbType=='local_config'){ + q_dbType <- opt$q_dbType q_dbPth <- opt$q_dbPth -}else{ - message('No query database available') - exit() } if(!is.null(opt$l_defaultDb)){ l_dbPth <- system.file("extdata", "library_spectra", "library_spectra.db", package="msPurityData") -}else if (!is.null(opt$l_dbPth)){ + l_dbType <- 'sqlite' +}else if (!opt$l_dbType=='local_config'){ + l_dbType <- opt$l_dbType l_dbPth <- opt$l_dbPth -}else{ - message('No library database available') - exit() } + + q_polarity <- extractMultiple(opt$q_polarity) l_polarity <- extractMultiple(opt$l_polarity) @@ -190,9 +195,7 @@ -sm <- msPurity::spectralMatching(q_dbPth = q_dbPth, - l_dbPth = l_dbPth, - +sm <- msPurity::spectralMatching( q_purity = opt$q_purity, l_purity = opt$l_purity, @@ -236,7 +239,24 @@ copyDb=copyDb, updateDb=updateDb, - outPth = "db_with_spectral_matching.sqlite" + outPth = "db_with_spectral_matching.sqlite", + + q_dbPth = q_dbPth, + q_dbType = q_dbType, + q_dbName = q_dbName, + q_dbHost = q_dbHost, + q_dbUser = q_dbUser, + q_dbPass = q_dbPass, + q_dbPort = q_dbPort, + + l_dbPth = l_dbPth, + l_dbType = l_dbType, + l_dbName = l_dbName, + l_dbHost = l_dbHost, + l_dbUser = l_dbUser, + l_dbPass = l_dbPass, + l_dbPort = l_dbPort + ) diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/averageFragSpectra_output_all.RData Binary file test-data/averageFragSpectra_output_all.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/averageFragSpectra_output_all_only.RData Binary file test-data/averageFragSpectra_output_all_only.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/averageFragSpectra_output_inter.RData Binary file test-data/averageFragSpectra_output_inter.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/averageFragSpectra_output_intra.RData Binary file test-data/averageFragSpectra_output_intra.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_combined_annotations.sqlite Binary file test-data/combineAnnotations_combined_annotations.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_combined_annotations.tsv --- a/test-data/combineAnnotations_combined_annotations.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/combineAnnotations_combined_annotations.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,43 +1,107 @@ -"grpid" "inchikey" "grp_name" "mz" "rt" "fragmentation_acquistion_num" "mean_precursor_ion_purity" "name" "exact_mass" "molecular_formula" "pubchem_cids" "kegg_ids" "kegg_drug" "kegg_brite1" "kegg_brite2" "id" "accession" "sirius_id" "sirius_score" "sirius_wscore" "metfrag_id" "metfrag_score" "metfrag_wscore" "sm_lpid" "sm_mid" "sm_score" "sm_wscore" "probmetab_id" "probmetab_score" "probmetab_wscore" "wscore" "rank" -1 "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "Glycine" "75.032" "C2H5NO2" "750,5257127" "C00037,D00011" "D00011" "Compounds with biological roles [BR:br08001]" " Peptides" NA NA 0 "0" 0 7 0 0 0 0 0 0 0 "0" 0 0 1 -1 "HNJBEVLQSNELDL-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "2-Pyrrolidinone" "85.053" "C4H7NO" "12025" NA NA NA NA NA NA 0 "0" 0 2 0 0 0 0 0 0 0 "0" 0 0 1 -1 "QQZWEECEMNQSTG-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "ETHYL NITRITE" "75.032" "C2H5NO2" "8026" NA NA NA NA NA NA 0 "0" 0 9 0 0 0 0 0 0 0 "0" 0 0 1 -1 "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "Acetohydroxamic acid" "75.032" "C2H5NO2" "1990" "C06808,D00220" "D00220" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" " G GENITO URINARY SYSTEM AND SEX HORMONES" NA NA 0 "0" 0 8 0 0 0 0 0 0 0 "0" 0 0 1 -1 "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "Dimethyl sulfoxide" "78.014" "C2H6OS" "679" "C11143" NA "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" " G GENITO URINARY SYSTEM AND SEX HORMONES" NA NA 0 "0" 0 10 1 0.25 0 0 0 0 0 "0" 0 0.25 2 -1 "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "Acetone cyanohydrin" "85.053" "C4H7NO" "6406" "C02659" NA NA NA NA NA 0 "0" 0 3 1 0.25 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "M102T258" 102.091560881174 257.559594 NA NA "3-tritiopyrrolidine" "73.082" "C4H9N" "18440991" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-DICFDUPASA-N" "M102T258" 102.091560881174 257.559594 NA NA "3,3-dideuteriopyrrolidine" "73.086" "C4H9N" "57608708" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-DYCDLGHISA-N" "M102T258" 102.091560881174 257.559594 NA NA "N-deuteropyrrolidine" "72.08" "C4H9N" "12196050" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "M102T258" 102.091560881174 257.559594 NA NA "pyrrolidine-d8" "79.124" "C4H9N" "129715569" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-KHORGVISSA-N" "M102T258" 102.091560881174 257.559594 NA NA "ACM42403258" "75.099" "C4H9N" "12196049" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "M102T258" 102.091560881174 257.559594 NA NA "1,2,2,3,3,4,4,5,5-nonadeuteriopyrrolidine" "80.13" "C4H9N" "60135501" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "M102T258" 102.091560881174 257.559594 NA NA "(513C)azolidine" "72.077" "C4H9N" "11062297" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "M102T258" 102.091560881174 257.559594 NA NA "3,3,4,4-tetradeuteriopyrrolidine" "75.099" "C4H9N" "57608709" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-MICDWDOJSA-N" "M102T258" 102.091560881174 257.559594 NA NA "3-deuteriopyrrolidine" "72.08" "C4H9N" "12196046" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-MNYXATJNSA-N" "M102T258" 102.091560881174 257.559594 NA NA "1-tritiopyrrolidine" "73.082" "C4H9N" "57750053" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "M102T258" 102.091560881174 257.559594 NA NA "2,2,3-trideuteriopyrrolidine" "74.092" "C4H9N" "90927493" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "M102T258" 102.091560881174 257.559594 NA NA "2,2-dideuteriopyrrolidine" "73.086" "C4H9N" "57608710" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-SVYQBANQSA-N" "M102T258" 102.091560881174 257.559594 NA NA "Pyrrolidine-2,2,3,3,4,4,5,5-d8" "79.124" "C4H9N" "12196044" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "M102T258" 102.091560881174 257.559594 NA NA "PYRROLIDINE" "71.073" "C4H9N" "31268" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "M102T258" 102.091560881174 257.559594 NA NA "pyrrolidinium" "72.081" "C4H10N+" "3613359,20463768" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "M102T258" 102.091560881174 257.559594 NA NA "2-deuteriopyrrolidine" "72.08" "C4H9N" "91312985" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -1 "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "M102T258" 102.091560881174 257.559594 NA NA "(514C)azolidine" "73.077" "C4H9N" "53660610" NA NA NA NA NA NA 1 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 2 -2 "IAZDPXIOMUYVGZ-BMQYTIHCSA-N" "M103T144" 103.054435681307 144.144549 NA NA "trideuterio(deuteriomethylsulfinyl)methane" "82.039" "C2H6OS" "90811807" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-CNRUNOGKSA-N" "M103T144" 103.054435681307 144.144549 NA NA "methylsulfinyl(tritio)methane" "80.022" "C2H6OS" "10103116" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-DICFDUPASA-N" "M103T144" 103.054435681307 144.144549 NA NA "dideuterio(methylsulfinyl)methane" "80.026" "C2H6OS" "21022526" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-FIBGUPNXSA-N" "M103T144" 103.054435681307 144.144549 NA NA "trideuterio(methylsulfinyl)methane" "81.033" "C2H6OS" "90817578" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-KLFIIISESA-N" "M103T144" 103.054435681307 144.144549 NA NA "Dimethyl-13C2, d6 sulfoxide, 99 atom % 13C, 99 atom % D" "86.058" "C2H6OS" "76973052" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-KPAILUHGSA-N" "M103T144" 103.054435681307 144.144549 NA NA "trideuterio(dideuteriomethylsulfinyl)methane" "83.045" "C2H6OS" "12264368" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-MICDWDOJSA-N" "M103T144" 103.054435681307 144.144549 NA NA "deuterio(methylsulfinyl)methane" "79.02" "C2H6OS" "18594457" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-QDNHWIQGSA-N" "M103T144" 103.054435681307 144.144549 NA NA "deuteromethyl sulfoxide" "80.026" "C2H6OS" "20719893" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "M103T144" 103.054435681307 144.144549 NA NA "Dimethyl sulfoxide" "78.014" "C2H6OS" "679" "C11143" NA "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" " G GENITO URINARY SYSTEM AND SEX HORMONES" NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-UHFFFAOYSA-O" "M103T144" 103.054435681307 144.144549 NA NA "hydron;methylsulfinylmethane" "79.022" "C2H7OS+" "20151975,22345572" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-VXAPJIEMSA-N" "M103T144" 103.054435681307 144.144549 NA NA "trideuterio(trideuteriomethylsulfinyl)(113C)methane" "85.055" "C2H6OS" "57247813" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-WFGJKAKNSA-N" "M103T144" 103.054435681307 144.144549 NA NA "Dimethyl sulfoxide-d6" "84.052" "C2H6OS" "75151" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-ZCWHFVSRSA-N" "M103T144" 103.054435681307 144.144549 NA NA "Dimethyl sulfoxide-12C2" "78.014" "C2H6OS" "71309204" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -2 "IAZDPXIOMUYVGZ-ZDOIIHCHSA-N" "M103T144" 103.054435681307 144.144549 NA NA "Dimethyl sulfoxide-13C2" "80.021" "C2H6OS" "12206145" NA NA NA NA NA NA 2 "1.0" 0.25 0 0 0 0 0 0 0 0 "0" 0 0.25 1 -14 "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "M113T81" 113.035283604395 80.50932 "604,596,667" 0.824 "Uracil" "112.027" "C4H4N2O2" "1174,5274267" "C00106,D00027" "D00027" "Compounds with biological roles [BR:br08001]" " Nucleic acids" 1 "PR100037" 0 "0" 0 0 0 0 1 1 0.942265459948335 0.376906183979334 0 "0" 0 0.376906183979334 1 -24 "TWBYWOBDOCUKOW-UHFFFAOYSA-N" "M121T41" 120.968215882206 41.0266044 NA NA "Isonicotinic acid" "123.032" "C6H5NO2" "5922" "C07446" NA NA NA NA NA 0 "0" 0 0 0 0 0 0 0 0 6 "0.235" 0.0235 0.0235 1 -24 "SIOXPEMLGUPBBT-UHFFFAOYSA-N" "M121T41" 120.968215882206 41.0266044 NA NA "Picolinic acid" "123.032" "C6H5NO2" "1018" "C10164" NA "Phytochemical compounds [BR:br08003]" " Alkaloids" NA NA 0 "0" 0 0 0 0 0 0 0 0 5 "0.24" 0.024 0.024 2 -24 "LQNUZADURLCDLV-UHFFFAOYSA-N" "M121T41" 120.968215882206 41.0266044 NA NA "Nitrobenzene" "123.032" "C6H5NO2" "7416" "C06813" NA "Carcinogens [BR:br08008]" " Group 2B: Possibly carcinogenic to humans" NA NA 0 "0" 0 0 0 0 0 0 0 0 4 "0.242" 0.0242 0.0242 3 -24 "PVNIIMVLHYAWGP-UHFFFAOYSA-N" "M121T41" 120.968215882206 41.0266044 NA NA "Nicotinate" "123.032" "C6H5NO2" "938,117629482" "C00253,D00049" "D00049" "Compounds with biological roles [BR:br08001]" " Vitamins and Cofactors" NA NA 0 "0" 0 0 0 0 0 0 0 0 3 "0.283" 0.0283 0.0283 4 +"grpid" "grp_name" "mz" "rt" "inchikey" "inchi" "inchikey..7" "inchikey1" "inchikey2" "inchikey3" "name" "exact_mass" "molecular_formula" "pubchem_cids" "kegg_cids" "kegg_brite" "kegg_drugs" "hmdb_ids" "hmdb_bio_custom_flag" "hmdb_drug_flag" "biosim_max_count" "biosim_hmdb_ids" "fragmentation_acquistion_num" "mean_precursor_ion_purity" "accession" "sirius_score" "sirius_wscore" "metfrag_score" "metfrag_wscore" "sm_score" "sm_wscore" "probmetab_score" "probmetab_wscore" "ms1_lookup_score" "ms1_lookup_wscore" "biosim_max_score" "biosim_wscore" "wscore" "rank" "adduct_overall" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "N" "DL-Proline" 115.063328534 "C5H9NO2" "614,25246272" "C16435" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 "CCMSLIB00000577898" "1.0" 0.2 0.9 0.18 0.87867085623127 0.263601256869381 "0" 0 0 0 1 0.25 0.893601256869381 1 "[M+H]+,M+H" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-AZXPZELESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1" "ONIBWKKTOPOVIA-AZXPZELESA-N" "ONIBWKKTOPOVIA" "AZXPZELESA" "N" "" 116.066683369 "C5H9NO2" "10290769" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "N" "L-Pro" 115.063328534 "C5H9NO2" "145742,6971047" "C00148" "Compounds with biological roles [BR:br08001]" "D00035" "HMDB0000162" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+2,2+2,3+2,4+2,5+2" "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "ONIBWKKTOPOVIA" "GIZBTRSZSA" "N" "L-PROLINE, [U-14C]" 125.0795385 "C5H9NO2" "12210869" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,4+1,6+1/t1?,4-" "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "ONIBWKKTOPOVIA" "GTTLGWSSSA" "N" "SCHEMBL16945363" 119.07334984 "C5H9NO2" "118264374" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+1" "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "ONIBWKKTOPOVIA" "HOSYLAQJSA" "N" "DL-Proline-1-13C" 116.066683369 "C5H9NO2" "59340910" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "ONIBWKKTOPOVIA" "IDEBNGHGSA" "N" "SCHEMBL18875607" 121.0771376 "C5H9NO2" "129148531" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1" "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "ONIBWKKTOPOVIA" "IXBOUXNVSA" "N" "" 116.066683369 "C5H9NO2" "100915807" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i6+1" "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "ONIBWKKTOPOVIA" "JGTYJTGKSA" "N" "L-Proline-15N" 116.06036343 "C5H9NO2" "71310239" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1" "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "ONIBWKKTOPOVIA" "JRGPAWSWSA" "N" "L-Proline-13C5" 120.08010271 "C5H9NO2" "71309553" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1" "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "ONIBWKKTOPOVIA" "LCBCNYHZSA" "N" "" 116.066683369 "C5H9NO2" "76973027" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1" "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "ONIBWKKTOPOVIA" "OUBTZVSYSA" "N" "DL-Proline-4-13C" 116.066683369 "C5H9NO2" "16217530" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "ONIBWKKTOPOVIA" "OZJLVGIFSA" "N" "" 118.0670731 "C5H9NO2" "16054089" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "N" "" 118.0670731 "C5H9NO2" "10701817" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PMCDIQQISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T/t1?,4-" "ONIBWKKTOPOVIA-PMCDIQQISA-N" "ONIBWKKTOPOVIA" "PMCDIQQISA" "N" "" 117.072 "C5H9NO2" "101592209" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i6+1" "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "ONIBWKKTOPOVIA" "PTQBSOBMSA" "N" "SCHEMBL10141185" 116.06036343 "C5H9NO2" "59340908" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+2" "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "ONIBWKKTOPOVIA" "QRTGCQPVSA" "N" "SCHEMBL3091437" 117.06657052 "C5H9NO2" "12210872" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+2" "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "ONIBWKKTOPOVIA" "RHRFEJLCSA" "N" "L-Proline-UL-14C hydrochloride, >=98% (Radiochemical Purity, HPLC), aqueous ethanol solution" 117.06657052 "C5H9NO2" "16219853" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "N" "(2R)-pyrrolidin-1-ium-2-carboxylate" 115.063 "C5H9NO2" "8988,6971012" "C00763" "Compounds with biological roles [BR:br08001]" "" "HMDB0003411" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SETFFETJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2+1,5+1" "ONIBWKKTOPOVIA-SETFFETJSA-N" "ONIBWKKTOPOVIA" "SETFFETJSA" "N" "" 117.0700382 "C5H9NO2" "44557099" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SFIIULIVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5-1" "ONIBWKKTOPOVIA-SFIIULIVSA-N" "ONIBWKKTOPOVIA" "SFIIULIVSA" "N" "AC1L9P11" 114.0747611 "C5H9NO2" "450588" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+1" "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "ONIBWKKTOPOVIA" "TXZHAAMZSA" "N" "L-Proline-1-13C" 116.066683369 "C5H9NO2" "16217408" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "ONIBWKKTOPOVIA" "VMGGCIAMSA" "N" "SCHEMBL18875489" 118.0670731 "C5H9NO2" "129148415" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNFUZYCESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i5+1" "ONIBWKKTOPOVIA-VNFUZYCESA-N" "ONIBWKKTOPOVIA" "VNFUZYCESA" "N" "D-Proline-1-13C" 116.066683369 "C5H9NO2" "71309447" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "ONIBWKKTOPOVIA" "WAPLMMNXSA" "N" "D-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71751801" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i7+2" "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "ONIBWKKTOPOVIA" "WGGUOBTBSA" "N" "" 117.06757353 "C5H9NO2" "58083591,123600984" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "ONIBWKKTOPOVIA" "XAFSXMPTSA" "N" "L-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71310238" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 1 0.25 0.45 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "O" "" 116.071153566 "C5H10NO2+" "5460775,68326741,135040994" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3-,4+/m1" "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "ONIBWKKTOPOVIA" "ITEPJMEFSA" "N" "" 116.06960528 "C5H9NO2" "10630463" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2?,4-" "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "ONIBWKKTOPOVIA" "KRGXXEMVSA" "N" "" 116.07 "C5H9NO2" "25240454" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2-,4-" "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "ONIBWKKTOPOVIA" "OFHXNXSMSA" "N" "" 116.06960528 "C5H9NO2" "10855425" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QOOYSLLASA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3?,4-" "ONIBWKKTOPOVIA-QOOYSLLASA-N" "ONIBWKKTOPOVIA" "QOOYSLLASA" "N" "" 116.07 "C5H9NO2" "42621034" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QYKNYGDISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4D" "ONIBWKKTOPOVIA-QYKNYGDISA-N" "ONIBWKKTOPOVIA" "QYKNYGDISA" "N" "DL-Proline-2-d1" 116.06960528 "C5H9NO2" "59340909" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "O" "SCHEMBL20723608" 116.071153566 "C5H10NO2+" "5231966,77479960" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T,2T/t1?,2?,4-" "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "ONIBWKKTOPOVIA" "GDYNRSRVSA" "N" "3,4-bistritioproline" 119.079777033 "C5H9NO2" "12210873" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2-,4+/m1" "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "ONIBWKKTOPOVIA" "HRCSTIOUSA" "N" "" 117.075882026 "C5H9NO2" "11499207" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2T,4T/t2?,4-" "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "ONIBWKKTOPOVIA" "JQZHSJCGSA" "N" "" 119.079777033 "C5H9NO2" "12210870" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "O" "" 119.07489813 "C5H10NO2+" "10701816" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D,2D" "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "ONIBWKKTOPOVIA" "QDNHWIQGSA" "N" "SCHEMBL11723704" 117.075882026 "C5H9NO2" "88822950" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RVQWGROCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1T,2T" "ONIBWKKTOPOVIA-RVQWGROCSA-N" "ONIBWKKTOPOVIA" "RVQWGROCSA" "N" "SCHEMBL11719819" 119.079777033 "C5H9NO2" "88822544" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "O" "D-prolinium" 116.071153566 "C5H10NO2+" "5460772" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2?,4-" "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "ONIBWKKTOPOVIA" "SRVZCWNMSA" "N" "" 117.076 "C5H9NO2" "25240677" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D/t1?,2?,4-" "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "ONIBWKKTOPOVIA" "WRHOHBQNSA" "N" "SCHEMBL11723699" 117.076 "C5H9NO2" "12210862" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3-,4+/m1" "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "ONIBWKKTOPOVIA" "DGLZGNQDSA" "N" "" 118.082158771 "C5H9NO2" "11051626" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D2" "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "ONIBWKKTOPOVIA" "FMMSUUDPSA" "N" "3,3-dideuteroproline" 117.075882026 "C5H9NO2" "102187625" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D2,4D" "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "ONIBWKKTOPOVIA" "KIZNEYSQSA" "N" "L-Proline-2,5,5-d3" 118.082158771 "C5H9NO2" "89872831" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i3D2,4D" "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "ONIBWKKTOPOVIA" "LTDLRDEHSA" "N" "L-Proline-2,5,5-d3, 98 atom % D, 97%" 118.082158771 "C5H9NO2" "124202871" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHMILCFJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3+,4+/m1" "ONIBWKKTOPOVIA-OHMILCFJSA-N" "ONIBWKKTOPOVIA" "OHMILCFJSA" "N" "" 118.082158771 "C5H9NO2" "25241136" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3+1D2" "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "ONIBWKKTOPOVIA" "PPHVBSBQSA" "N" "" 118.079236861 "C5H9NO2" "101255034" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VSDVZINISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1?,2?,3?,4-" "ONIBWKKTOPOVIA-VSDVZINISA-N" "ONIBWKKTOPOVIA" "VSDVZINISA" "N" "" 118.082 "C5H9NO2" "25240827" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DYCDLGHISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i/hD" "ONIBWKKTOPOVIA-DYCDLGHISA-N" "ONIBWKKTOPOVIA" "DYCDLGHISA" "N" "SCHEMBL2756286" 116.06960528 "C5H9NO2" "87431337" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i/hD" "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "ONIBWKKTOPOVIA" "FQXRHUMFSA" "N" "deutero-d-proline" 116.06960528 "C5H9NO2" "129689560" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FVSUZMELSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hT" "ONIBWKKTOPOVIA-FVSUZMELSA-N" "ONIBWKKTOPOVIA" "FVSUZMELSA" "N" "" 117.071552784 "C5H9NO2" "54159348" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD" "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "ONIBWKKTOPOVIA" "YZRVCBOHSA" "N" "deuteroproline" 116.06960528 "C5H9NO2" "12210865" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "M" "L-prolinate" 114.055503502 "C5H8NO2-" "5460776" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "M" "(2R)-pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460773" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "M" "pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460770" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "ONIBWKKTOPOVIA" "BFEYZEMLSA" "N" "" 