Mercurial > repos > mmonsoor > camera_combinexsannos
changeset 4:87570e9b71f5 draft
planemo upload commit 9d47e3b467dbbe0af0d90a937c5e9f2c4b958c4b
| author | lecorguille |
|---|---|
| date | Mon, 25 Apr 2016 11:07:23 -0400 |
| parents | 4ca5c7bbc6cf |
| children | 65770fbcb319 |
| files | CAMERA.r README.rst abims_CAMERA_combinexsAnnos.xml lib.r macros.xml planemo.sh planemo_test.sh repository_dependencies.xml test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.negative.Rdata test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.Rdata test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv test-data/xset.group.retcor.group.fillPeaks.annotate.negative.Rdata test-data/xset.group.retcor.group.fillPeaks.annotate.positive.Rdata test-data/xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv tool_dependencies.xml |
| diffstat | 15 files changed, 582 insertions(+), 482 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CAMERA.r Mon Apr 25 11:07:23 2016 -0400 @@ -0,0 +1,175 @@ +#!/usr/bin/env Rscript +# CAMERA.r version="2.2.1" + + + +# ----- PACKAGE ----- +cat("\tPACKAGE INFO\n") + +setRepositories(graphics=F, ind=31) + +#pkgs=c("xcms","batch") +pkgs=c("parallel","BiocGenerics", "Biobase", "Rcpp", "mzR", "xcms","snow","igraph","CAMERA","multtest","batch") +for(p in pkgs) { + suppressPackageStartupMessages(suppressWarnings(library(p, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) + cat(p,"\t",as.character(packageVersion(p)),"\n",sep="") +} +source_local <- function(fname){ argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } + +cat("\n\n"); + + + +# ----- ARGUMENTS ----- +cat("\tARGUMENTS INFO\n") + +listArguments = parseCommandArgs(evaluate=FALSE) #interpretation of arguments given in command line as an R list of objects +write.table(as.matrix(listArguments), col.names=F, quote=F, sep='\t') + +cat("\n\n"); + + +# ----- PROCESSING INFILE ----- +cat("\tINFILE PROCESSING INFO\n") + +#image is an .RData file necessary to use xset variable given by previous tools +if (!is.null(listArguments[["image"]])){ + load(listArguments[["image"]]); listArguments[["image"]]=NULL +} + +if (listArguments[["xfunction"]] %in% c("combinexsAnnos")) { + load(listArguments[["image_pos"]]) + xaP=xa + listOFlistArgumentsP=listOFlistArguments + if (exists("xsAnnotate_object")) xaP=xsAnnotate_object + + diffrepP=NULL + if (exists("diffrep")) diffrepP=diffrep + + load(listArguments[["image_neg"]]) + xaN=xa + listOFlistArgumentsN=listOFlistArguments + if (exists("xsAnnotate_object")) xaN=xsAnnotate_object + + diffrepN=NULL + if (exists("diffrep")) diffrepN=diffrep +} + + +cat("\n\n") + + +# ----- ARGUMENTS PROCESSING ----- +cat("\tARGUMENTS PROCESSING INFO\n") + +# Save arguments to generate a report +if (!exists("listOFlistArguments")) listOFlistArguments=list() +listOFlistArguments[[paste(format(Sys.time(), "%y%m%d-%H:%M:%S_"),listArguments[["xfunction"]],sep="")]] = listArguments + + +#saving the commun parameters +thefunction = listArguments[["xfunction"]] +listArguments[["xfunction"]]=NULL #delete from the list of arguments + +xsetRdataOutput = paste(thefunction,"RData",sep=".") +if (!is.null(listArguments[["xsetRdataOutput"]])){ + xsetRdataOutput = listArguments[["xsetRdataOutput"]]; listArguments[["xsetRdataOutput"]]=NULL +} + +rplotspdf = "Rplots.pdf" +if (!is.null(listArguments[["rplotspdf"]])){ + rplotspdf = listArguments[["rplotspdf"]]; listArguments[["rplotspdf"]]=NULL +} + +dataMatrixOutput = "dataMatrix.tsv" +if (!is.null(listArguments[["dataMatrixOutput"]])){ + dataMatrixOutput = listArguments[["dataMatrixOutput"]]; listArguments[["dataMatrixOutput"]]=NULL +} + +variableMetadataOutput = "variableMetadata.tsv" +if (!is.null(listArguments[["variableMetadataOutput"]])){ + variableMetadataOutput = listArguments[["variableMetadataOutput"]]; listArguments[["variableMetadataOutput"]]=NULL +} + +if (!is.null(listArguments[["new_file_path"]])){ + new_file_path = listArguments[["new_file_path"]]; listArguments[["new_file_path"]]=NULL +} + +#Import the different functions +source_local("lib.r") + +#necessary to unzip .zip file uploaded to Galaxy +#thanks to .zip file it's possible to upload many file as the same time conserving the tree hierarchy of directories + + +if (!is.null(listArguments[["zipfile"]])){ + zipfile= listArguments[["zipfile"]]; listArguments[["zipfile"]]=NULL +} + +# We unzip automatically the chromatograms from the zip files. +if (thefunction %in% c("annotatediff")) { + if(exists("zipfile") && (zipfile!