Mercurial > repos > tomnl > mspurity_combineannotations
changeset 10:8d5728c85337 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
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--- a/combineAnnotations.R Thu Jun 27 12:46:00 2019 -0400 +++ b/combineAnnotations.R Fri Sep 13 12:01:27 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)
--- a/combineAnnotations.xml Thu Jun 27 12:46:00 2019 -0400 +++ b/combineAnnotations.xml Fri Sep 13 12:01:27 2019 -0400 @@ -19,33 +19,83 @@ --metfrag_resultPth="$metfrag_resultPth" --sirius_csi_resultPth="$sirius_csi_resultPth" --probmetab_resultPth="$probmetab_resultPth" + + --ms1_lookup_resultPth=$ms1_lookup_resultPth + + #if $ms1_lookup_checkAdducts: + --ms1_lookup_checkAdducts + #end if + + --ms1_lookup_keepAdducts="$ms1_lookup_keepAdducts" + --ms1_lookup_dbSource=$ms1_lookup_dbSource + --sm_weight=$sm_weight --metfrag_weight=$metfrag_weight --sirius_csi_weight=$sirius_csi_weight --probmetab_weight=$probmetab_weight + --ms1_lookup_weight=$ms1_lookup_weight + --biosim_weight=$biosim_weight + + #if $create_new_database: --create_new_database #end if + --compoundDbType=$compoundDbTypeCond.compoundDbType + + #if $compoundDbTypeCond.compoundDbType== 'sqlite' + --compoundDbPth=$compoundDbTypeCond.compoundDbPth + #end if + ]]></command> <inputs> - <param name="sm_resultPth" type="data" label="Spectral matching result" format="sqlite" + + + <param name="sm_resultPth" type="data" label="Spectral matching result" format="sqlite" help="The SQLite database generated from msPurity.spectralMatching"/> - <param name="metfrag_resultPth" type="data" label="Metfrag result" format="tsv,tabular" optional="true" - help="The result of the MetFrag analysis (requires a column indicating the XCMS group ID and fragmentation spectra ID)"/> - <param name="sirius_csi_resultPth" type="data" label="Sirius CSI:FingerID result" format="tsv,tabular" optional="true" - help="The result of the CSI:FingerID analysis (requires a column indicating the XCMS group ID and fragmentation spectra ID)"/> - <param name="probmetab_resultPth" type="data" label="Probmetab result" format="tsv,tabular" optional="true" - help="The result of the Probmetab analysis (requires a column indicating the XCMS group ID and fragmentation spectra ID)"/> - <param name="sm_weight" type="float" min="0.0" max="1.0" value="0.4" label="Spectral matching weight" help="all weights need to sum to 1" /> - <param name="metfrag_weight" type="float" min="0.0" max="1.0" value="0.25" label="Metfrag weight" help="all weights need to sum to 1" /> - <param name="sirius_csi_weight" type="float" min="0.0" max="1.0" value="0.25" label="Sirius CSI:FingerID weight" help="all weights need to sum to 1" /> - <param name="probmetab_weight" type="float" min="0.0" max="1.0" value="0.1" label="Probmetab weight" help="all weights need to sum to 1" /> - <param name="create_new_database" type="boolean" checked="true" label="Create a new database for the results?" + <param name="metfrag_resultPth" type="data" label="Metfrag result" format="tsv,tabular" optional="true" + help="The result of the MetFrag analysis (requires a column indicating the XCMS group ID)"/> + <param name="sirius_csi_resultPth" type="data" label="Sirius CSI:FingerID result" format="tsv,tabular" optional="true" + help="The result of the CSI:FingerID analysis (requires a column indicating the XCMS group ID)"/> + <param name="probmetab_resultPth" type="data" label="Probmetab result" format="tsv,tabular" optional="true" + help="The result of the Probmetab analysis (requires a column indicating the XCMS group ID)"/> + <param name="ms1_lookup_resultPth" type="data" label="MS1 Lookup result" format="tsv,tabular" optional="true" + help="The result of the a generic MS1 lookup annotation software (e.g. BEAMS can be used)"/> + <param name="ms1_lookup_keepAdducts" type="text" label="MS1 lookup adducts to keep" optional="true" + help="Provide a list of adducts that should be used from the MS1 lookup (e.g. [M+H]+, [M+Na]+"/> + <param name="ms1_lookup_checkAdducts" type="boolean" label="MS1 lookup check adducts to CAMERA" + help="Check if adducts match to those found in CAMERA (requires the database to have been created with CAMERA object"/> + <param name="ms1_lookup_dbSource" type="select" label="MS1 lookup database source" help="Which database was used for the MS1 lookup" > + <option value="hmdb" selected="true">hmdb</option> + <option