122.107265755 "C5H9NO2" "102351655" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/hD/t2?,4-" "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "ONIBWKKTOPOVIA" "BQNZLWMBSA" "N" "d3-proline" 118.082158771 "C5H9NO2" "134818146" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "ONIBWKKTOPOVIA" "BWEKNVLDSA" "N" "SCHEMBL18875490" 128.12107483 "C5H9NO2" "129148416" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1" "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "ONIBWKKTOPOVIA" "DHWWSWJHSA" "N" "" 127.12403993 "C5H9NO2" "101520009" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2?,3?,4-" "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "ONIBWKKTOPOVIA" "IJDGHPMYSA" "N" "" 119.088435517 "C5H9NO2" "57616909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hTD" "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "ONIBWKKTOPOVIA" "JUYFNQAYSA" "N" "SCHEMBL13117730" 118.077829529 "C5H9NO2" "59539825" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KICNZHNUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD2" "ONIBWKKTOPOVIA-KICNZHNUSA-N" "ONIBWKKTOPOVIA" "KICNZHNUSA" "N" "" 117.075882026 "C5H9NO2" "102018542" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2-,3+,4-" "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "ONIBWKKTOPOVIA" "OHXCBXKRSA" "N" "SCHEMBL12305730" 119.088435517 "C5H9NO2" "88901888" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "ONIBWKKTOPOVIA" "OXZJVQSUSA" "N" "L-Proline-13C5,15N,2,3,3,4,4,5,5-d7, 98 atom % D, 98 atom % 15N, 99 atom % 13C, 95% (CP)" 128.12107483 "C5H9NO2" "124202790" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D2,3D2/t1-,4-" "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "ONIBWKKTOPOVIA" "OYYOGNGZSA" "N" "SCHEMBL16945378" 120.094712263 "C5H9NO2" "118264386" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "ONIBWKKTOPOVIA" "PJDIGCCDSA" "N" "" 122.107265755 "C5H9NO2" "76974064" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2-,3+,4-" "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "ONIBWKKTOPOVIA" "QQTTXZKSSA" "N" "SCHEMBL12305746" 124.09888975 "C5H9NO2" "88901902" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2?,3?,4-" "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "ONIBWKKTOPOVIA" "QSBWZAQZSA" "N" "" 124.099 "C5H9NO2" "57616916" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SLJODTCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1-,2+,4+/m1" "ONIBWKKTOPOVIA-SLJODTCNSA-N" "ONIBWKKTOPOVIA" "SLJODTCNSA" "N" "SCHEMBL12305738" 119.088435517 "C5H9NO2" "88901895" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1?,2?,4-" "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "ONIBWKKTOPOVIA" "UBBKNGMPSA" "N" "" 119.088435517 "C5H9NO2" "57616954" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "ONIBWKKTOPOVIA" "VNEWRNQKSA" "N" "" 122.107265755 "C5H9NO2" "122164811" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2-,4-" "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "ONIBWKKTOPOVIA" "XQRIOMIJSA" "N" "SCHEMBL12305778" 125.10224459 "C5H9NO2" "88901909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2?,4-" "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "ONIBWKKTOPOVIA" "ZYXKZDFDSA" "N" "" 125.102 "C5H9NO2" "57616951" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "IAZDPXIOMUYVGZ" "UHFFFAOYSA" "N" "dimethyl sulfoxide" 78.01393599 "C2H6OS" "679" "C11143" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D01043" "HMDB0002151" "True" "True" 2 "HMDB0002151" "277,343,409,410" 0.99 NA "0" 0 0.8 0.16 0 0 "0" 0 0 0 1 0.25 0.41 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D,4D/hD" "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "ONIBWKKTOPOVIA" "BBKVAIMGSA" "N" "" 122.107 "C5H9NO2" "131698612" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.7778 0.19445 0.39445 10 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D,4D/hD/t3?,4-" "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "ONIBWKKTOPOVIA" "YIKKUXJFSA" "N" "d7-proline" 122.107265755 "C5H9NO2" "129844038" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 "0" 0 0 0 0.7778 0.19445 0.39445 10 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "DHMQDGOQFOQNFH" "UHFFFAOYSA" "N" "2-azaniumylacetate" 75.032 "C2H5NO2" "750,5257127" "C00037" "Compounds with biological roles [BR:br08001]" "D00011" "HMDB0000123" "True" "False" 7 "HMDB0000123" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "HNJBEVLQSNELDL-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" "HNJBEVLQSNELDL-UHFFFAOYSA-N" "HNJBEVLQSNELDL" "UHFFFAOYSA" "N" "2-Pyrrolidinone" 85.05276385 "C4H7NO" "12025" "" "" "" "HMDB0002039" "True" "False" 2 "HMDB0002039" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "QQZWEECEMNQSTG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3" "QQZWEECEMNQSTG-UHFFFAOYSA-N" "QQZWEECEMNQSTG" "UHFFFAOYSA" "N" "ETHYL NITRITE" 75.032028405 "C2H5NO2" "8026" "" "" "" "HMDB0031239" "True" "False" 2 "HMDB0031239" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1T" "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "RWRDLPDLKQPQOW" "CNRUNOGKSA" "N" "" 73.081723544 "C4H9N" "18440991" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+1" "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "RWRDLPDLKQPQOW" "LBPDFUHNSA" "N" "" 72.077 "C4H9N" "11062297" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MICDWDOJSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D" "RWRDLPDLKQPQOW-MICDWDOJSA-N" "RWRDLPDLKQPQOW" "MICDWDOJSA" "N" "" 72.08 "C4H9N" "12196046" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "N" "PYRROLIDINE" 71.073499295 "C4H9N" "31268" "" "" "" "HMDB0031641" "True" "False" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+2" "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "RWRDLPDLKQPQOW" "YZRHJBSPSA" "N" "" 73.077 "C4H9N" "53660610" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 1 0.25 0.25 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "O" "" 72.081324327 "C4H10N+" "3613359,20463768" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.9524 0.2381 0.2381 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D" "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "RWRDLPDLKQPQOW" "WFVSFCRTSA" "N" "" 72.07977604 "C4H9N" "91312985" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.9524 0.2381 0.2381 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DICFDUPASA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2" "RWRDLPDLKQPQOW-DICFDUPASA-N" "RWRDLPDLKQPQOW" "DICFDUPASA" "N" "" 73.086052786 "C4H9N" "57608708" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.9091 0.227275 0.227275 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DYCDLGHISA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hD" "RWRDLPDLKQPQOW-DYCDLGHISA-N" "RWRDLPDLKQPQOW" "DYCDLGHISA" "N" "N-deuteropyrrolidine" 72.07977604 "C4H9N" "12196050" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KHORGVISSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2,4D2" "RWRDLPDLKQPQOW-KHORGVISSA-N" "RWRDLPDLKQPQOW" "KHORGVISSA" "N" "ACM42403258" 75.098606278 "C4H9N" "12196049" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MNYXATJNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hT" "RWRDLPDLKQPQOW-MNYXATJNSA-N" "RWRDLPDLKQPQOW" "MNYXATJNSA" "N" "" 73.081723544 "C4H9N" "57750053" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2" "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "RWRDLPDLKQPQOW" "SMZGMGDZSA" "N" "" 73.086052786 "C4H9N" "57608710" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2" "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "RWRDLPDLKQPQOW" "LNLMKGTHSA" "N" "" 75.098606278 "C4H9N" "57608709" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8333 0.208325 0.208325 15 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D,3D2" "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "RWRDLPDLKQPQOW" "QAOQSSEZSA" "N" "" 74.092329532 "C4H9N" "90927493" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8 0.2 0.2 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SVYQBANQSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2" "RWRDLPDLKQPQOW-SVYQBANQSA-N" "RWRDLPDLKQPQOW" "SVYQBANQSA" "N" "Pyrrolidine-2,2,3,3,4,4,5,5-d8" 79.123713262 "C4H9N" "12196044" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.8 0.2 0.2 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D,4D2/hD" "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "RWRDLPDLKQPQOW" "HJOWPTDZSA" "N" "pyrrolidine-d8" 79.123713262 "C4H9N" "129715569" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2/hD" "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "RWRDLPDLKQPQOW" "KLRAWXKOSA" "N" "" 80.12999001 "C4H9N" "60135501" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 "0" 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "MWFMGBPGAXYFAR" "UHFFFAOYSA" "N" "ACETONE CYANOHYDRIN" 85.05276385 "C4H7NO" "6406" "C02659" "" "" "HMDB0060427" "False" "False" 0 "HMDB0031456" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 "0" 0 0 0 0.6923 0.173075 0.173075 18 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "RRUDCFGSUDOHDG" "UHFFFAOYSA" "N" "acetohydroxamic acid" 75.032028405 "C2H5NO2" "1990" "C06808" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D00220" "HMDB0014691" "False" "True" 0 "HMDB0003338" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 "0" 0 0 0 0.5455 0.136375 0.136375 19 "[M+H]+" +14 "M118T48" 118.086386443874 48.4842492312617 "XYLMUPLGERFSHI-UHFFFAOYSA-N" "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" "XYLMUPLGERFSHI-UHFFFAOYSA-N" "XYLMUPLGERFSHI" "UHFFFAOYSA" "N" "alpha-Methylstyrene" 118.078250322 "C9H10" "7407" "C14395" "Carcinogens [BR:br08008]" "" "HMDB0059899" "False" "False" 6 "HMDB0029641" NA NA NA "0" 0 0 0 0 0 "0.512" 0 0 0 0.8889 0.222225 0.222225 1 "" +17 "M121T41" 120.96735318119 41.0233512693484 "PVNIIMVLHYAWGP-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "PVNIIMVLHYAWGP-UHFFFAOYSA-N" "PVNIIMVLHYAWGP" "UHFFFAOYSA" "N" "SCHEMBL16147135" 123.032028405 "C6H5NO2" "938,117629482" "C00253" "Compounds with biological roles [BR:br08001]" "D00049" "HMDB0001488" "True" "True" 6 "HMDB0001488" NA NA NA "0" 0 0 0 0 0 "0.283" 0 0 0 1 0.25 0.25 1 "" +17 "M121T41" 120.96735318119 41.0233512693484 "SIOXPEMLGUPBBT-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" "SIOXPEMLGUPBBT-UHFFFAOYSA-N" "SIOXPEMLGUPBBT" "UHFFFAOYSA" "N" "picolinic acid" 123.032028405 "C6H5NO2" "1018" "C10164" "Phytochemical compounds [BR:br08003]" "" "HMDB0002243" "True" "False" 6 "HMDB0002243" NA NA NA "0" 0 0 0 0 0 "0.24" 0 0 0 1 0.25 0.25 1 "" +17 "M121T41" 120.96735318119 41.0233512693484 "TWBYWOBDOCUKOW-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)" "TWBYWOBDOCUKOW-UHFFFAOYSA-N" "TWBYWOBDOCUKOW" "UHFFFAOYSA" "N" "ISONICOTINIC ACID" 123.032028405 "C6H5NO2" "5922" "C07446" "" "" "HMDB0060665" "False" "False" 7 "HMDB0001488" NA NA NA "0" 0 0 0 0 0 "0.235" 0 0 0 0.9333 0.233325 0.233325 2 "" +17 "M121T41" 120.96735318119 41.0233512693484 "LQNUZADURLCDLV-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" "LQNUZADURLCDLV-UHFFFAOYSA-N" "LQNUZADURLCDLV" "UHFFFAOYSA" "N" "NITROBENZENE" 123.032028405 "C6H5NO2" "7416" "C06813" "Carcinogens [BR:br08008]" "" "HMDB0041950" "False" "False" 2 "HMDB0001232" NA NA NA "0" 0 0 0 0 0 "0.242" 0 0 0 0.7667 0.191675 0.191675 3 "" +27 "M132T74" 132.101827517612 73.554846736017 "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "AGPKZVBTJJNPAG" "UHFFFAOYSA" "N" "2-ammonio-3-methylpentanoate" 131.09462866 "C6H13NO2" "791,57397079" "C16434" "" "" "HMDB0033923" "True" "False" 18 "HMDB0000172" "478,547,616,475,541,607" 1 "CE000616" "0" 0 0 0 0.940890528192141 0.282267158457642 "0" 0 0 0 1 0.25 0.532267158457642 1 "[M+H]+" diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_input_beams.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/combineAnnotations_input_beams.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -0,0 +1,7 @@ +name mz rt intensity exact_mass ppm_error adduct C H N O P S molecular_formula compound_name compound_id +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 L-Proline HMDB0000162 +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Phosphorus HMDB0001315 +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 D-Proline HMDB0003411 +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Acetamidopropanal HMDB0012880 +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 4-Amino-2-methylenebutanoic acid HMDB0030409 +M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Pterolactam HMDB0034208 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_input_metfrag.tsv --- a/test-data/combineAnnotations_input_metfrag.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/combineAnnotations_input_metfrag.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,16 +1,8 @@ -UID grpid CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed SMILES Score -19-1-1497 1 NA NA 0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 CC(C)(O)C#N 0 -19-1-1497 1 NA NA 0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 O=C1CCCN1 0 -19-1-1498 1 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.141295473531 796 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 CC(C)(O)C#N 1 -19-1-1498 1 NA NA 0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 10 O=C1CCCN1 0 -19-1-1500 1 NA NA 0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 5 CC(C)(O)C#N 0 -19-1-1500 1 NA NA 0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 5 O=C1CCCN1 0 -5-1-1606 1 NA NA 0 NA HMDB0000123 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N DHMQDGOQFOQNFH UHFFFAOYSA N 2 C2H5NO2 75.03202841 Glycine 0 2 NCC(O)=O 0 -5-1-1606 1 NA NA 0 NA HMDB0014691 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG-UHFFFAOYSA-N RRUDCFGSUDOHDG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Acetohydroxamic Acid 0 2 CC(=O)NO 0 -5-1-1606 1 NA NA 0 NA HMDB0031239 InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 QQZWEECEMNQSTG-UHFFFAOYSA-N QQZWEECEMNQSTG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Ethyl nitrite 0 2 CCON=O 0 -9-1-177 1 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.169765139382 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 CS(C)=O 1 -9-1-177 1 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.169765139382 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 CS(=O)C 1 -9-1-184 1 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 CS(C)=O 1 -9-1-184 1 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 CS(=O)C 1 -9-1-212 1 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.219394706017 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 CS(C)=O 1 -9-1-212 1 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.219394706017 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 CS(=O)C 1 +grpid adduct CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed SMILES Score +12 [M+H]+ NA NA 0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 CC(C)(O)C#N 0 +12 [M+H]+ NA NA 0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 O=C1CCCN1 0 +12 [M+H]+ NA NA 0 NA HMDB0000123 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N DHMQDGOQFOQNFH UHFFFAOYSA N 2 C2H5NO2 75.03202841 Glycine 0 2 NCC(O)=O 0 +12 [M+H]+ NA NA 0 NA HMDB0014691 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG-UHFFFAOYSA-N RRUDCFGSUDOHDG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Acetohydroxamic Acid 0 2 CC(=O)NO 0 +12 [M+H]+ NA NA 0 NA HMDB0031239 InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 QQZWEECEMNQSTG-UHFFFAOYSA-N QQZWEECEMNQSTG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Ethyl nitrite 0 2 CCON=O 0 +12 [M+H]+ 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.219394706017 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 CS(C)=O 0.8 +12 [M+H]+ test ONIBWKKTOPOVIA-UHFFFAOYSA-N ONIBWKKTOPOVIA UHFFFAOYSA N TEST 0.9 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_input_probmetab.tsv --- a/test-data/combineAnnotations_input_probmetab.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/combineAnnotations_input_probmetab.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,5 +1,5 @@ name namecustom mz mzmin mzmax rt rtmin rtmax npeaks BLANK.P.WAX.2.AMD.0.LC.MS.POSITIVE ANIMAL.P.WAX.2.AMD.0.LC.MS.POSITIVE ANIMAL.P.WAX.2.AMD.0.LC.MSMS.POSITIVE isotopes adduct pcgroup propmz mpc proba -M106T43 104.106973271895 104.106955287478 104.106991256313 359.862889 359.826504 359.899274 2 0 0 2 [2][M]+ 22 NA NA NA +M116T48 104.106973271895 104.106955287478 104.106991256313 359.862889 359.826504 359.899274 2 0 0 2 [2][M]+ 22 NA NA NA M107T71 104.107030464189 104.106984676963 104.107042846235 371.788312 370.845046 376.205158 3 0 3 0 [1][M]+ 21 NA NA NA M108T47 104.992236979634 104.992192750892 104.99227099396 459.515063 456.526458 463.963424 6 0 5 1 [M+Na]+ 82.003 3 NA NA NA M110T48 105.089907268842 105.089885488134 105.089975689328 175.613778 173.474062 181.67533 3 0 1 2 2 NA NA NA diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combineAnnotations_input_sirus_csifingerid.tsv --- a/test-data/combineAnnotations_input_sirus_csifingerid.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/combineAnnotations_input_sirus_csifingerid.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,3 +1,3 @@ -UID grpid inchikey2D InChI molecularFormula Rank Score Name smiles xlogp pubchemids links -2 1 RWRDLPDLKQPQOW InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 C4H9N 1 -136.145462142446 Azolidine C1CCNC1 31268;3613359;11062297;12196044;12196046;12196049;12196050;18440991;20463768;53660610;57608708;57608709;57608710;57750053;60135501;90927493;91312985 HMDB:(31641);Natural Products:(UNPD154562);CHEBI:(33135 52145);HSDB:(123-75-1);Plantcyc:(PYRROLIDINE);Biocyc:(PYRROLIDINE) -9 2 IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 1 -86.7917484507212 Demasorb CS(=O)C 679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO) +grpid adduct inchikey2D InChI molecularFormula Rank Score Name smiles xlogp pubchemids links +12 [M+H]+ RWRDLPDLKQPQOW InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 C4H9N 1 -136.145462142446 Azolidine C1CCNC1 31268;3613359;11062297;12196044;12196046;12196049;12196050;18440991;20463768;53660610;57608708;57608709;57608710;57750053;60135501;90927493;91312985 HMDB:(31641);Natural Products:(UNPD154562);CHEBI:(33135 52145);HSDB:(123-75-1);Plantcyc:(PYRROLIDINE);Biocyc:(PYRROLIDINE) +12 [M+H]+ ONIBWKKTOPOVIA TEST TEST 1 -100 TEST TEST TEST TEST TEST diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/combinedAnnotation_input_spectralMatching.sqlite Binary file test-data/combinedAnnotation_input_spectralMatching.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createDatabase_output.sqlite Binary file test-data/createDatabase_output.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createDatabase_output_eic.sqlite Binary file test-data/createDatabase_output_eic.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_input_metadata.tsv --- a/test-data/createMSP_input_metadata.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_input_metadata.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,3 +1,3 @@ -grpid isotope MS$FOCUSED_ION: PRECURSOR_TYPE AC$CHROMATOGRAPHY: COLUMN_NAME AC$MASS_SPECTROMETRY: ION_MODE AC$MASS_SPECTROMETRY: MS_TYPE CH$LINK: INCHIKEY CH$LINK: PUBCHEM CH$NAME +grpid isotope adduct AC$CHROMATOGRAPHY: COLUMN_NAME AC$MASS_SPECTROMETRY: ION_MODE AC$MASS_SPECTROMETRY: MS_TYPE CH$LINK: INCHIKEY CH$LINK: PUBCHEM CH$NAME 8 [M+H]+ 165.078 Acclaim RSLC C18 2.2um 2.1x100mm Thermo POSITIVE MS2 VACCAVUAMIDAGB-UHFFFAOYSA-N CID:5328 SomeCompound 12 [4][M]+ [M+NH4]+ 103.047 [M+H+NH3]+ 103.047 Acclaim RSLC C18 2.2um 2.1x100mm Thermo POSITIVE MS2 VACCAVUAMIDAGB-UHFFFAOYSA-N CID:5328 Unknown diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_av_all.msp --- a/test-data/createMSP_output_av_all.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_all.