="")) { + if(!file.exists(zipfile)){ + error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") + print(error_message) + stop(error_message) + } + + #unzip + suppressWarnings(unzip(zipfile, unzip="unzip")) + + #get the directory name + filesInZip=unzip(zipfile, list=T); + directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); + directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] + directory = "." + if (length(directories) == 1) directory = directories + + cat("files_root_directory\t",directory,"\n") + } +} + + + +#addition of xset object to the list of arguments in the first position +if (exists("xset") != 0){ + listArguments=append(list(xset), listArguments) +} + +cat("\n\n") + + + + +# ----- PROCESSING INFO ----- +cat("\tMAIN PROCESSING INFO\n") + +#change the default display settings +pdf(file=rplotspdf, width=16, height=12) + + +if (thefunction %in% c("annotatediff")) { + results_list=annotatediff(xset=xset,listArguments=listArguments,variableMetadataOutput=variableMetadataOutput,dataMatrixOutput=dataMatrixOutput,new_file_path=new_file_path) + xa=results_list[["xa"]] + diffrep=results_list[["diffrep"]] + variableMetadata=results_list[["variableMetadata"]] + + cat("\n\n") + cat("\tXSET OBJECT INFO\n") + print(xa) +} + +if (thefunction %in% c("combinexsAnnos")) { + cAnnot=combinexsAnnos_function(xaP=xaP,xaN=xaN,listOFlistArgumentsP=listOFlistArgumentsP,listOFlistArgumentsN=listOFlistArgumentsN,diffrepP=diffrepP,diffrepN=diffrepN,convert_param=listArguments[["convert_param"]],pos=listArguments[["pos"]],tol=listArguments[["tol"]],ruleset=listArguments[["ruleset"]],keep_meta=listArguments[["keep_meta"]],variableMetadataOutput=variableMetadataOutput) +} + +dev.off() + + +#saving R data in .Rdata file to save the variables used in the present tool +objects2save = c("xa","variableMetadata","diffrep","cAnnot","listOFlistArguments","zipfile") +save(list=objects2save[objects2save %in% ls()], file=xsetRdataOutput) + +cat("\n\n") + +cat("\tDONE\n")
--- a/README.rst Mon Feb 22 16:49:04 2016 -0500 +++ b/README.rst Mon Apr 25 11:07:23 2016 -0400 @@ -2,6 +2,11 @@ Changelog/News -------------- +**Version 2.0.4 - 21/04/2016** + +- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 + + **Version 2.0.3 - 10/02/2016** - BUGFIX: better management of errors. Datasets remained green although the process failed @@ -20,3 +25,12 @@ - NEW: combinexsAnnos Check CAMERA ion species annotation due to matching with opposite ion mode + +Test Status +----------- + +Planemo test using conda: passed + +Planemo test using source env.sh: passed + +Planemo shed_test : passed
--- a/abims_CAMERA_combinexsAnnos.xml Mon Feb 22 16:49:04 2016 -0500 +++ b/abims_CAMERA_combinexsAnnos.xml Mon Apr 25 11:07:23 2016 -0400 @@ -1,21 +1,16 @@ -<tool id="abims_CAMERA_combinexsAnnos" name="CAMERA.combinexsAnnos" version="2.0.3"> +<tool id="abims_CAMERA_combinexsAnnos" name="CAMERA.combinexsAnnos" version="2.0.4"> <description>Wrapper function for the combinexsAnnos CAMERA function. Returns a dataframe with recalculated annotations.</description> - <requirements> - <requirement type="package" version="3.1.2">R</requirement> - <requirement type="binary">Rscript</requirement> - <requirement type="package" version="1.44.0">xcms</requirement> - <requirement type="package" version="1.22.0">camera</requirement> - <requirement type="package" version="2.2.0">camera_w4m_script</requirement> - </requirements> + <macros> + <import>macros.xml</import> + </macros> - <stdio> - <exit_code range="1:" level="fatal" /> - </stdio> + <expand macro="requirements"/> + <expand macro="stdio"/> <command><![CDATA[ - CAMERA.r + @COMMAND_CAMERA_SCRIPT@ xfunction combinexsAnnos image_pos $image_pos image_neg $image_neg @@ -52,31 +47,19 @@ <tests> <test> <!