value="pubchem">pubchem</option> + <option value="kegg">kegg</option> + </param> + <param name="sm_weight" type="float" min="0.0" max="1.0" value="0.3" label="Spectral matching weight" help="all weights need to sum to 1" /> + <param name="metfrag_weight" type="float" min="0.0" max="1.0" value="0.2" label="Metfrag weight" help="all weights need to sum to 1" /> + <param name="sirius_csi_weight" type="float" min="0.0" max="1.0" value="0.2" label="Sirius CSI:FingerID weight" help="all weights need to sum to 1" /> + <param name="probmetab_weight" type="float" min="0.0" max="1.0" value="0.0" label="Probmetab weight" help="all weights need to sum to 1" /> + <param name="ms1_lookup_weight" type="float" min="0.0" max="1.0" value="0.05" label="MS1 Lookup weight" help="all weights need to sum to 1" /> + <param name="biosim_weight" type="float" min="0.0" max="1.0" value="0.25" label="Biological similarity weight" help="all weights need to sum to 1" /> + <param name="create_new_database" type="boolean" checked="true" label="Create a new database for the results?" help="A copy will be made of the input SQLite spectral matching database and the results will be added to this copy. When False, the input SQLite database will be updated the results. Use False if you want to reduce storage space being used."/> + + <conditional name="compoundDbTypeCond"> + <param name="compoundDbType" type="select" label="compoundDbType" help="Database type for compound database to be used full database available on request - contact t.n.lawson@bham.ac.uk)." > + <option value="sqlite" selected="true">SQLite</option> + <option value="local_config" >Locally configured MySQL, Postgres or SQLite database</option> + </param> + <when value="sqlite"> + <param type="data" name="compoundDbPth" label="SQLite compound database pth" format="sqlite" help=""/> + </when> + <when value="local_config"> + </when> + <when value="msPurityData"> + </when> + </conditional> + </inputs> <outputs> <data name="combined_annotations_sqlite" from_work_dir="combined_annotations.sqlite" format="sqlite" label="${tool.name} on ${on_string}: sqlite" /> @@ -53,15 +103,13 @@ </outputs> <tests> <test> - <param name="sm_resultPth" value="spectralMatching_db_with_spectral_matching.sqlite" /> + <param name="sm_resultPth" value="combinedAnnotation_input_spectralMatching.sqlite" /> <param name="metfrag_resultPth" value="combineAnnotations_input_metfrag.tsv" /> <param name="sirius_csi_resultPth" value="combineAnnotations_input_sirus_csifingerid.tsv" /> <param name="probmetab_resultPth" value="combineAnnotations_input_probmetab.tsv" /> - <output name="combined_annotations_tsv" file="combineAnnotations_combined_annotations.tsv" ftype="tsv" > - <assert_contents> - <has_n_columns n="32" /> - </assert_contents> - </output> + <param name="beams_resultPth" value="combineAnnotations_input_beams.tsv" /> + <param name="compoundDbTypeCond|compoundDbPth" value="metab_compound_subset.sqlite" /> + <output name="combined_annotations_tsv" file="combineAnnotations_combined_annotations.tsv" ftype="tsv" /> <output name="combined_annotations_sqlite" file="combineAnnotations_combined_annotations.sqlite" ftype="sqlite" compare="sim_size"/> </test> </tests>
--- a/createMSP.R Thu Jun 27 12:46:00 2019 -0400 +++ b/createMSP.R Fri Sep 13 12:01:27 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')
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/dbconfig.R Fri Sep 13 12:01:27 2019 -0400 @@ -0,0 +1,22 @@ +compoundDbType <- 'mysql' +compoundDbPth <- NA +compoundDbName <- 'metab_compound' +compoundDbPort <- '3306' +compoundDbUser <- 'metab_compound' +compoundDbPass <- 'metab_compound' + +q_dbPth <- NA +q_dbType <- NA +q_dbHost <- NA +q_dbPort <- NA +q_dbUser <- NA +q_dbName <- NA +q_dbPass <- NA + +l_dbPth <- NA +l_dbType <- NA +l_dbHost <- NA +l_dbPort <- NA +l_dbUser <- NA +l_dbName <- NA +l_dbPass <- NA