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,48 +1,48 @@ -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 113.03479385376 10613844.25 100 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.81 116.070896148682 157547.453125 100 116.107261657715 6152.61499023438 3.91 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.035266876221 290341.673828125 4.45 @@ -50,21 +50,21 @@ 119.035442352295 200743.407226562 3.08 137.045837402344 6519742.5 100 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 138.054901123047 455046.234375 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 @@ -76,11 +76,11 @@ 137.396865844727 3584.59228515625 0.74 138.050010681152 483746.53125 100 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 @@ -88,11 +88,11 @@ 140.06812286377 5286829.375 100 143.032638549805 2735.88037109375 0.05 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 1.56 @@ -105,11 +105,11 @@ 146.059921264648 10817.2392578125 0.91 146.117546081543 1193844 100 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.071311950684 3386.74780273438 0.1 @@ -125,11 +125,11 @@ 160.075386047363 7738.67065429688 0.23 160.076179504395 3540.6630859375 0.11 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 @@ -152,11 +152,11 @@ 157.48600769043 2885.98486328125 0.16 160.701766967773 2493.13793945312 0.14 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 @@ -185,11 +185,11 @@ 153.007194519043 11686.4731445312 0.48 158.012702941895 18203.15625 0.75 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 2102817.74414062 29.74 @@ -202,11 +202,11 @@ 150.038208007812 13696.380859375 0.19 150.058143615723 855957.834960938 12.11 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.085746765137 9505.548828125 0.42 @@ -221,11 +221,11 @@ 153.127258300781 12641.9697265625 0.56 154.024642944336 1115687.625 49.28 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.071617126465 233920.765625 49.26 @@ -233,11 +233,11 @@ 111.075000762939 474849.578125 100 157.080718994141 80493.08203125 16.95 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 @@ -257,11 +257,11 @@ 159.07698059082 3112.70642089844 1.04 159.090621948242 2369.67138671875 0.79 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -269,11 +269,11 @@ 164.930236816406 1078114.4375 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.054641723633 223038.375 4.22 @@ -288,11 +288,11 @@ 164.0703125 23256.6977539062 0.44 165.054550170898 263223.46875 4.98 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 @@ -306,11 +306,11 @@ 153.074935913086 12192.38671875 0.22 170.092346191406 1250927.875 22.51 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 @@ -325,11 +325,11 @@ 178.058639526367 1510599.6875 100 182.990447998047 3695.43188476562 0.24 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 90547.6875 1.36 @@ -345,11 +345,11 @@ 165.054588317871 2636735 39.7 182.081047058105 262947.3671875 3.96 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 @@ -370,11 +370,11 @@ 189.159866333008 3757.07299804688 2.44 207.453216552734 2729.31713867188 1.77 -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA +RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -389,11 +389,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA +RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -406,11 +406,11 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 @@ -421,11 +421,11 @@ 158.081451416016 3618.328125 99.38 194.03254699707 3640.81140136719 100 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -445,11 +445,11 @@ 200.040573120117 2066456.25 100 207.421112060547 3210.24487304688 0.16 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.071044921875 14099.0009765625 4.1 @@ -458,11 +458,11 @@ 161.096313476562 8885.09887695312 2.59 203.152633666992 15789.306640625 4.6 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 103.039379119873 13124.6179199219 2.13 @@ -474,11 +474,11 @@ 145.049514770508 242301.34375 39.28 204.122970581055 616905.6875 100 -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA +RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -501,11 +501,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA +RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -523,20 +523,20 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 218.138656616211 253796.811523438 100 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 @@ -563,11 +563,11 @@ 219.17414855957 312209.53125 14.26 222.249847412109 3721.74389648438 0.17 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 @@ -597,11 +597,11 @@ 227.113609313965 227937.2578125 4.97 227.117202758789 127066.21484375 2.77 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.43 @@ -616,11 +616,11 @@ 183.11270904541 120098.7890625 10.76 229.154571533203 1116581.9453125 100 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 144.102348327637 9560.11743164062 14.77 @@ -628,11 +628,11 @@ 171.065002441406 47139.09375 72.85 230.138198852539 64708.8984375 100 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 @@ -646,11 +646,11 @@ 231.170913696289 13019.9536132812 50.38 242.216293334961 3109.39599609375 12.03 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055374145508 51696.87890625 22.8 @@ -662,11 +662,11 @@ 215.139053344727 44730.51171875 19.73 233.149711608887 37191.212890625 16.41 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 @@ -683,11 +683,11 @@ 204.922698974609 55473.91796875 14.66 216.667694091797 2451.92456054688 0.65 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 @@ -703,11 +703,11 @@ 245.16056060791 18422.296875 0.89 269.657653808594 5373.13623046875 0.26 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 @@ -764,11 +764,11 @@ 246.202621459961 5074.580078125 0.51 262.875 3137.12841796875 0.32 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091583251953 23510.8125 31.71 @@ -777,11 +777,11 @@ 229.118713378906 15723.8720703125 21.21 247.128883361816 18937.8193359375 25.54 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 @@ -820,11 +820,11 @@ 249.095626831055 776862.5 72.44 256.981597900391 3960.87768554688 0.37 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 @@ -846,11 +846,11 @@ 235.118865966797 4881.416015625 6.15 253.152229309082 79373.50390625 100 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 101.07137298584 88945.23046875 22.11 @@ -872,11 +872,11 @@ 260.160217285156 64525.95703125 16.04 260.196746826172 15505.5068359375 3.85 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 @@ -900,11 +900,11 @@ 215.066757202148 2878.05126953125 19.76 263.089477539062 2743.9130859375 18.83 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 @@ -934,11 +934,11 @@ 221.051002502441 15606.8374023438 21.39 265.072769165039 5121.220703125 7.02 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 @@ -966,11 +966,11 @@ 273.454193115234 2715.39135742188 0.11 276.519256591797 3091.81103515625 0.13 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.1 @@ -1008,11 +1008,11 @@ 255.14493560791 201649.6171875 27.6 272.171432495117 730590.25 100 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 115.086799621582 4384.91125488281 3.04 @@ -1023,11 +1023,11 @@ 185.128562927246 53323.5327148438 37.02 199.144134521484 8823.5625 6.13 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 50160.4453125 61.35 @@ -1040,11 +1040,11 @@ 242.085220336914 16946.2666015625 20.73 260.095977783203 11718.8095703125 14.33 -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA +RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -1075,11 +1075,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 @@ -1147,11 +1147,11 @@ 280.126480102539 3986.17358398438 2.37 302.081359863281 12904.4560546875 7.66 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -1170,11 +1170,11 @@ 239.329803466797 2676.6943359375 0.32 267.996520996094 2868.07666015625 0.34 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -1188,11 +1188,11 @@ 154.024673461914 285199.78125 10.73 154.037750244141 3651.73815917969 0.14 -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA +RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -1208,11 +1208,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA +RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -1233,11 +1233,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.039585113525 9444.572265625 2.1 @@ -1264,11 +1264,11 @@ 258.133483886719 262517.1796875 58.4 276.143981933594 282184.421875 62.77 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 @@ -1289,11 +1289,11 @@ 288.727630615234 5923.0712890625 0.07 295.128723144531 58788.61328125 0.73 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107410430908 45445.0532226562 28.44 @@ -1314,11 +1314,11 @@ 281.073699951172 8634.50512695312 5.4 298.06755065918 7433.56958007812 4.65 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 @@ -1333,11 +1333,11 @@ 203.102607727051 91094.42578125 27.05 213.087280273438 7243.43408203125 2.15 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071464538574 18300.72265625 15.38 @@ -1382,11 +1382,11 @@ 261.076461791992 5600.09375 4.71 285.155197143555 19601.1606445312 16.48 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -1429,11 +1429,11 @@ 304.39501953125 3399.11840820312 2.17 309.902038574219 3108.3212890625 1.99 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 @@ -1451,11 +1451,11 @@ 294.689575195312 3187.49096679688 0.24 307.064880371094 112655.33203125 8.64 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 112.037281036377 85147.5859375 27.02 @@ -1467,11 +1467,11 @@ 239.136528015137 118789.87890625 37.69 310.173461914062 315141.34375 100 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.055355072021 50134.0400390625 6.1 @@ -1501,11 +1501,11 @@ 311.131500244141 43559.3193359375 5.3 311.137954711914 3476.56726074219 0.42 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 @@ -1528,11 +1528,11 @@ 324.759063720703 3623.89794921875 30.32 329.386474609375 3902.72241210938 32.65 -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA +RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -1595,11 +1595,11 @@ 299.171508789062 68947.8515625 34.56 317.116455078125 4209.64306640625 2.11 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.071388244629 143180.492919922 20.61 @@ -1636,20 +1636,20 @@ 258.145965576172 26688.8759765625 3.84 302.170928955078 15033.4965820312 2.16 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 323.039337158203 9602.89892578125 100 -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA +RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -1661,22 +1661,22 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 50.58 157.133659362793 51649.9677734375 100 233.113418579102 43267.4111328125 83.77 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 28924.8486328125 15.37 @@ -1698,11 +1698,11 @@ 299.102325439453 15749.515625 8.37 317.112945556641 71396.86328125 37.94 -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA +RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -1729,11 +1729,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071472167969 40989.35546875 16.42 @@ -1764,11 +1764,11 @@ 234.108322143555 24262.263671875 9.72 329.181365966797 16518.06640625 6.62 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -1794,11 +1794,11 @@ 289.031494140625 22851.3984375 4.13 335.035797119141 6442.3271484375 1.16 -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA +RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -1887,11 +1887,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 @@ -1923,11 +1923,11 @@ 243.1337890625 47365.04296875 20.71 249.107627868652 8284.73291015625 3.62 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 @@ -1951,11 +1951,11 @@ 353.493469238281 6891.98046875 2.23 362.615264892578 7317.9599609375 2.37 -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA +RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -1964,11 +1964,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071418762207 13405.0166015625 20.94 @@ -1989,11 +1989,11 @@ 201.123420715332 28117.728515625 43.92 229.118255615234 7021.28491210938 10.97 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 @@ -2026,11 +2026,11 @@ 359.126098632812 3799.70556640625 7.25 394.346771240234 3509.42309570312 6.7 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 @@ -2055,11 +2055,11 @@ 291.002975463867 203816.6875 4.84 309.013046264648 24559.9672851562 0.58 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 @@ -2075,11 +2075,11 @@ 254.295944213867 4236.8359375 1.6 305.455352783203 3670.34033203125 1.38 -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA +RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -2114,11 +2114,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA +RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -2133,11 +2133,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA +RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -2191,11 +2191,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 @@ -2218,11 +2218,11 @@ 438.548736572266 3631.70874023438 16.99 442.898986816406 3885.36962890625 18.17 -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA +RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -2251,11 +2251,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 109.076499938965 20519.05859375 2.96 @@ -2295,11 +2295,11 @@ 429.138168334961 50634.658203125 7.31 429.18994140625 6761.64990234375 0.98 -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA +RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -2313,11 +2313,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 @@ -2342,11 +2342,11 @@ 437.200073242188 32005.328125 100 437.202575683594 31969.298828125 99.89 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 @@ -2359,11 +2359,11 @@ 431.172515869141 3883.38818359375 8.92 452.189651489258 43539.763671875 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 @@ -2377,11 +2377,11 @@ 242.099769592285 1441747.6875 100 483.839416503906 4609.6552734375 0.32 -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA +RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -2418,11 +2418,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.45 @@ -2444,11 +2444,11 @@ 301.13948059082 13626.3889160156 7.55 302.141845703125 24162.619140625 13.39 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -2459,11 +2459,11 @@ 294.906677246094 6473.75732421875 0.05 448.8837890625 6051.86181640625 0.05 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -2510,11 +2510,11 @@ 376.824645996094 3809.353515625 0.37 426.685913085938 4104.65283203125 0.4 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 110.071098327637 19380.7294921875 1.67 @@ -2533,11 +2533,11 @@ 480.157821655273 18973.7768554688 1.64 498.169281005859 1157278.375 100 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_av_all_and_all_xcms.msp --- a/test-data/createMSP_output_av_all_and_all_xcms.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,8 +1,8 @@ -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_av_all_metadata.msp --- a/test-data/createMSP_output_av_all_metadata.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_all_metadata.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,4 +1,4 @@ -RECORD_TITLE: | MZ:112.0508 | RT:67.5 | grpid:12 | file:NA +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ @@ -10,13 +10,13 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 -RECORD_TITLE: | MZ:112.0508 | RT:67.5 | grpid:12 | file:NA +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ @@ -28,7 +28,7 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_av_inter.msp --- a/test-data/createMSP_output_av_inter.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_inter.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,48 +1,48 @@ -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 113.03479385376 10613844.25 100 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016647338867 4672.2880859375 2.97 116.070896148682 157547.453125 100 116.107257843018 6525.58282470703 4.14 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.26 @@ -63,22 +63,22 @@ 154.112442016602 2006.76232910156 0.02 159.283874511719 2343.61376953125 0.02 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 110.072189331055 8668.18530273438 1.9 138.054901123047 455046.234375 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 @@ -90,11 +90,11 @@ 137.396865844727 3584.59228515625 0.74 138.050010681152 483746.53125 100 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 @@ -102,11 +102,11 @@ 140.06812286377 5286829.375 100 143.032638549805 2735.88037109375 0.05 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 0.38 @@ -129,11 +129,11 @@ 147.075866699219 2905.49487304688 0.06 150.785629272461 2500.5302734375 0.05 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071350097656 3517.31768798828 0.11 @@ -161,11 +161,11 @@ 152.669158935547 2885.892578125 0.09 160.075782775879 5639.66687011719 0.17 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 @@ -188,11 +188,11 @@ 157.48600769043 2885.98486328125 0.16 160.701766967773 2493.13793945312 0.14 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 @@ -221,11 +221,11 @@ 153.007194519043 11686.4731445312 0.48 158.012702941895 18203.15625 0.75 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.27 @@ -255,11 +255,11 @@ 150.128646850586 2830.20849609375 0.04 155.097625732422 22783.2734375 0.3 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.07 @@ -295,11 +295,11 @@ 158.011642456055 3504.88745117188 0.1 168.04069519043 26535.353515625 0.79 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.071624755859 233266.3125 49.12 @@ -312,11 +312,11 @@ 157.080718994141 80493.08203125 16.95 157.097686767578 8786.46240234375 1.85 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 @@ -336,11 +336,11 @@ 159.07698059082 3112.70642089844 1.04 159.090621948242 2369.67138671875 0.79 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -348,11 +348,11 @@ 164.930236816406 1078114.4375 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.06 @@ -382,11 +382,11 @@ 165.05456161499 358915.645507812 5.44 165.091033935547 3725.4970703125 0.06 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 @@ -400,11 +400,11 @@ 153.075119018555 9385.91162109375 0.17 170.09236907959 1250927.875 22.51 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 @@ -419,11 +419,11 @@ 178.058639526367 1510599.6875 100 182.990447998047 3695.43188476562 0.24 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054681777954 113428.3828125 1.71 @@ -439,11 +439,11 @@ 165.054576873779 3262966.6875 49.12 182.081039428711 306476.10546875 4.61 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 @@ -464,11 +464,11 @@ 189.159866333008 3757.07299804688 2.44 207.453216552734 2729.31713867188 1.77 -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA +RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -483,11 +483,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA +RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -500,11 +500,11 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 @@ -515,11 +515,11 @@ 158.081451416016 3618.328125 99.38 194.03254699707 3640.81140136719 100 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -539,11 +539,11 @@ 200.040573120117 2066456.25 100 207.421112060547 3210.24487304688 0.16 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071062088013 17376.2722167969 5.66 @@ -565,11 +565,11 @@ 203.152606964111 14545.0900268555 4.73 204.817932128906 6029.38134765625 1.96 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.09 @@ -599,11 +599,11 @@ 186.56770324707 2513.05346679688 0.09 204.122978210449 2704658.19140625 100 -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA +RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -626,11 +626,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA +RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -648,22 +648,22 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 28.7 159.066215515137 3238.22875976562 28.13 218.138671875 11511.6791992188 100 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 @@ -690,11 +690,11 @@ 219.17414855957 312209.53125 14.26 222.249847412109 3721.74389648438 0.17 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 @@ -748,11 +748,11 @@ 227.113609313965 227937.2578125 4.95 227.117202758789 127066.21484375 2.76 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.05523109436 66915.3701171875 5.81 @@ -768,11 +768,11 @@ 183.112724304199 127935.296875 11.12 229.154579162598 1150887.0625 100 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.65 @@ -805,11 +805,11 @@ 230.157638549805 8235.0732421875 12.64 252.623626708984 2589.5390625 3.98 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 @@ -823,11 +823,11 @@ 231.170913696289 13019.9536132812 50.38 242.216293334961 3109.39599609375 12.03 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.45 @@ -841,11 +841,11 @@ 215.139053344727 44730.51171875 19.48 233.149715423584 36734.1889648438 16 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 @@ -862,11 +862,11 @@ 204.922698974609 55473.91796875 14.66 216.667694091797 2451.92456054688 0.65 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 @@ -882,11 +882,11 @@ 245.16056060791 18422.296875 0.89 269.657653808594 5373.13623046875 0.26 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 @@ -943,11 +943,11 @@ 246.202621459961 5074.580078125 0.51 262.875 3137.12841796875 0.32 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 19.75 @@ -956,11 +956,11 @@ 229.118698120117 15290.9594726562 22.57 247.128921508789 19688.0512695312 29.06 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 @@ -999,11 +999,11 @@ 249.095626831055 776862.5 72.44 256.981597900391 3960.87768554688 0.37 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 @@ -1025,11 +1025,11 @@ 235.118865966797 4881.416015625 6.15 253.152229309082 79373.50390625 100 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071380615234 114815.37109375 23.87 @@ -1056,11 +1056,11 @@ 260.160194396973 87506.4096679688 18.19 260.196388244629 21219.4587402344 4.41 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 @@ -1084,11 +1084,11 @@ 215.066757202148 2878.05126953125 19.76 263.089477539062 2743.9130859375 18.83 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 @@ -1118,11 +1118,11 @@ 221.051002502441 15606.8374023438 21.39 265.072769165039 5121.220703125 7.02 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 @@ -1150,11 +1150,11 @@ 273.454193115234 2715.39135742188 0.11 276.519256591797 3091.81103515625 0.13 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.076238632202 13580.1105957031 1.92 @@ -1217,11 +1217,11 @@ 255.14493560791 197644.3359375 28.01 272.171417236328 705557.640625 100 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.16 @@ -1247,11 +1247,11 @@ 244.528472900391 3161.3740234375 2.21 293.943817138672 3003.84594726562 2.1 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 4.34 @@ -1291,11 +1291,11 @@ 278.105987548828 5054.4541015625 7.67 296.483093261719 2672.47143554688 4.05 -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA +RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -1326,11 +1326,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 @@ -1398,11 +1398,11 @@ 280.126480102539 3986.17358398438 2.37 302.081359863281 12904.4560546875 7.66 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -1421,11 +1421,11 @@ 239.329803466797 2676.6943359375 0.32 267.996520996094 2868.07666015625 0.34 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.4 @@ -1450,11 +1450,11 @@ 283.922821044922 10031.16015625 0.35 301.9716796875 10684.52734375 0.37 -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA +RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -1470,11 +1470,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA +RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -1495,11 +1495,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.03960609436 9276.67614746094 2.06 @@ -1530,11 +1530,11 @@ 276.143997192383 282184.421875 62.77 294.143478393555 9554.22521972656 2.13 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 @@ -1555,11 +1555,11 @@ 288.727630615234 5923.0712890625 0.07 295.128723144531 58788.61328125 0.73 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 1.65 @@ -1626,11 +1626,11 @@ 298.133453369141 5547.06982421875 3.47 298.135314941406 24276.166015625 15.19 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.8 @@ -1665,11 +1665,11 @@ 269.900512695312 3120.37036132812 0.95 284.158935546875 3037.86303710938 0.92 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 101.071437835693 18061.404296875 14.64 @@ -1719,11 +1719,11 @@ 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -1766,11 +1766,11 @@ 304.39501953125 3399.11840820312 2.17 309.902038574219 3108.3212890625 1.99 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 @@ -1788,11 +1788,11 @@ 294.689575195312 3187.49096679688 0.24 307.064880371094 112655.33203125 8.64 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.64 @@ -1847,11 +1847,11 @@ 310.17350769043 244785.870849609 38.6 332.187194824219 2774.29077148438 0.44 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.45 @@ -1917,11 +1917,11 @@ 313.788848876953 3409.77734375 0.35 320.026641845703 3267.57104492188 0.34 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 @@ -1944,11 +1944,11 @@ 324.759063720703 3623.89794921875 30.32 329.386474609375 3902.72241210938 32.65 -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA +RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -2011,11 +2011,11 @@ 299.171508789062 68947.8515625 34.56 317.116455078125 4209.64306640625 2.11 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.4 @@ -2097,11 +2097,11 @@ 342.055236816406 3642.53344726562 0.49 343.174377441406 4363.37353515625 0.59 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 31.77 @@ -2124,11 +2124,11 @@ 344.520050048828 3327.75537109375 34.65 348.558624267578 3066.99365234375 31.94 -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA +RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -2140,11 +2140,11 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055431365967 27022.8269042969 42.2 @@ -2155,11 +2155,11 @@ 219.097457885742 39047.7158203125 60.98 233.113388061523 43867.30859375 68.51 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.3 @@ -2215,11 +2215,11 @@ 341.972106933594 3192.58032226562 1.33 347.064605712891 3606.46557617188 1.5 -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA +RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -2246,11 +2246,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 101.07145690918 42013.8671875 15.33 @@ -2294,11 +2294,11 @@ 329.181488037109 11274.7761230469 4.11 347.136184692383 4085.76953125 1.49 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -2324,11 +2324,11 @@ 289.03076171875 21141.5427246094 3.82 335.036277770996 7863.31567382812 1.42 -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA +RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -2417,11 +2417,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 @@ -2453,11 +2453,11 @@ 243.1337890625 47365.04296875 20.71 249.107627868652 8284.73291015625 3.62 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 @@ -2481,11 +2481,11 @@ 353.493469238281 6891.98046875 2.23 362.615264892578 7317.9599609375 2.37 -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA +RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -2494,11 +2494,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071403503418 12982.2459716797 22.05 @@ -2525,11 +2525,11 @@ 229.118267059326 6735.91967773438 11.44 244.092918395996 9322.70654296875 15.84 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 @@ -2562,11 +2562,11 @@ 359.126098632812 3799.70556640625 7.25 394.346771240234 3509.42309570312 6.7 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 @@ -2616,11 +2616,11 @@ 376.881713867188 8704.376953125 0.21 404.745391845703 7731.3017578125 0.18 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 @@ -2636,11 +2636,11 @@ 254.295944213867 4236.8359375 1.6 305.455352783203 3670.34033203125 1.38 -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA +RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -2675,11 +2675,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA +RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -2694,11 +2694,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA +RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -2752,11 +2752,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 @@ -2779,11 +2779,11 @@ 438.548736572266 3631.70874023438 16.99 442.898986816406 3885.36962890625 18.17 -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA +RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -2812,11 +2812,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.65 @@ -2878,11 +2878,11 @@ 429.18994140625 6761.64990234375 0.95 443.335296630859 3914.4736328125 0.55 -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA +RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -2896,11 +2896,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 @@ -2925,11 +2925,11 @@ 437.200073242188 32005.328125 100 437.202575683594 31969.298828125 99.89 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 @@ -2942,11 +2942,11 @@ 431.172515869141 3883.38818359375 8.92 452.189651489258 43539.763671875 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 @@ -2960,11 +2960,11 @@ 242.099769592285 1441747.6875 100 483.839416503906 4609.6552734375 0.32 -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA +RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -3001,11 +3001,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055366516113 21051.8110351562 10.42 @@ -3044,11 +3044,11 @@ 396.660095214844 3955.03051757812 1.96 480.125091552734 3905.12133789062 1.93 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -3059,11 +3059,11 @@ 294.906677246094 6473.75732421875 0.05 448.8837890625 6051.86181640625 0.05 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -3110,11 +3110,11 @@ 376.824645996094 3809.353515625 0.37 426.685913085938 4104.65283203125 0.4 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.42 @@ -3163,11 +3163,11 @@ 480.157821655273 18973.7768554688 2.11 498.169242858887 898832.592529297 100 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_av_intra.msp --- a/test-data/createMSP_output_av_intra.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_intra.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,86 +1,86 @@ -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 113.034805297852 7964904.5 100 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 5682.14404296875 3.8 116.070899963379 149471.265625 100 116.10725402832 6152.61499023438 4.12 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016510009766 3662.43212890625 2.21 116.070892333984 165623.640625 100 116.107261657715 6898.55065917969 4.17 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 273406.25 100 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 402822.6875 100 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.18 @@ -96,11 +96,11 @@ 138.030548095703 43127.65234375 0.26 154.112442016602 2006.76232910156 0.01 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.04 @@ -113,32 +113,32 @@ 138.029312133789 2125.6455078125 0.03 159.283874511719 2343.61376953125 0.04 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 110.072189331055 8668.18530273438 1.6 138.054916381836 542459.3125 100 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060356140137 32966.80859375 8.97 138.054885864258 367633.15625 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 @@ -149,11 +149,11 @@ 131.267166137695 2650.74243164062 0.65 138.049896240234 408864.25 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -162,11 +162,11 @@ 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 @@ -174,21 +174,21 @@ 140.068115234375 2649786.75 100 143.032638549805 2735.88037109375 0.1 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1 @@ -206,11 +206,11 @@ 147.075866699219 2905.49487304688 0.24 150.785629272461 2500.5302734375 0.21 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 0.29 @@ -226,11 +226,11 @@ 146.059906005859 12109.3056640625 0.14 146.117530822754 8768827.90625 100 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071262359619 3886.935546875 0.12 @@ -250,11 +250,11 @@ 147.112770080566 13741.1342773438 0.41 160.075386047363 7738.67065429688 0.23 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071437835693 3147.69982910156 0.1 @@ -277,11 +277,11 @@ 152.669158935547 2885.892578125 0.09 160.076179504395 3540.6630859375 0.11 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 @@ -300,11 +300,11 @@ 148.042633056641 1333085.75 86.9 160.701766967773 2493.13793945312 0.16 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -320,11 +320,11 @@ 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -350,11 +350,11 @@ 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 @@ -380,11 +380,11 @@ 153.007202148438 10810.724609375 0.45 158.012619018555 19154.71875 0.81 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.29 @@ -405,11 +405,11 @@ 150.127395629883 4024.62670898438 0.06 155.097625732422 22783.2734375 0.32 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 2337654.50390625 28.72 @@ -431,11 +431,11 @@ 150.112060546875 5071.3125 0.06 150.128646850586 2830.20849609375 0.03 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.05 @@ -470,11 +470,11 @@ 158.011642456055 3504.88745117188 0.08 168.04069519043 26535.353515625 0.6 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.08570098877 6882.98583984375 0.3 @@ -490,11 +490,11 @@ 153.127418518066 11725.7854003906 0.52 154.024642944336 1115687.625 49.28 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.071613311768 231401.40625 50.67 @@ -505,11 +505,11 @@ 157.080718994141 81711.703125 17.89 157.097686767578 8786.46240234375 1.92 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.071636199951 235131.21875 47.69 @@ -519,11 +519,11 @@ 139.086585998535 11337.1794433594 2.3 157.080718994141 79274.4609375 16.08 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 @@ -538,11 +538,11 @@ 158.153823852539 69871.78125 21.49 159.077056884766 3031.5615234375 0.93 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -559,32 +559,32 @@ 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 164.930282592773 1068471.625 100 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.25 @@ -609,11 +609,11 @@ 165.054588317871 150700.666015625 5.05 165.091033935547 3725.4970703125 0.12 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -633,11 +633,11 @@ 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060668945312 13947.8642578125 0.27 @@ -649,11 +649,11 @@ 153.075119018555 9385.91162109375 0.18 170.092407226562 1208969.5 23.27 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060707092285 15373.5869140625 0.26 @@ -665,11 +665,11 @@ 153.065475463867 16002.173828125 0.27 170.092330932617 1292886.25 21.84 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -681,11 +681,11 @@ 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 @@ -697,11 +697,11 @@ 178.058654785156 1500183.125 100 182.990447998047 3695.43188476562 0.25 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054737091064 89136.0625 1.38 @@ -717,11 +717,11 @@ 165.054565429688 2610728.125 40.34 182.081016540527 250897.15625 3.88 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 137720.703125 2.02 @@ -737,11 +737,11 @@ 165.054588317871 3915205.25 57.47 182.081062316895 362055.0546875 5.31 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -756,11 +756,11 @@ 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 @@ -778,11 +778,11 @@ 189.159866333008 3757.07299804688 3.29 207.453216552734 2729.31713867188 2.39 -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -797,11 +797,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 +RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -814,22 +814,22 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 @@ -838,11 +838,11 @@ 158.080490112305 2836.72119140625 81.76 194.032562255859 3469.51000976562 100 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 @@ -859,11 +859,11 @@ 200.040573120117 2027070.25 100 207.421112060547 3210.24487304688 0.16 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -879,11 +879,11 @@ 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071155548096 20653.5434570312 5.02 @@ -905,11 +905,11 @@ 203.152862548828 19752.5390625 4.8 204.817932128906 6029.38134765625 1.46 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.07096862793 14099.0009765625 6.95 @@ -918,11 +918,11 @@ 161.095993041992 10988.53515625 5.42 203.152351379395 9337.64099121094 4.61 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 4378.82373046875 0.71 @@ -936,11 +936,11 @@ 162.07600402832 4448.66784667969 0.72 204.122970581055 616905.6875 100 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.05 @@ -968,11 +968,11 @@ 186.56770324707 2513.05346679688 0.05 204.122985839844 4792410.6953125 100 -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 +RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -995,11 +995,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 +RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1017,31 +1017,31 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 159.066215515137 3238.22875976562 37.5 218.138641357422 8636.0166015625 100 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 22.97 218.138702392578 14387.341796875 100 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 @@ -1062,11 +1062,11 @@ 219.133941650391 199327.734375 9.85 219.174087524414 297299.6875 14.7 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -1087,11 +1087,11 @@ 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.09 @@ -1132,11 +1132,11 @@ 227.113647460938 218042 5.06 227.117202758789 104483.0078125 2.43 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.09 @@ -1179,11 +1179,11 @@ 227.113571166992 237832.515625 4.85 227.117202758789 149649.421875 3.05 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055233001709 73183.349609375 6.61 @@ -1198,11 +1198,11 @@ 183.112739562988 113964.578125 10.29 229.15461730957 1107156.0546875 100 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.08 @@ -1218,11 +1218,11 @@ 183.11270904541 141906.015625 11.88 229.154541015625 1194618.0703125 100 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 @@ -1243,11 +1243,11 @@ 230.157638549805 8235.0732421875 12.73 252.623626708984 2589.5390625 4 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 3.91 @@ -1267,11 +1267,11 @@ 230.138244628906 65551.83984375 100 230.155090332031 8631.9453125 13.17 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 @@ -1282,11 +1282,11 @@ 185.16487121582 4451.75 19.42 231.170959472656 13349.1865234375 58.23 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -1296,11 +1296,11 @@ 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.16 @@ -1314,11 +1314,11 @@ 215.139007568359 48739.20703125 20.95 233.149719238281 36277.1650390625 15.6 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 22.8 @@ -1330,11 +1330,11 @@ 215.139099121094 40721.81640625 17.96 233.149711608887 37191.212890625 16.41 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 @@ -1348,11 +1348,11 @@ 204.922775268555 61411.63671875 18.04 216.667694091797 2451.92456054688 0.72 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -1365,11 +1365,11 @@ 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -1381,11 +1381,11 @@ 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 @@ -1398,11 +1398,11 @@ 245.160354614258 20578.3828125 1.06 269.657653808594 5373.13623046875 0.28 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 @@ -1445,11 +1445,11 @@ 246.142868041992 33020.84375 3.42 246.180923461914 44765.84375 4.63 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -1493,11 +1493,11 @@ 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 21.8 @@ -1505,11 +1505,11 @@ 229.118995666504 14858.046875 24.21 247.129051208496 17786.4794921875 28.98 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 155.117858886719 15192.2561035156 20.49 @@ -1517,11 +1517,11 @@ 229.11840057373 15723.8720703125 21.21 247.128791809082 21589.623046875 29.12 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -1552,11 +1552,11 @@ 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 @@ -1584,11 +1584,11 @@ 232.069076538086 151738.125 16.14 249.095672607422 689680.875 73.34 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 @@ -1602,11 +1602,11 @@ 235.118896484375 4956.2041015625 6.52 253.152420043945 75993.6953125 100 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -1623,11 +1623,11 @@ 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.07137298584 159622.4765625 36.51 @@ -1652,11 +1652,11 @@ 260.160217285156 128216.2578125 29.33 260.196762084961 14821.4155273438 3.39 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071388244629 70008.265625 9.52 @@ -1679,11 +1679,11 @@ 260.160171508789 46796.5615234375 6.36 260.196014404297 27617.501953125 3.76 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 @@ -1701,11 +1701,11 @@ 199.108200073242 13146.6943359375 100 215.066757202148 2878.05126953125 21.89 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -1721,11 +1721,11 @@ 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -1752,11 +1752,11 @@ 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 @@ -1780,11 +1780,11 @@ 221.050872802734 15376.314453125 20.75 265.073425292969 5123.87353515625 6.91 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -1804,11 +1804,11 @@ 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 @@ -1831,11 +1831,11 @@ 273.454193115234 2715.39135742188 0.16 276.519256591797 3091.81103515625 0.18 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 100.076187133789 11787.0771484375 1.58 @@ -1883,11 +1883,11 @@ 255.14493560791 202720.796875 27.25 272.171401977539 743813.09375 100 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.3 @@ -1939,11 +1939,11 @@ 255.14493560791 192567.875 28.86 272.171432495117 667302.1875 100 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.14 @@ -1963,11 +1963,11 @@ 213.804061889648 2904.75952148438 2.02 293.943817138672 3003.84594726562 2.09 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 1.77 @@ -1984,11 +1984,11 @@ 240.998413085938 3096.86401367188 2.18 244.528472900391 3161.3740234375 2.23 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 @@ -2003,11 +2003,11 @@ 242.084671020508 14739.18359375 43.66 260.095520019531 9966.8857421875 29.52 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 2.86 @@ -2044,11 +2044,11 @@ 278.105987548828 5054.4541015625 5.05 296.483093261719 2672.47143554688 2.67 -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 +RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -2079,11 +2079,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 @@ -2126,11 +2126,11 @@ 279.065277099609 18450.875 17.11 280.126678466797 4697.37060546875 4.36 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -2189,11 +2189,11 @@ 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -2205,11 +2205,11 @@ 196.631576538086 2650.54321289062 0.32 239.329803466797 2676.6943359375 0.32 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -2223,11 +2223,11 @@ 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -2245,11 +2245,11 @@ 154.024673461914 285199.78125 10.73 154.037857055664 4174.63427734375 0.16 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.37 @@ -2270,11 +2270,11 @@ 283.922821044922 10031.16015625 0.33 301.9716796875 10684.52734375 0.35 -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 +RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -2290,11 +2290,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 +RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -2315,11 +2315,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.039722442627 12031.2099609375 2.54 @@ -2349,11 +2349,11 @@ 276.144012451172 289220.21875 61.12 294.143478393555 9554.22521972656 2.02 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 100.039489746094 6522.14233398438 1.53 @@ -2381,11 +2381,11 @@ 258.133483886719 255259.734375 59.93 276.143981933594 275148.625 64.6 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 @@ -2403,11 +2403,11 @@ 288.727630615234 5923.0712890625 0.07 295.12841796875 60264.61328125 0.76 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -2423,11 +2423,11 @@ 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 104.107498168945 63030.7290039062 53.86 @@ -2475,11 +2475,11 @@ 298.096527099609 23370.763671875 19.97 298.135314941406 24276.166015625 20.74 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 0.88 @@ -2519,11 +2519,11 @@ 298.100677490234 33910.890625 11.38 298.133453369141 5547.06982421875 1.86 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 @@ -2547,11 +2547,11 @@ 269.900512695312 3120.37036132812 0.93 284.158935546875 3037.86303710938 0.9 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.82 @@ -2575,11 +2575,11 @@ 213.087280273438 3746.56909179688 1.17 218.32536315918 3366.72143554688 1.05 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071479797363 17822.0859375 15.54 @@ -2605,11 +2605,11 @@ 211.108421325684 14805.8862304688 12.91 223.107292175293 15609.9038085938 13.61 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -2654,11 +2654,11 @@ 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -2689,11 +2689,11 @@ 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 @@ -2722,11 +2722,11 @@ 270.143188476562 3606.33642578125 2.95 309.902038574219 3108.3212890625 2.54 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -2739,11 +2739,11 @@ 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 @@ -2757,11 +2757,11 @@ 294.689575195312 3187.49096679688 0.26 307.065185546875 100591.7265625 8.09 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.27 @@ -2804,11 +2804,11 @@ 310.14013671875 39121.29296875 5.87 310.173431396484 160963.647949219 24.14 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 @@ -2832,11 +2832,11 @@ 310.173583984375 328608.09375 100 332.187194824219 2774.29077148438 0.84 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.055362701416 51459.5166015625 4.37 @@ -2884,11 +2884,11 @@ 311.131652832031 58676.25390625 4.98 311.13720703125 3376.45483398438 0.29 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.57 @@ -2936,11 +2936,11 @@ 313.788848876953 3409.77734375 0.45 320.026641845703 3267.57104492188 0.43 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 @@ -2956,11 +2956,11 @@ 313.157958984375 4618.80029296875 58 324.759063720703 3623.89794921875 45.5 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -2975,11 +2975,11 @@ 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 +RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -3042,11 +3042,11 @@ 299.171508789062 68947.8515625 34.56 317.116455078125 4209.64306640625 2.11 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 101.07137298584 142424.026367188 20.63 @@ -3107,11 +3107,11 @@ 320.157135009766 5962.02001953125 0.86 343.174377441406 4363.37353515625 0.63 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.38 @@ -3169,11 +3169,11 @@ 302.171600341797 14686.783203125 1.88 342.055236816406 3642.53344726562 0.47 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -3181,11 +3181,11 @@ 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 23.05 @@ -3205,11 +3205,11 @@ 344.520050048828 3327.75537109375 25.14 348.558624267578 3066.99365234375 23.17 -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 +RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -3221,11 +3221,11 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 43.2 @@ -3235,11 +3235,11 @@ 219.097457885742 39047.7158203125 64.58 233.113204956055 43104.4912109375 71.29 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 102.055435180664 27922.4780273438 36.54 @@ -3247,11 +3247,11 @@ 157.133659362793 76408.0869140625 100 233.113571166992 44630.1259765625 58.41 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 11.94 @@ -3295,11 +3295,11 @@ 341.972106933594 3192.58032226562 1.09 347.064605712891 3606.46557617188 1.23 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.66 @@ -3333,11 +3333,11 @@ 317.112731933594 53765.765625 28.57 331.68310546875 3073.66259765625 1.63 -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 +RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -3364,11 +3364,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.071441650391 38855.85546875 15.57 @@ -3408,11 +3408,11 @@ 329.181610107422 16518.06640625 6.62 347.136184692383 4085.76953125 1.64 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 15.13 @@ -3450,11 +3450,11 @@ 242.149490356445 26381.802734375 8.84 329.181365966797 6031.48583984375 2.02 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 105.000904083252 16339.5595703125 2.95 @@ -3477,11 +3477,11 @@ 289.030120849609 19431.6870117188 3.51 335.035934448242 6131.04125976562 1.11 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -3506,11 +3506,11 @@ 289.031402587891 22851.3984375 4.14 335.03662109375 9595.59008789062 1.74 -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 +RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -3599,11 +3599,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -3629,11 +3629,11 @@ 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 @@ -3660,11 +3660,11 @@ 243.133636474609 43720.54296875 20.01 249.107650756836 5705.5341796875 2.61 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -3684,11 +3684,11 @@ 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 @@ -3703,11 +3703,11 @@ 253.381652832031 6271.06396484375 1.86 353.493469238281 6891.98046875 2.05 -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 +RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -3716,11 +3716,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071388244629 10320.2995605469 12.87 @@ -3745,11 +3745,11 @@ 215.139579772949 31059.5698242188 38.74 229.11856842041 7129.09887695312 8.89 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071418762207 15644.1923828125 37.42 @@ -3774,11 +3774,11 @@ 229.117965698242 6342.74047851562 15.17 244.092918395996 9322.70654296875 22.3 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -3799,11 +3799,11 @@ 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 @@ -3824,11 +3824,11 @@ 359.126098632812 3799.70556640625 7.34 394.346771240234 3509.42309570312 6.78 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 1.12 @@ -3865,11 +3865,11 @@ 311.400085449219 10430.2568359375 0.25 376.881713867188 8704.376953125 0.21 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 0.95 @@ -3907,11 +3907,11 @@ 373.381866455078 3680.00122070312 0.09 404.745391845703 7731.3017578125 0.18 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 @@ -3923,11 +3923,11 @@ 215.409362792969 3903.9443359375 1.53 254.295944213867 4236.8359375 1.66 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -3937,11 +3937,11 @@ 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 +RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -3976,11 +3976,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 +RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -3995,11 +3995,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 +RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -4053,11 +4053,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -4072,11 +4072,11 @@ 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 @@ -4092,11 +4092,11 @@ 438.548736572266 3631.70874023438 14.32 442.898986816406 3885.36962890625 15.31 -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 +RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -4125,11 +4125,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.57 @@ -4176,11 +4176,11 @@ 429.189208984375 7144.87353515625 1.09 443.335296630859 3914.4736328125 0.6 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.61 @@ -4229,11 +4229,11 @@ 429.137741088867 48286.349609375 6.32 429.190673828125 6378.42626953125 0.83 -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 +RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -4247,11 +4247,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -4265,11 +4265,11 @@ 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 @@ -4290,11 +4290,11 @@ 338.132141113281 23234.115234375 72.68 437.202575683594 31969.298828125 100 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 @@ -4302,11 +4302,11 @@ 431.172515869141 3883.38818359375 8.48 452.188873291016 45768.69140625 100 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -4317,11 +4317,11 @@ 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -4331,11 +4331,11 @@ 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 @@ -4348,11 +4348,11 @@ 242.09977722168 1194436.5 100 483.839416503906 4609.6552734375 0.39 -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 +RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -4389,11 +4389,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 @@ -4422,11 +4422,11 @@ 302.142669677734 24162.619140625 13.39 396.660095214844 3955.03051757812 2.19 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055328369141 21638.3720703125 9.68 @@ -4457,11 +4457,11 @@ 360.640808105469 4196.35400390625 1.88 480.125091552734 3905.12133789062 1.75 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -4471,22 +4471,22 @@ 244.092468261719 104115.34375 0.95 448.8837890625 6051.86181640625 0.06 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 @@ -4521,11 +4521,11 @@ 329.134429931641 7357.294921875 0.71 426.685913085938 4104.65283203125 0.4 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -4558,11 +4558,11 @@ 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 @@ -4593,11 +4593,11 @@ 480.158355712891 21752.802734375 1.88 498.169158935547 1157278.375 100 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.41 @@ -4634,11 +4634,11 @@ 480.157287597656 16194.7509765625 1.74 498.169326782227 640386.810058594 68.74 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 @@ -4650,11 +4650,11 @@ 231.17024230957 75057.1484375 3.83 473.909973144531 4030.2705078125 0.21 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_max.msp --- a/test-data/createMSP_output_max.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_max.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,46 +1,46 @@ -RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 +RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 -RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 +RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 132.102035522461 3973065.5 100 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 @@ -53,11 +53,11 @@ 137.045822143555 33090892 100 138.030548095703 43127.65234375 0.13 -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 @@ -68,11 +68,11 @@ 154.049453735352 5643.62890625 0.24 159.010818481445 2415.3876953125 0.1 -RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 +RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -81,21 +81,21 @@ 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 -RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 +RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 +RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 @@ -104,11 +104,11 @@ 144.766357421875 23252.271484375 0.13 146.117492675781 17260586 100 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 @@ -123,11 +123,11 @@ 147.112701416016 13311.6767578125 0.39 160.07568359375 11708.4287109375 0.34 -RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 +RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -143,11 +143,11 @@ 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -173,11 +173,11 @@ 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 +RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 @@ -188,11 +188,11 @@ 137.41633605957 30549.828125 0.19 150.058288574219 1973325.5 12.22 -RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 +RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 @@ -206,11 +206,11 @@ 154.024642944336 3409293.75 42.1 168.04069519043 26535.353515625 0.33 -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 @@ -222,11 +222,11 @@ 156.042083740234 2323007.5 6.88 156.076721191406 4835160 14.33 -RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 +RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -243,22 +243,22 @@ 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 -RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 +RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 +RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -278,11 +278,11 @@ 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 @@ -297,11 +297,11 @@ 153.075302124023 6579.4365234375 0.11 170.092330932617 1301886.75 21.86 -RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 +RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -313,11 +313,11 @@ 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 @@ -336,11 +336,11 @@ 165.054565429688 5599976 34 182.081069946289 506954.8125 3.08 -RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 +RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -355,11 +355,11 @@ 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -374,11 +374,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 +RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -391,22 +391,22 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 +RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 -RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 +RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -422,11 +422,11 @@ 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 -RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 @@ -440,11 +440,11 @@ 203.137939453125 117729.3359375 34.26 211.507141113281 6815.84912109375 1.98 -RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 +RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 @@ -459,11 +459,11 @@ 173.963897705078 26845.693359375 0.29 204.123001098633 9339472 100 -RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 +RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -486,11 +486,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 +RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -508,11 +508,11 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 @@ -523,11 +523,11 @@ 218.07666015625 8092.6728515625 1.54 218.138702392578 525536.25 100 -RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 +RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -548,11 +548,11 @@ 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 -RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 +RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 @@ -582,11 +582,11 @@ 210.087265014648 682425.875 16.99 227.117202758789 149649.421875 3.73 -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 @@ -603,11 +603,11 @@ 183.112701416016 201120.578125 5.36 229.154495239258 3749332.75 100 -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 @@ -616,11 +616,11 @@ 199.904586791992 2728.13745117188 9.72 230.13835144043 28067.6171875 100 -RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 +RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -630,11 +630,11 @@ 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 @@ -648,11 +648,11 @@ 215.139175415039 48739.20703125 16.07 233.149841308594 30125.052734375 9.93 -RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 +RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -665,11 +665,11 @@ 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 -RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 +RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -681,11 +681,11 @@ 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 -RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 +RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -729,11 +729,11 @@ 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 -RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 @@ -768,11 +768,11 @@ 247.128723144531 19147.109375 9.06 247.185501098633 4294.36669921875 2.03 -RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 +RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -803,11 +803,11 @@ 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 -RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 +RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -824,11 +824,11 @@ 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 @@ -858,11 +858,11 @@ 260.160278320312 153376.6875 3.35 260.196014404297 57948.74609375 1.27 -RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 +RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -878,11 +878,11 @@ 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 -RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 +RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -909,11 +909,11 @@ 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 -RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 +RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -933,11 +933,11 @@ 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 -RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 +RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 @@ -953,11 +953,11 @@ 253.091262817383 3481.53759765625 8.22 271.077209472656 13609.072265625 32.14 -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 +RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 @@ -995,11 +995,11 @@ 255.14485168457 256106.625 27.82 272.171356201172 920466.25 100 -RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 +RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 @@ -1009,11 +1009,11 @@ 161.105804443359 4702.1435546875 1.93 185.128646850586 95068.3203125 38.93 -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 +RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 @@ -1040,11 +1040,11 @@ 261.079376220703 10932.662109375 9.97 278.105987548828 5054.4541015625 4.61 -RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 +RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -1075,11 +1075,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 +RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -1138,11 +1138,11 @@ 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 -RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 +RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -1156,11 +1156,11 @@ 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 +RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 @@ -1178,11 +1178,11 @@ 283.922821044922 10031.16015625 0.25 301.9716796875 10684.52734375 0.27 -RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 +RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -1198,11 +1198,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 +RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -1223,11 +1223,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 @@ -1277,11 +1277,11 @@ 258.133483886719 443114.375 87.22 276.143981933594 392024.59375 77.16 -RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 +RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -1297,11 +1297,11 @@ 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 -RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 +RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 @@ -1330,11 +1330,11 @@ 298.100677490234 33910.890625 35.54 298.133453369141 5547.06982421875 5.81 -RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 +RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 @@ -1349,11 +1349,11 @@ 203.102722167969 98053.7265625 24.55 213.085845947266 4722.02392578125 1.18 -RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 +RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -1398,11 +1398,11 @@ 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 -RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 +RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -1433,11 +1433,11 @@ 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 -RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 +RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -1450,11 +1450,11 @@ 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 -RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 +RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 @@ -1488,11 +1488,11 @@ 310.14013671875 39121.29296875 2.95 310.173400878906 6785.9521484375 0.51 -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 +RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 @@ -1528,11 +1528,11 @@ 294.096374511719 93190.0859375 5.62 311.131652832031 58676.25390625 3.54 -RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 +RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -1547,11 +1547,11 @@ 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 -RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 +RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -1593,11 +1593,11 @@ 245.35807800293 3679.95971679688 1.84 299.171508789062 68947.8515625 34.56 -RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 +RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 @@ -1631,11 +1631,11 @@ 259.129089355469 6648.86767578125 0.49 302.170257568359 15380.2099609375 1.13 -RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 +RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -1643,11 +1643,11 @@ 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 -RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 +RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -1659,11 +1659,11 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 @@ -1688,11 +1688,11 @@ 298.115844726562 3825.31762695312 2.39 332.199829101562 3429.04418945312 2.14 -RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 +RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 6.12 @@ -1726,11 +1726,11 @@ 326.211242675781 3113.96240234375 0.55 347.064605712891 3606.46557617188 0.63 -RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 +RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -1757,11 +1757,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 @@ -1816,11 +1816,11 @@ 329.181121826172 67683.03125 12.21 330.1669921875 13961.8564453125 2.52 -RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.055854797363 3649.76806640625 0.58 @@ -1860,11 +1860,11 @@ 335.035797119141 7070.41162109375 1.12 352.061828613281 13867.8984375 2.2 -RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 +RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -1953,11 +1953,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -1983,11 +1983,11 @@ 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 -RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 +RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -2007,11 +2007,11 @@ 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 -RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 +RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -2020,11 +2020,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 @@ -2078,11 +2078,11 @@ 370.075561523438 3940.17626953125 4.07 375.224273681641 4388.0234375 4.53 -RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 +RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -2103,11 +2103,11 @@ 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 +RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 @@ -2132,11 +2132,11 @@ 311.400085449219 10430.2568359375 0.13 376.881713867188 8704.376953125 0.11 -RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 +RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -2146,11 +2146,11 @@ 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 -RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 +RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -2185,11 +2185,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 +RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -2204,11 +2204,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 +RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -2262,11 +2262,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 +RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -2281,11 +2281,11 @@ 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 -RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 +RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -2314,11 +2314,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 +RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 @@ -2360,11 +2360,11 @@ 429.138336181641 53041.6484375 6.56 429.190673828125 6378.42626953125 0.79 -RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 +RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -2378,11 +2378,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 +RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -2396,11 +2396,11 @@ 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 -RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 +RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -2411,11 +2411,11 @@ 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 -RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 +RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -2425,11 +2425,11 @@ 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 -RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 +RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -2466,11 +2466,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 +RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 @@ -2496,22 +2496,22 @@ 360.640808105469 4196.35400390625 1.55 480.125091552734 3905.12133789062 1.45 -RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 +RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 -RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 +RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -2544,11 +2544,11 @@ 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 -RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 +RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 @@ -2573,11 +2573,11 @@ 480.157287597656 16194.7509765625 1.28 498.169281005859 1265792.25 100 -RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 +RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/createMSP_output_scans_all.msp --- a/test-data/createMSP_output_scans_all.