--- a/macros.xml Thu Jun 27 12:46:00 2019 -0400 +++ b/macros.xml Fri Sep 13 12:01:27 2019 -0400 @@ -1,6 +1,6 @@ <?xml version="1.0"?> <macros> - <token name="@TOOL_VERSION@">1.11.3</token> + <token name="@TOOL_VERSION@">1.11.4</token> <token name="@GALAXY_TOOL_VERSION@">0.2.5</token> <xml name="requirements"> @@ -107,17 +107,15 @@ token_user="True" token_mspuritydatalib="False" token_msp="False" token_help=""> <conditional name="@QL_SHRT@_dbPth_con"> <param name="@QL_SHRT@_dbPth_select" type="select" label="Input" help="@HELP@" > - <option value="userdb" selected="@USER@" >SQLite database of (LC)-MS/MS data</option> + <option value="sqlite" selected="@USER@" >SQLite database of (LC)-MS/MS data</option> + <option value="local_config" selected="@USER@" >Locally configured MySQL or Postgres database</option> <option value="msPurityData" selected="@MSPURITYDATALIB@" >Prepared database of MassBank, HMDB, LipidBlast and GNPS</option> - <option value="msp" >MSP file (SQLite database will be created using using msp2db)</option> </param> - <when value="userdb"> + <when value="sqlite"> <param type="data" name="@QL_SHRT@_dbPth" label="@QL@ SQLite database" format="sqlite" help=""/> </when> - <when value="msp"> - <param type="data" name="@QL_SHRT@_msp" label="@QL@ MSP file" format="msp" help=""/> + <when value="local_config"> </when> - <when value="msPurityData"> </when> </conditional>
--- a/purityA.R Thu Jun 27 12:46:00 2019 -0400 +++ b/purityA.R Fri Sep 13 12:01:27 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$galaxy_names)){
--- a/spectralMatching.R Thu Jun 27 12:46:00 2019 -0400 +++ b/spectralMatching.R Fri Sep 13 12:01:27 2019 -0400 @@ -2,13 +2,18 @@ library(msPurityData) library(optparse) print(sessionInfo()) - +# load in library spectra config +source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } +source_local("dbconfig.R") option_list <- list( make_option(c("-o", "--outDir"), type="character"), make_option("--q_dbPth", type="character"), make_option("--l_dbPth", type="character"), + make_option("--q_dbType", type="character", default=NA), + make_option("--l_dbType", type="character", default=NA), + make_option("--q_msp", type="character", default=NA), make_option("--l_msp", type="character", default=NA), @@ -98,23 +103,23 @@ if(!is.null(opt$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 + )
--- a/test-data/combineAnnotations_combined_annotations.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/combineAnnotations_combined_annotations.tsv Fri Sep 13 12:01:27 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]+"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/combineAnnotations_input_beams.tsv Fri Sep 13 12:01:27 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
--- a/test-data/combineAnnotations_input_metfrag.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/combineAnnotations_input_metfrag.tsv Fri Sep 13 12:01:27 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
--- a/test-data/combineAnnotations_input_probmetab.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/combineAnnotations_input_probmetab.tsv Fri Sep 13 12:01:27 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
--- a/test-data/combineAnnotations_input_sirus_csifingerid.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/combineAnnotations_input_sirus_csifingerid.tsv Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_input_metadata.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_input_metadata.tsv Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_av_all.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_av_all.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_av_all_and_all_xcms.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_av_all_metadata.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_av_all_metadata.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_av_inter.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_av_inter.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_av_intra.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_av_intra.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_max.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_max.msp Fri Sep 13 12:01:27 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
--- a/test-data/createMSP_output_scans_all.msp Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/createMSP_output_scans_all.msp Fri Sep 13 12:01:27 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
--- a/test-data/spectralMatching_matched_results.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/spectralMatching_matched_results.tsv Fri Sep 13 12:01:27 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"
--- a/test-data/spectralMatching_xcms_matched_results.tsv Thu Jun 27 12:46:00 2019 -0400 +++ b/test-data/spectralMatching_xcms_matched_results.tsv Fri Sep 13 12:01:27 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"