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_scans_all.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,46 +1,46 @@ -RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 +RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 -RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 +RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 -RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 +RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 -RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 +RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 113.034805297852 7964904.5 100 -RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 +RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 111.010963439941 2912.13012695312 1.32 @@ -53,22 +53,22 @@ 122.0078125 3665.08813476562 1.67 133.994140625 1813.58288574219 0.82 -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 +RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 3725.93701171875 3.82 116.070854187012 97631.5859375 100 116.107086181641 3945.32666015625 4.04 -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 +RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 103.129020690918 4419.71240234375 0.25 @@ -76,22 +76,22 @@ 116.070899963379 1782171 100 130.027648925781 4081.13793945312 0.23 -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 +RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016830444336 14364.7841796875 9.61 116.070922851562 149471.265625 100 116.107421875 8359.9033203125 5.59 -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 107.270111083984 1726.61291503906 1.71 @@ -99,91 +99,91 @@ 116.070892333984 100876.1328125 100 116.107200622559 2424.61303710938 2.4 -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.68 116.070899963379 165623.640625 100 116.107322692871 11372.48828125 6.87 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 117.877166748047 5004.6640625 1.83 132.101867675781 273406.25 100 -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 132.102035522461 3973065.5 100 -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102142333984 77799.46875 100 -RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 +RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 132.101989746094 402822.6875 100 144.278900146484 7715.68994140625 1.92 146.682891845703 7014.509765625 1.74 -RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 +RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 104.964813232422 111113.6796875 3.34 132.102066040039 3328366.75 100 -RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 +RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 115.43724822998 2424.57958984375 3.61 132.102035522461 67118.03125 100 -RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 +RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.03524017334 25444.263671875 4.06 @@ -194,11 +194,11 @@ 137.045867919922 626313 100 154.112442016602 2006.76232910156 0.32 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 @@ -211,11 +211,11 @@ 137.045822143555 33090892 100 138.030548095703 43127.65234375 0.13 -RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 +RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.31 @@ -226,11 +226,11 @@ 138.029312133789 2125.6455078125 0.25 159.283874511719 2343.61376953125 0.28 -RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 +RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.035171508789 541516.5625 4.44 @@ -240,11 +240,11 @@ 128.04508972168 18434.0234375 0.15 137.045776367188 12204322 100 -RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.06037902832 154849 5.48 @@ -257,11 +257,11 @@ 149.295120239258 2391.84985351562 0.08 154.050003051758 4839.1943359375 0.17 -RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 110.060394287109 809952.625 6.12 @@ -270,11 +270,11 @@ 138.054916381836 13243313 100 154.049591064453 40592.00390625 0.31 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 104.561706542969 2237.48193359375 0.8 @@ -293,11 +293,11 @@ 151.918930053711 2187.79418945312 0.78 154.676849365234 1895.96264648438 0.68 -RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 @@ -305,11 +305,11 @@ 138.018905639648 16821.951171875 3.1 138.055023193359 542459.3125 100 -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 @@ -320,11 +320,11 @@ 154.049453735352 5643.62890625 0.24 159.010818481445 2415.3876953125 0.1 -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060356140137 460011.53125 6.05 @@ -332,11 +332,11 @@ 138.054885864258 7605866.5 100 154.049728393555 24022.63671875 0.32 -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.060348510742 4069.12109375 5.01 @@ -349,11 +349,11 @@ 140.080047607422 3898.39721679688 4.8 140.11799621582 2213.65893554688 2.73 -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 107.285202026367 2362.6787109375 0.64 @@ -364,11 +364,11 @@ 147.150115966797 2258.70825195312 0.61 154.634841918945 2410.57446289062 0.66 -RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 +RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 @@ -379,11 +379,11 @@ 131.267166137695 2650.74243164062 0.65 138.049896240234 408864.25 100 -RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 +RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -392,11 +392,11 @@ 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 -RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 +RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 @@ -404,21 +404,21 @@ 140.068115234375 2649786.75 100 143.032638549805 2735.88037109375 0.1 -RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 +RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 -RECORD_TITLE: MZ:146.1175 | RT:46.2 | grpid:62 | file:1 +RECORD_TITLE: MZ:146.1175 | RT:46.2 | grpid:62 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.070411682129 2306.69653320312 0.18 @@ -430,11 +430,11 @@ 146.117553710938 1311766.875 100 147.075866699219 2905.49487304688 0.22 -RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 +RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1.11 @@ -449,11 +449,11 @@ 146.117538452148 1075921.125 100 150.785629272461 2500.5302734375 0.23 -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 +RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 @@ -462,11 +462,11 @@ 144.766357421875 23252.271484375 0.13 146.117492675781 17260586 100 -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 +RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 9.16 @@ -479,11 +479,11 @@ 146.059906005859 12109.3056640625 4.37 146.117568969727 277069.8125 100 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 @@ -498,11 +498,11 @@ 147.112701416016 13311.6767578125 0.39 160.07568359375 11708.4287109375 0.34 -RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 +RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.071273803711 4550.1181640625 0.14 @@ -519,11 +519,11 @@ 147.112838745117 14170.591796875 0.43 160.075088500977 3768.91259765625 0.11 -RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 +RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.071350097656 3549.74267578125 0.12 @@ -542,11 +542,11 @@ 152.669158935547 2885.892578125 0.1 160.076049804688 3953.13061523438 0.13 -RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 +RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.07152557373 2745.65698242188 0.08 @@ -563,11 +563,11 @@ 147.1123046875 5472.1298828125 0.16 160.076309204102 3128.19555664062 0.09 -RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 +RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 @@ -586,11 +586,11 @@ 148.042633056641 1333085.75 86.9 160.701766967773 2493.13793945312 0.16 -RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 +RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -606,11 +606,11 @@ 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -636,11 +636,11 @@ 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 -RECORD_TITLE: MZ:149.0263 | RT:91.4 | grpid:67 | file:2 +RECORD_TITLE: MZ:149.0263 | RT:91.4 | grpid:67 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 @@ -666,11 +666,11 @@ 153.007202148438 10810.724609375 0.45 158.012619018555 19154.71875 0.81 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.15 @@ -683,11 +683,11 @@ 150.058349609375 1694299.125 12.12 155.097625732422 22783.2734375 0.16 -RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 +RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.055458068848 51413.23828125 32.64 @@ -704,11 +704,11 @@ 150.112930297852 3834.1953125 2.43 150.127395629883 4024.62670898438 2.56 -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 +RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 @@ -719,11 +719,11 @@ 137.41633605957 30549.828125 0.19 150.058288574219 1973325.5 12.22 -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 +RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.055404663086 43694.5078125 32.97 @@ -742,11 +742,11 @@ 150.112060546875 5071.3125 3.83 150.128646850586 2830.20849609375 2.14 -RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 +RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 @@ -760,11 +760,11 @@ 154.024642944336 3409293.75 42.1 168.04069519043 26535.353515625 0.33 -RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 +RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.27 @@ -795,11 +795,11 @@ 154.02473449707 408579.875 49.99 158.011642456055 3504.88745117188 0.43 -RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 +RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 108.019828796387 20524.515625 0.24 @@ -814,11 +814,11 @@ 168.039398193359 17989.896484375 0.21 168.052719116211 10959.2880859375 0.13 -RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 +RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 107.049018859863 2999.64233398438 0.2 @@ -842,11 +842,11 @@ 154.024673461914 665563 45.41 165.999542236328 3401.4443359375 0.23 -RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 +RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 107.085655212402 9505.548828125 0.42 @@ -871,11 +871,11 @@ 153.127258300781 6322.94384765625 0.28 154.024642944336 1115687.625 49.28 -RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.07160949707 359536.25 22.82 @@ -890,11 +890,11 @@ 157.045669555664 163497.828125 10.38 157.080718994141 271646.8125 17.24 -RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071533203125 31565072 100 @@ -906,11 +906,11 @@ 156.042053222656 2798386.5 8.87 156.076690673828 4465763 14.15 -RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 110.071617126465 103266.5625 22.61 @@ -926,11 +926,11 @@ 157.09797668457 3605.6943359375 0.79 164.743133544922 2175.7744140625 0.48 -RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.050170898438 2555.24609375 1.03 @@ -947,11 +947,11 @@ 157.097396850586 13967.23046875 5.61 174.818969726562 2215.97583007812 0.89 -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.071617126465 361957.15625 21.9 @@ -966,11 +966,11 @@ 157.045822143555 162176.234375 9.81 157.080718994141 300890.78125 18.2 -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 @@ -982,11 +982,11 @@ 156.042083740234 2323007.5 6.88 156.076721191406 4835160 14.33 -RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 110.071655273438 108305.28125 21.97 @@ -1003,11 +1003,11 @@ 157.120971679688 2555.38037109375 0.52 163.923477172852 2484.58447265625 0.5 -RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 107.847686767578 2009.65563964844 0.82 @@ -1027,11 +1027,11 @@ 157.097229003906 13970.564453125 5.71 175.968795776367 2350.83203125 0.96 -RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 +RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 @@ -1046,11 +1046,11 @@ 158.153823852539 69871.78125 21.49 159.077056884766 3031.5615234375 0.93 -RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 +RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -1067,32 +1067,32 @@ 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 -RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 +RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:164.9301 | RT:40.3 | grpid:88 | file:2 +RECORD_TITLE: MZ:164.9301 | RT:40.3 | grpid:88 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 164.930282592773 1068471.625 100 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.14 @@ -1111,11 +1111,11 @@ 164.070602416992 15849.2646484375 0.3 165.054550170898 263223.46875 4.98 -RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 +RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054786682129 27086.0703125 3.95 @@ -1133,11 +1133,11 @@ 165.054626464844 38177.86328125 5.56 165.091033935547 3725.4970703125 0.54 -RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 +RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -1157,11 +1157,11 @@ 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 -RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.060882568359 13947.8642578125 0.27 @@ -1183,11 +1183,11 @@ 170.092407226562 1208969.5 23.27 180.280914306641 3006.041015625 0.06 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 @@ -1202,11 +1202,11 @@ 153.075302124023 6579.4365234375 0.11 170.092330932617 1301886.75 21.86 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 105.145324707031 2245.89477539062 0.1 @@ -1225,11 +1225,11 @@ 176.97477722168 2473.40576171875 0.11 182.148513793945 2651.91015625 0.12 -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 +RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 107.060768127441 15373.5869140625 0.24 @@ -1257,11 +1257,11 @@ 175.105651855469 2735.99536132812 0.04 184.918167114258 2798.25317382812 0.04 -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 +RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 107.060707092285 18156.0234375 0.31 @@ -1279,11 +1279,11 @@ 164.813598632812 4068.50659179688 0.07 170.092330932617 1292886.25 21.84 -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 +RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.621025085449 2269.9384765625 0.09 @@ -1299,11 +1299,11 @@ 163.20768737793 2920.42114257812 0.12 170.092361450195 564725.8125 22.85 -RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 +RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -1315,11 +1315,11 @@ 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 -RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 +RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 @@ -1331,11 +1331,11 @@ 178.058654785156 1500183.125 100 182.990447998047 3695.43188476562 0.25 -RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 +RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054595947266 103726.984375 1.11 @@ -1353,11 +1353,11 @@ 165.054504394531 3043035.5 32.59 182.081039428711 308739.4375 3.31 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.320121765137 9264.521484375 0.14 @@ -1381,11 +1381,11 @@ 182.080993652344 193054.875 2.98 203.00358581543 10252.1640625 0.16 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 113.060180664062 9484.7177734375 3.56 @@ -1402,11 +1402,11 @@ 184.073364257812 148342.21875 55.75 184.096908569336 155832.015625 58.56 -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 @@ -1425,11 +1425,11 @@ 165.054565429688 5599976 34 182.081069946289 506954.8125 3.08 -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054634094238 77368.390625 1.14 @@ -1448,11 +1448,11 @@ 182.0810546875 217155.296875 3.19 186.324645996094 11166.697265625 0.16 -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 104.10750579834 3364.56030273438 1.07 @@ -1479,11 +1479,11 @@ 184.132873535156 5425.24560546875 1.73 187.940414428711 2508.79296875 0.8 -RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 +RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -1498,11 +1498,11 @@ 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 -RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 +RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 @@ -1520,11 +1520,11 @@ 189.159866333008 3757.07299804688 3.29 207.453216552734 2729.31713867188 2.39 -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 120.065925598145 23138.59765625 3.5 @@ -1541,11 +1541,11 @@ 191.076614379883 660586.1875 100 192.024291992188 2978.47924804688 0.45 -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055480957031 2989.11010742188 0.46 @@ -1559,11 +1559,11 @@ 191.040267944336 584111.625 89.74 191.076553344727 650886.125 100 -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -1578,11 +1578,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 +RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -1595,22 +1595,22 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 +RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 -RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 +RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 @@ -1619,11 +1619,11 @@ 158.080490112305 2836.72119140625 81.76 194.032562255859 3469.51000976562 100 -RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 +RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 @@ -1640,11 +1640,11 @@ 200.040573120117 2027070.25 100 207.421112060547 3210.24487304688 0.16 -RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 +RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -1660,11 +1660,11 @@ 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 -RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 +RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071075439453 28803.224609375 60.28 @@ -1677,11 +1677,11 @@ 203.139312744141 47779.91796875 100 203.152862548828 19752.5390625 41.34 -RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 +RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 116.071235656738 12503.8623046875 3.04 @@ -1696,11 +1696,11 @@ 203.138000488281 101691.2578125 24.7 204.817932128906 6029.38134765625 1.46 -RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071044921875 37608.42578125 75.04 @@ -1713,11 +1713,11 @@ 203.135681152344 50118 100 203.152633666992 15789.306640625 31.5 -RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 @@ -1731,11 +1731,11 @@ 203.137939453125 117729.3359375 34.26 211.507141113281 6815.84912109375 1.98 -RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.739540100098 2113.5478515625 3.41 @@ -1748,11 +1748,11 @@ 203.152069091797 2885.97534179688 4.66 203.184020996094 3411.0810546875 5.51 -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 +RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 103.039390563965 2626.12426757812 0.95 @@ -1774,11 +1774,11 @@ 204.123031616211 275347.34375 100 204.139114379883 14696.998046875 5.34 -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 +RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 21870.412109375 0.83 @@ -1796,11 +1796,11 @@ 186.09455871582 4524.0029296875 0.17 204.122924804688 2628368.75 100 -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 +RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039352416992 4378.82373046875 0.71 @@ -1815,11 +1815,11 @@ 162.076110839844 5740.85400390625 0.93 204.122970581055 616905.6875 100 -RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 +RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 @@ -1834,11 +1834,11 @@ 173.963897705078 26845.693359375 0.29 204.123001098633 9339472 100 -RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 +RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 1.04 @@ -1859,11 +1859,11 @@ 186.56770324707 2513.05346679688 1.02 204.122970581055 245349.390625 100 -RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 +RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -1886,11 +1886,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 +RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1908,11 +1908,11 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 +RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 114.196754455566 2545.52612304688 48.44 @@ -1923,11 +1923,11 @@ 212.81819152832 2699.35546875 51.36 218.139175415039 3092.53271484375 58.84 -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 +RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 107.803031921387 3178.51293945312 0.64 @@ -1940,11 +1940,11 @@ 185.185729980469 3402.84643554688 0.69 218.138641357422 493206.28125 100 -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 +RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.753799438477 2581.81909179688 14.41 @@ -1956,11 +1956,11 @@ 201.022094726562 4046.00170898438 22.58 218.138198852539 8636.0166015625 48.19 -RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.819732666016 2238.61181640625 20.27 @@ -1976,11 +1976,11 @@ 228.109329223633 2880.83715820312 26.09 235.270477294922 2572.39428710938 23.3 -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 @@ -1991,11 +1991,11 @@ 218.07666015625 8092.6728515625 1.54 218.138702392578 525536.25 100 -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 104.22509765625 2301.33154296875 10.31 @@ -2006,11 +2006,11 @@ 218.138671875 14387.341796875 64.48 231.611038208008 2540.31982421875 11.39 -RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 +RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 @@ -2031,11 +2031,11 @@ 219.133941650391 199327.734375 9.85 219.174087524414 297299.6875 14.7 -RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 +RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -2056,11 +2056,11 @@ 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 -RECORD_TITLE: MZ:227.1137 | RT:46.9 | grpid:199 | file:1 +RECORD_TITLE: MZ:227.1137 | RT:46.9 | grpid:199 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.08 @@ -2092,11 +2092,11 @@ 224.923370361328 3780.64306640625 0.07 227.113647460938 218042 4.23 -RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 +RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071594238281 3455085.75 100 @@ -2126,11 +2126,11 @@ 227.097503662109 23334.078125 0.68 227.117202758789 104483.0078125 3.02 -RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 +RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.07 @@ -2162,11 +2162,11 @@ 210.087127685547 946560.0625 16.32 227.113571166992 237832.515625 4.1 -RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 +RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 @@ -2196,11 +2196,11 @@ 210.087265014648 682425.875 16.99 227.117202758789 149649.421875 3.73 -RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 124.07585144043 3996.03637695312 1.8 @@ -2208,11 +2208,11 @@ 142.086273193359 59200.7578125 26.68 229.154678344727 221890.109375 100 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 113.684791564941 2837.75732421875 0.09 @@ -2231,11 +2231,11 @@ 183.11279296875 157506.125 5.2 229.154556274414 3026336.75 100 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 112.469497680664 3008.18212890625 0.15 @@ -2253,11 +2253,11 @@ 188.466903686523 2877.20971679688 0.14 229.154541015625 1992422 100 -RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.366012573242 2389.92602539062 8.14 @@ -2265,11 +2265,11 @@ 228.946487426758 2862.51293945312 9.76 229.154830932617 29343.333984375 100 -RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.449501037598 2561.81323242188 1.06 @@ -2281,11 +2281,11 @@ 229.154678344727 240741.890625 100 229.234664916992 3307.47534179688 1.37 -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 @@ -2302,11 +2302,11 @@ 183.112701416016 201120.578125 5.36 229.154495239258 3749332.75 100 -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 2.82 @@ -2325,21 +2325,21 @@ 211.416717529297 2697.9521484375 0.13 229.154586791992 2148494.25 100 -RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 226.508209228516 2416.11083984375 10.15 229.154418945312 23813.91015625 100 -RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 +RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.741027832031 2646.4072265625 4.45 @@ -2351,11 +2351,11 @@ 230.138336181641 16945.2265625 28.49 230.158309936523 59480.609375 100 -RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 +RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 @@ -2376,11 +2376,11 @@ 230.157638549805 8235.0732421875 12.73 252.623626708984 2589.5390625 4 -RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 121.085006713867 2832.43310546875 4.35 @@ -2391,11 +2391,11 @@ 230.138427734375 11488.73828125 17.66 230.157989501953 65046.7734375 100 -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 @@ -2404,11 +2404,11 @@ 199.904586791992 2728.13745117188 9.72 230.13835144043 28067.6171875 100 -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 118.637107849121 2638.11669921875 2.56 @@ -2425,11 +2425,11 @@ 230.138137817383 103036.0625 100 230.155090332031 8631.9453125 8.38 -RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 +RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 @@ -2440,11 +2440,11 @@ 185.16487121582 4451.75 19.42 231.170959472656 13349.1865234375 58.23 -RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 +RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -2454,11 +2454,11 @@ 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 -RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055320739746 46058.9453125 28.46 @@ -2473,11 +2473,11 @@ 230.603881835938 2980.03857421875 1.84 233.149765014648 42429.27734375 26.21 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 @@ -2491,11 +2491,11 @@ 215.139175415039 48739.20703125 16.07 233.149841308594 30125.052734375 9.93 -RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071334838867 100605.4296875 17.83 @@ -2522,11 +2522,11 @@ 233.149459838867 93581.796875 16.58 233.250183105469 2942.49877929688 0.52 -RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.071556091309 2493.814453125 7.69 @@ -2539,11 +2539,11 @@ 233.149673461914 5084.97900390625 15.68 253.858108520508 2743.083984375 8.46 -RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 30.83 @@ -2556,11 +2556,11 @@ 215.138793945312 25857.91796875 15.42 233.14973449707 36328.3828125 21.66 -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 93276.1875 32.65 @@ -2574,11 +2574,11 @@ 215.139358520508 40721.81640625 14.25 233.149688720703 38054.04296875 13.32 -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071342468262 97423.7578125 16.65 @@ -2605,11 +2605,11 @@ 233.149444580078 86856.4140625 14.84 233.187530517578 3770.36254882812 0.64 -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 125.827949523926 2453.33764648438 9.08 @@ -2620,11 +2620,11 @@ 233.150588989258 3492.63256835938 12.92 233.190063476562 2942.85205078125 10.89 -RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 +RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 @@ -2638,11 +2638,11 @@ 204.922775268555 61411.63671875 18.04 216.667694091797 2451.92456054688 0.72 -RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 +RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -2655,11 +2655,11 @@ 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 -RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 +RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -2671,11 +2671,11 @@ 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 -RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 +RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 @@ -2688,11 +2688,11 @@ 245.160354614258 20578.3828125 1.06 269.657653808594 5373.13623046875 0.28 -RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 +RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 @@ -2735,11 +2735,11 @@ 246.142868041992 33020.84375 3.42 246.180923461914 44765.84375 4.63 -RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 +RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -2783,11 +2783,11 @@ 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071533203125 4915.9921875 2.23 @@ -2821,11 +2821,11 @@ 247.12890625 16844.4296875 7.64 247.185424804688 4080.24975585938 1.85 -RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 +RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 109.101608276367 2677.603515625 10.74 @@ -2844,11 +2844,11 @@ 249.184753417969 6276.87939453125 25.19 253.000381469727 2692.25341796875 10.8 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.039733886719 12922.361328125 3 @@ -2885,11 +2885,11 @@ 247.129196166992 18728.529296875 4.35 247.165390014648 5324.00341796875 1.24 -RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 @@ -2924,11 +2924,11 @@ 247.128723144531 19147.109375 9.06 247.185501098633 4294.36669921875 2.03 -RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 109.10139465332 3096.30078125 17.6 @@ -2948,11 +2948,11 @@ 249.096389770508 13837.796875 78.66 249.184692382812 3012.81860351562 17.13 -RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039810180664 16230.130859375 2.51 @@ -2990,11 +2990,11 @@ 247.128860473633 24032.13671875 3.71 247.165985107422 4345.8564453125 0.67 -RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 +RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -3025,11 +3025,11 @@ 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 -RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 +RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 @@ -3057,11 +3057,11 @@ 232.069076538086 151738.125 16.14 249.095672607422 689680.875 73.34 -RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 +RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 @@ -3075,11 +3075,11 @@ 235.118896484375 4956.2041015625 6.52 253.152420043945 75993.6953125 100 -RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 +RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -3096,11 +3096,11 @@ 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07137298584 280288.875 6.67 @@ -3130,11 +3130,11 @@ 260.160217285156 158789.859375 3.78 260.195007324219 65784.90625 1.57 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.07137298584 224546.640625 8.01 @@ -3162,11 +3162,11 @@ 260.160186767578 128216.2578125 4.57 260.197235107422 14137.32421875 0.5 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071243286133 21230.083984375 5.44 @@ -3194,11 +3194,11 @@ 260.159088134766 20881.486328125 5.35 260.196716308594 5354.4638671875 1.37 -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 101.071380615234 133178.875 17.3 @@ -3240,11 +3240,11 @@ 260.196746826172 36750.984375 4.77 284.158905029297 4032.54028320312 0.52 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071250915527 18589.9921875 17.74 @@ -3267,11 +3267,11 @@ 254.267532348633 3362.4521484375 3.21 260.196075439453 14846.7978515625 14.17 -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.07137298584 186066.078125 17.82 @@ -3309,11 +3309,11 @@ 260.19677734375 15505.5068359375 1.49 280.563995361328 3548.77075195312 0.34 -RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.07137298584 78079.046875 7.39 @@ -3344,11 +3344,11 @@ 260.160797119141 29067.166015625 2.75 260.195587158203 24704.6015625 2.34 -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 @@ -3378,11 +3378,11 @@ 260.160278320312 153376.6875 3.35 260.196014404297 57948.74609375 1.27 -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.075759887695 4655.73388671875 0.33 @@ -3409,11 +3409,11 @@ 260.160064697266 64525.95703125 4.53 260.198547363281 14836.2451171875 1.04 -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071304321289 23766.716796875 5.74 @@ -3440,11 +3440,11 @@ 260.160064697266 14618.138671875 3.53 260.19677734375 5998.279296875 1.45 -RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071464538574 61937.484375 13.05 @@ -3473,11 +3473,11 @@ 243.169296264648 28631.462890625 6.03 260.1962890625 27617.501953125 5.82 -RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071571350098 19042.111328125 15.08 @@ -3502,11 +3502,11 @@ 243.170593261719 14233.880859375 11.27 260.197143554688 17110.69921875 13.55 -RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 +RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 @@ -3524,11 +3524,11 @@ 199.108200073242 13146.6943359375 100 215.066757202148 2878.05126953125 21.89 -RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 +RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -3544,11 +3544,11 @@ 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 -RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 +RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -3575,11 +3575,11 @@ 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 -RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 +RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 @@ -3603,11 +3603,11 @@ 221.050872802734 15376.314453125 20.75 265.073425292969 5123.87353515625 6.91 -RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 +RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -3627,11 +3627,11 @@ 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 -RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 +RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 @@ -3654,11 +3654,11 @@ 273.454193115234 2715.39135742188 0.16 276.519256591797 3091.81103515625 0.18 -RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 +RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 @@ -3674,11 +3674,11 @@ 253.091262817383 3481.53759765625 8.22 271.077209472656 13609.072265625 32.14 -RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 +RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 110.071556091309 39801.6875 100 @@ -3696,11 +3696,11 @@ 254.050476074219 4631.060546875 11.64 271.078033447266 15260.291015625 38.34 -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 +RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.07633972168 3624.96484375 0.64 @@ -3736,11 +3736,11 @@ 255.14501953125 149334.96875 26.33 272.171447753906 567159.9375 100 -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 +RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 @@ -3778,11 +3778,11 @@ 255.14485168457 256106.625 27.82 272.171356201172 920466.25 100 -RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 +RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076301574707 12496.2763671875 2.84 @@ -3820,11 +3820,11 @@ 255.145080566406 131171.484375 29.77 272.171447753906 440583.8125 100 -RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 +RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.076278686523 18250.01171875 2.04 @@ -3863,11 +3863,11 @@ 255.144790649414 253964.265625 28.41 272.171417236328 894020.5625 100 -RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 +RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 @@ -3877,11 +3877,11 @@ 161.105804443359 4702.1435546875 1.93 185.128646850586 95068.3203125 38.93 -RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 +RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.12141418457 2919.10546875 3.48 @@ -3898,11 +3898,11 @@ 213.804061889648 2904.75952148438 3.46 293.943817138672 3003.84594726562 3.58 -RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 +RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 115.086883544922 4926.205078125 1.98 @@ -3915,11 +3915,11 @@ 240.998413085938 3096.86401367188 1.24 244.528472900391 3161.3740234375 1.27 -RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 +RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 3.03 @@ -3931,11 +3931,11 @@ 185.129318237305 11420.4775390625 13.75 199.144180297852 6829.45703125 8.22 -RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 +RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 @@ -3950,11 +3950,11 @@ 242.084671020508 14739.18359375 43.66 260.095520019531 9966.8857421875 29.52 -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 +RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 3.5 @@ -3972,11 +3972,11 @@ 260.077758789062 3573.9892578125 4.37 296.483093261719 2672.47143554688 3.27 -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 +RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 @@ -4003,11 +4003,11 @@ 261.079376220703 10932.662109375 9.97 278.105987548828 5054.4541015625 4.61 -RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 +RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -4038,11 +4038,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 +RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 @@ -4085,11 +4085,11 @@ 279.065277099609 18450.875 17.11 280.126678466797 4697.37060546875 4.36 -RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 +RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -4148,11 +4148,11 @@ 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 -RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 +RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -4164,11 +4164,11 @@ 196.631576538086 2650.54321289062 0.32 239.329803466797 2676.6943359375 0.32 -RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 +RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -4182,11 +4182,11 @@ 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 -RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 +RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -4204,11 +4204,11 @@ 154.024673461914 285199.78125 10.73 154.037857055664 4174.63427734375 0.16 -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 +RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039260864258 28734.193359375 1.33 @@ -4223,11 +4223,11 @@ 154.024627685547 236670.3125 10.94 154.037643432617 3128.84204101562 0.14 -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 +RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 @@ -4245,11 +4245,11 @@ 283.922821044922 10031.16015625 0.25 301.9716796875 10684.52734375 0.27 -RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 +RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -4265,11 +4265,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 +RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -4290,11 +4290,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039588928223 12116.9365234375 2.56 @@ -4332,11 +4332,11 @@ 276.144012451172 289220.21875 61.12 283.004730224609 3476.09790039062 0.73 -RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 100.039855957031 11945.4833984375 2.27 @@ -4389,11 +4389,11 @@ 263.925018310547 2871.33056640625 0.54 276.143981933594 370881.4375 70.38 -RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.03931427002 4738.89697265625 8.46 @@ -4414,11 +4414,11 @@ 294.142822265625 3321.01489257812 5.93 301.394378662109 2792.884765625 4.99 -RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071441650391 34816.140625 3.33 @@ -4439,11 +4439,11 @@ 277.118194580078 13311.5361328125 1.27 294.144134521484 15787.435546875 1.51 -RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039581298828 6100.62353515625 1.43 @@ -4481,11 +4481,11 @@ 258.133483886719 255259.734375 59.93 276.143981933594 275148.625 64.6 -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 @@ -4535,11 +4535,11 @@ 258.133483886719 443114.375 87.22 276.143981933594 392024.59375 77.16 -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.039344787598 5124.46142578125 7.47 @@ -4563,11 +4563,11 @@ 294.142303466797 5570.93115234375 8.12 308.502807617188 3742.28930664062 5.45 -RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071395874023 30196.458984375 3.01 @@ -4587,11 +4587,11 @@ 277.117889404297 16811.05078125 1.68 294.143859863281 18521.876953125 1.85 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 @@ -4609,11 +4609,11 @@ 288.727630615234 5923.0712890625 0.07 295.12841796875 60264.61328125 0.76 -RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 +RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -4629,11 +4629,11 @@ 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 104.107414245605 113404.828125 96.9 @@ -4665,11 +4665,11 @@ 298.067657470703 6471.38916015625 5.53 298.096527099609 23370.763671875 19.97 -RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 +RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107582092285 12656.6298828125 16.59 @@ -4690,11 +4690,11 @@ 280.127960205078 4497.24267578125 5.89 298.135314941406 24276.166015625 31.82 -RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 +RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 @@ -4723,11 +4723,11 @@ 298.100677490234 33910.890625 35.54 298.133453369141 5547.06982421875 5.81 -RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 +RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.752471923828 3372.3203125 1.13 @@ -4743,11 +4743,11 @@ 229.070083618164 5290.5830078125 1.78 297.119445800781 5748.119140625 1.93 -RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 +RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.092300415039 3345.74462890625 0.99 @@ -4763,11 +4763,11 @@ 213.087478637695 12012.677734375 3.55 269.900512695312 3120.37036132812 0.92 -RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 +RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 111.091789245605 4032.9169921875 1.2 @@ -4786,11 +4786,11 @@ 213.08723449707 7243.43408203125 2.16 284.158935546875 3037.86303710938 0.91 -RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 +RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 @@ -4805,11 +4805,11 @@ 203.102722167969 98053.7265625 24.55 213.085845947266 4722.02392578125 1.18 -RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 +RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 1.08 @@ -4828,11 +4828,11 @@ 213.087280273438 3746.56909179688 1.55 218.32536315918 3366.72143554688 1.39 -RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.071495056152 17276.505859375 15.08 @@ -4881,11 +4881,11 @@ 258.145751953125 11240.6552734375 9.81 261.076507568359 6831.46142578125 5.96 -RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.071464538574 18367.666015625 14.33 @@ -4932,11 +4932,11 @@ 285.155151367188 33509.90625 26.14 293.368133544922 3520.171875 2.75 -RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 110.024101257324 4604.99267578125 1.29 @@ -4960,11 +4960,11 @@ 303.095092773438 61232.3671875 17.09 303.130859375 14230.2265625 3.97 -RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.023574829102 11016.3857421875 2.99 @@ -4994,11 +4994,11 @@ 303.094879150391 68342.453125 18.55 303.131011962891 13898.3095703125 3.77 -RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 110.023948669434 15201.4501953125 6.73 @@ -5021,11 +5021,11 @@ 303.094757080078 60774.92578125 26.9 303.131896972656 13393.4365234375 5.93 -RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 +RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -5070,11 +5070,11 @@ 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 -RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 +RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 110.02392578125 14553.478515625 4.57 @@ -5100,11 +5100,11 @@ 303.131256103516 14183.5498046875 4.46 305.864379882812 3475.26684570312 1.09 -RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 +RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -5135,11 +5135,11 @@ 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 -RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 +RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 @@ -5168,11 +5168,11 @@ 270.143188476562 3606.33642578125 2.95 309.902038574219 3108.3212890625 2.54 -RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 +RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -5185,11 +5185,11 @@ 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 -RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 +RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 @@ -5203,11 +5203,11 @@ 294.689575195312 3187.49096679688 0.26 307.065185546875 100591.7265625 8.09 -RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 +RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 @@ -5241,11 +5241,11 @@ 310.14013671875 39121.29296875 2.95 310.173400878906 6785.9521484375 0.51 -RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 +RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.155097961426 2676.5810546875 0.85 @@ -5260,11 +5260,11 @@ 304.273651123047 2863.95190429688 0.91 310.173461914062 315141.34375 100 -RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 +RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 @@ -5288,11 +5288,11 @@ 310.173583984375 328608.09375 100 332.187194824219 2774.29077148438 0.84 -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 +RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055458068848 76959.8515625 11.06 @@ -5318,11 +5318,11 @@ 297.643768310547 3068.45141601562 0.44 311.13720703125 3376.45483398438 0.49 -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 +RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 @@ -5358,11 +5358,11 @@ 294.096374511719 93190.0859375 5.62 311.131652832031 58676.25390625 3.54 -RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 +RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.76 @@ -5392,11 +5392,11 @@ 293.114105224609 29779.12890625 5.29 311.138702392578 3576.6796875 0.64 -RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 +RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 102.055397033691 19171.626953125 2.03 @@ -5428,11 +5428,11 @@ 313.788848876953 3409.77734375 0.36 320.026641845703 3267.57104492188 0.35 -RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 +RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 @@ -5448,11 +5448,11 @@ 313.157958984375 4618.80029296875 58 324.759063720703 3623.89794921875 45.5 -RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 +RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -5467,11 +5467,11 @@ 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 -RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 +RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -5513,11 +5513,11 @@ 245.35807800293 3679.95971679688 1.84 299.171508789062 68947.8515625 34.56 -RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 +RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 111.924682617188 2987.87060546875 3.08 @@ -5552,11 +5552,11 @@ 272.159423828125 10641.6845703125 10.98 317.116455078125 4209.64306640625 4.34 -RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 +RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 @@ -5590,11 +5590,11 @@ 259.129089355469 6648.86767578125 0.49 302.170257568359 15380.2099609375 1.13 -RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 +RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071380615234 2992.677734375 1.5 @@ -5632,11 +5632,11 @@ 320.157135009766 5962.02001953125 2.99 343.174377441406 4363.37353515625 2.19 -RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 +RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 101.071395874023 307345.34375 20 @@ -5672,11 +5672,11 @@ 279.226867675781 3227.61767578125 0.21 302.171600341797 14686.783203125 0.96 -RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 +RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 1.38 @@ -5710,11 +5710,11 @@ 291.824340820312 2872.27758789062 1.33 342.055236816406 3642.53344726562 1.69 -RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 +RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -5722,11 +5722,11 @@ 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 -RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 +RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 128.50553894043 3386.35693359375 25.58 @@ -5737,11 +5737,11 @@ 323.039276123047 13236.58203125 100 344.520050048828 3327.75537109375 25.14 -RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 +RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 57.74 @@ -5754,11 +5754,11 @@ 305.012542724609 5284.28857421875 100 348.558624267578 3066.99365234375 58.04 -RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 +RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -5770,11 +5770,11 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100.559684753418 3718.64868164062 2.77 @@ -5796,11 +5796,11 @@ 316.752319335938 3677.53686523438 2.74 332.191650390625 6762.85791015625 5.05 -RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.05541229248 52506.98828125 44.84 @@ -5819,11 +5819,11 @@ 243.134414672852 26365.50390625 22.52 318.824340820312 3342.03344726562 2.85 -RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055519104004 6797.51953125 6.65 @@ -5848,11 +5848,11 @@ 259.901397705078 3126.96142578125 3.06 265.669219970703 3109.36840820312 3.04 -RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 124.921501159668 2787.30419921875 82.57 @@ -5861,11 +5861,11 @@ 145.657409667969 2890.59912109375 85.63 215.693115234375 3375.4921875 100 -RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 @@ -5890,11 +5890,11 @@ 298.115844726562 3825.31762695312 2.39 332.199829101562 3429.04418945312 2.14 -RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055480957031 11927.3154296875 9.12 @@ -5925,11 +5925,11 @@ 316.371520996094 3379.04663085938 2.58 347.046173095703 3459.23193359375 2.65 -RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 107.337799072266 3200.95288085938 100 @@ -5939,11 +5939,11 @@ 262.043762207031 2794.6884765625 87.31 353.14501953125 3135.12060546875 97.94 -RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 +RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 6.12 @@ -5977,11 +5977,11 @@ 326.211242675781 3113.96240234375 0.55 347.064605712891 3606.46557617188 0.63 -RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 +RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.638916015625 2670.29809570312 18.95 @@ -5998,11 +5998,11 @@ 319.119873046875 3982.1943359375 28.26 341.972106933594 3192.58032226562 22.66 -RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 +RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 0.87 @@ -6031,11 +6031,11 @@ 299.102355957031 15771.7763671875 4.38 317.112731933594 53765.765625 14.94 -RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 +RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 130.064987182617 3957.09008789062 23.93 @@ -6049,11 +6049,11 @@ 237.822662353516 3933.26025390625 23.79 331.68310546875 3073.66259765625 18.59 -RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 +RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -6080,11 +6080,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 36722.35546875 38.71 @@ -6129,11 +6129,11 @@ 329.180480957031 4035.25463867188 4.25 347.135772705078 4032.771484375 4.25 -RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 101.071617126465 5398.6298828125 0.58 @@ -6169,11 +6169,11 @@ 348.072723388672 3934.16088867188 0.42 358.842193603516 3603.02954101562 0.39 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 101.071342468262 67131.6328125 17.67 @@ -6236,11 +6236,11 @@ 337.523315429688 3762.87573242188 0.99 347.136596679688 4138.767578125 1.09 -RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 101.071487426758 40989.35546875 34.36 @@ -6281,11 +6281,11 @@ 291.422515869141 3581.61791992188 3 329.181762695312 16518.06640625 13.84 -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 33.5 @@ -6330,11 +6330,11 @@ 347.132202148438 13041.052734375 9.67 351.198883056641 3373.9384765625 2.5 -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 118.086494445801 7576.1259765625 0.8 @@ -6360,11 +6360,11 @@ 230.112823486328 12677.3818359375 1.34 234.108779907227 24262.263671875 2.57 -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 @@ -6419,11 +6419,11 @@ 329.181121826172 67683.03125 12.21 330.1669921875 13961.8564453125 2.52 -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07154083252 23334.921875 33.47 @@ -6453,11 +6453,11 @@ 329.182678222656 4375.25 6.28 346.2744140625 2887.69140625 4.14 -RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 +RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 120.081108093262 19078.498046875 10.28 @@ -6476,11 +6476,11 @@ 266.384307861328 3563.92919921875 1.92 289.0302734375 11603.8994140625 6.26 -RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 +RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055229187012 4722.8076171875 0.84 @@ -6519,11 +6519,11 @@ 289.029968261719 27259.474609375 4.83 335.035552978516 6442.3271484375 1.14 -RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 +RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 105.001022338867 16878.21875 3.05 @@ -6552,11 +6552,11 @@ 335.036315917969 5819.75537109375 1.05 352.064575195312 6418.50390625 1.16 -RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 2.01 @@ -6580,11 +6580,11 @@ 239.811767578125 2879.68359375 1.66 289.031402587891 3247.91870117188 1.87 -RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055686950684 3123.27661132812 0.57 @@ -6619,11 +6619,11 @@ 335.037445068359 12120.7685546875 2.19 352.063659667969 7431.4755859375 1.34 -RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.055854797363 3649.76806640625 0.58 @@ -6663,11 +6663,11 @@ 335.035797119141 7070.41162109375 1.12 352.061828613281 13867.8984375 2.2 -RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 +RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -6756,11 +6756,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -6786,11 +6786,11 @@ 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 -RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 +RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 @@ -6817,11 +6817,11 @@ 243.133636474609 43720.54296875 20.01 249.107650756836 5705.5341796875 2.61 -RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 +RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -6841,11 +6841,11 @@ 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 -RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 +RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 @@ -6860,11 +6860,11 @@ 253.381652832031 6271.06396484375 1.86 353.493469238281 6891.98046875 2.05 -RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 +RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -6873,11 +6873,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 @@ -6931,11 +6931,11 @@ 370.075561523438 3940.17626953125 4.07 375.224273681641 4388.0234375 4.53 -RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071304321289 13405.0166015625 28.5 @@ -6967,11 +6967,11 @@ 262.140350341797 4663.99462890625 9.91 321.792327880859 3053.04345703125 6.49 -RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071662902832 7235.58251953125 8.78 @@ -7002,11 +7002,11 @@ 297.19140625 3240.19653320312 3.93 357.176025390625 3393.13134765625 4.12 -RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.0712890625 5265.71240234375 6.76 @@ -7039,11 +7039,11 @@ 358.832824707031 4319.5302734375 5.55 375.233215332031 6744.6181640625 8.66 -RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 100.076263427734 7546.1962890625 5.66 @@ -7083,11 +7083,11 @@ 311.065277099609 3691.60766601562 2.77 375.222900390625 7451.01513671875 5.59 -RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071601867676 12710.5751953125 19.58 @@ -7114,11 +7114,11 @@ 262.137420654297 9826.9990234375 15.14 291.134735107422 3265.45678710938 5.03 -RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071319580078 16489.58203125 29.07 @@ -7143,11 +7143,11 @@ 203.102203369141 14561.48046875 25.67 260.471221923828 3444.17211914062 6.07 -RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055549621582 13487.74609375 44.88 @@ -7176,11 +7176,11 @@ 375.233428955078 5857.43798828125 19.49 377.149841308594 3169.154296875 10.55 -RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 +RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -7201,11 +7201,11 @@ 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 -RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 +RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 @@ -7226,11 +7226,11 @@ 359.126098632812 3799.70556640625 7.34 394.346771240234 3509.42309570312 6.78 -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 +RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 @@ -7255,11 +7255,11 @@ 311.400085449219 10430.2568359375 0.13 376.881713867188 8704.376953125 0.11 -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 +RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 31.69 @@ -7280,11 +7280,11 @@ 234.976608276367 3502.38916015625 2.36 236.98127746582 5809.45556640625 3.91 -RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 +RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.995010375977 152569.53125 1.82 @@ -7311,11 +7311,11 @@ 364.542114257812 7702.04541015625 0.09 404.745391845703 7731.3017578125 0.09 -RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 +RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 25.9 @@ -7334,11 +7334,11 @@ 254.277374267578 4000.4482421875 2.54 373.381866455078 3680.00122070312 2.34 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 @@ -7350,11 +7350,11 @@ 215.409362792969 3903.9443359375 1.53 254.295944213867 4236.8359375 1.66 -RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 +RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -7364,11 +7364,11 @@ 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 -RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 +RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -7403,11 +7403,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 +RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -7422,11 +7422,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 +RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -7480,11 +7480,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 +RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -7499,11 +7499,11 @@ 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 -RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 +RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 @@ -7519,11 +7519,11 @@ 438.548736572266 3631.70874023438 14.32 442.898986816406 3885.36962890625 15.31 -RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 +RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -7552,11 +7552,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 +RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.58 @@ -7594,11 +7594,11 @@ 217.347595214844 4307.0146484375 0.66 429.138000488281 48227.66796875 7.44 -RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 +RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.076507568359 22044.865234375 3.31 @@ -7635,11 +7635,11 @@ 429.189208984375 7144.87353515625 1.07 443.335296630859 3914.4736328125 0.59 -RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 +RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.64 @@ -7675,11 +7675,11 @@ 216.080032348633 214835.734375 29.84 429.137145996094 43531.05078125 6.05 -RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 +RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 @@ -7721,11 +7721,11 @@ 429.138336181641 53041.6484375 6.56 429.190673828125 6378.42626953125 0.79 -RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 +RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -7739,11 +7739,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 +RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -7757,11 +7757,11 @@ 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 -RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 +RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 @@ -7782,11 +7782,11 @@ 338.132141113281 23234.115234375 72.68 437.202575683594 31969.298828125 100 -RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 +RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 @@ -7794,11 +7794,11 @@ 431.172515869141 3883.38818359375 8.48 452.188873291016 45768.69140625 100 -RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 +RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -7809,11 +7809,11 @@ 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 -RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 +RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -7823,11 +7823,11 @@ 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 -RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 +RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 @@ -7840,11 +7840,11 @@ 242.09977722168 1194436.5 100 483.839416503906 4609.6552734375 0.39 -RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 +RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -7881,11 +7881,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 +RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 @@ -7914,11 +7914,11 @@ 302.142669677734 24162.619140625 13.39 396.660095214844 3955.03051757812 2.19 -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 +RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.67 @@ -7944,11 +7944,11 @@ 301.139099121094 8046.48291015625 4.54 302.141845703125 19948.310546875 11.26 -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 +RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 @@ -7974,11 +7974,11 @@ 360.640808105469 4196.35400390625 1.55 480.125091552734 3905.12133789062 1.45 -RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 +RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -7988,22 +7988,22 @@ 244.092468261719 104115.34375 0.95 448.8837890625 6051.86181640625 0.06 -RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 +RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 -RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 +RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 @@ -8038,11 +8038,11 @@ 329.134429931641 7357.294921875 0.71 426.685913085938 4104.65283203125 0.4 -RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 +RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -8075,11 +8075,11 @@ 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 -RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 +RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 @@ -8110,11 +8110,11 @@ 480.158355712891 21752.802734375 1.88 498.169158935547 1157278.375 100 -RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 +RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 @@ -8139,11 +8139,11 @@ 480.157287597656 16194.7509765625 1.28 498.169281005859 1265792.25 100 -RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 +RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 25.33 @@ -8160,11 +8160,11 @@ 369.124267578125 5257.81591796875 35.1 498.169372558594 14981.3701171875 100 -RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 +RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 @@ -8176,11 +8176,11 @@ 231.17024230957 75057.1484375 3.83 473.909973144531 4030.2705078125 0.21 -RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 +RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/filterFragSpectra_output.RData Binary file test-data/filterFragSpectra_output.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/frag4feature_output.RData Binary file test-data/frag4feature_output.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/metab_compound_subset.sqlite Binary file test-data/metab_compound_subset.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/purityA_output.RData Binary file test-data/purityA_output.RData has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/spectralMatching_db_with_spectral_matching.sqlite Binary file test-data/spectralMatching_db_with_spectral_matching.sqlite has changed diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/spectralMatching_matched_results.tsv --- a/test-data/spectralMatching_matched_results.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/spectralMatching_matched_results.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,2 +1,3 @@ -"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "accession" "name" "inchikey" "lpid" "mid" -1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 0.942265459948335 0.996860823822942 0.753812367958668 1 4 0.25 "PR100037" "Uracil; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" 1 1 +"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" +1663 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" +1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" diff -r 4b3b0f5a55d9 -r 5dd61e94d70d test-data/spectralMatching_xcms_matched_results.tsv --- a/test-data/spectralMatching_xcms_matched_results.tsv Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/spectralMatching_xcms_matched_results.tsv Fri Sep 13 11:53:46 2019 -0400 @@ -1,2 +1,3 @@ -"dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "accession" "name" "inchikey" "lpid" "qpid" "mid" -0.942265459948335 0.996860823822942 0.753812367958668 1 4 0.25 "PR100037" "Uracil; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" 1 1664 1 +"lpid" "qpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" +56653 1663 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" +56653 1664 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"