-- TODO: generer des vrais dataset pos et neg--> - <param name="image_pos" value="xset.group.retcor.group.fillPeaks.annotate.positive.Rdata"/> - <param name="image_neg" value="xset.group.retcor.group.fillPeaks.annotate.negative.Rdata"/> + <param name="image_pos" value="faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.Rdata"/> + <param name="image_neg" value="faahOK.xset.group.retcor.group.fillPeaks.annotate.negative.Rdata"/> <param name="pos" value="TRUE"/> <param name="tol" value="2"/> <param name="ruleset" value="1,1"/> - <output name="variableMetadata" file="xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv" /> + <output name="variableMetadata" file="faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv" /> </test> </tests> <help><![CDATA[ - -.. class:: infomark - -**Authors** Carsten Kuhl ckuhl@ipb-halle.de, Ralf Tautenhahn rtautenh@scripps.edu, Steffen Neumann sneumann@@ipb-halle.de - -.. class:: infomark - -**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@univ-nantes.fr - part of Workflow4Metabolomics.org [W4M] - - | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. - ---------------------------------------------------- - - + +@HELP_AUTHORS@ ======================= Xcms.combinexsAnnos @@ -209,6 +192,11 @@ Changelog/News -------------- +**Version 2.0.4 - 21/04/2016** + +- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 + + **Version 2.0.3 - 10/02/2016** - BUGFIX: better management of errors. Datasets remained green although the process failed @@ -230,10 +218,7 @@ ]]></help> - <citations> - <citation type="doi"> 10.1021/ac202450g</citation> - <citation type="doi">10.1093/bioinformatics/btu813</citation> - </citations> + <expand macro="citation" /> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib.r Mon Apr 25 11:07:23 2016 -0400 @@ -0,0 +1,188 @@ +# lib.r version="2.2.1" + +#The function create a pdf from the different png generated by diffreport +diffreport_png2pdf <- function(filebase, new_file_path) { + + pdfEicOutput = paste(new_file_path,filebase,"-eic_visible_pdf",sep="") + pdfBoxOutput = paste(new_file_path,filebase,"-box_visible_pdf",sep="") + + system(paste("gm convert ",filebase,"_eic/*.png ",filebase,"_eic.pdf",sep="")) + system(paste("gm convert ",filebase,"_box/*.png ",filebase,"_box.pdf",sep="")) + + file.copy(paste(filebase,"_eic.pdf",sep=""), pdfEicOutput) + file.copy(paste(filebase,"_box.pdf",sep=""), pdfBoxOutput) +} + +#The function annotateDiffreport without the corr function which bugs +annotatediff <- function(xset=xset, listArguments=listArguments, variableMetadataOutput="variableMetadata.tsv", dataMatrixOutput="dataMatrix.tsv",new_file_path=NULL) { + # Resolve the bug with x11, with the function png + options(bitmapType='cairo') + + #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res=try(is.null(xset@filled)) + + # ------ annot ------- + listArguments[["calcCiS"]]=as.logical(listArguments[["calcCiS"]]) + listArguments[["calcIso"]]=as.logical(listArguments[["calcIso"]]) + listArguments[["calcCaS"]]=as.logical(listArguments[["calcCaS"]]) + + #graphMethod parameter bugs where this parameter is not defined in quick=true + if(listArguments[["quick"]]==TRUE) { + xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) + } + else { + xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],graphMethod=listArguments[["graphMethod"]],cor_eic_th=listArguments[["cor_eic_th"]],pval=listArguments[["pval"]],calcCiS=listArguments[["calcCiS"]],calcIso=listArguments[["calcIso"]],calcCaS=listArguments[["calcCaS"]],multiplier=listArguments[["multiplier"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) + + } + peakList=getPeaklist(xa,intval=listArguments[["intval"]]) + peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + + + # --- Multi condition : diffreport --- + diffrep=NULL + if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))>=2) { + #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res=try(is.null(xset@filled)) + classes=levels(sampclass(xset)) + x=1:(length(classes)-1) + for (i in seq(along=x) ) { + y=1:(length(classes)) + for (n in seq(along=y)){ + if(i+n <= length(classes)){ + filebase=paste(classes[i],class2=classes[i+n],sep="-vs-") + + diffrep=diffreport(object=xset,class1=classes[i],class2=classes[i+n],filebase=filebase,eicmax=listArguments[["eicmax"]],eicwidth=listArguments[["eicwidth"]],sortpval=TRUE,value=listArguments[["value"]],h=listArguments[["h"]],w=listArguments[["w"]],mzdec=listArguments[["mzdec"]]) + #combines results + diffreportTSV=merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F) + diffreportTSV=cbind(diffreportTSV[,!(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))],diffreportTSV[,(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))]) + + if(listArguments[["sortpval"]]){ + diffreportTSV=diffreportTSV[order(diffreportTSV$pvalue), ] + } + + if (listArguments[["convert_param"]]){ + #converting the retention times (seconds) into minutes + diffreportTSV$rt=diffreportTSV$rt/60;diffreportTSV$rtmin=diffreportTSV$rtmin/60; diffreportTSV$rtmax=diffreportTSV$rtmax/60; + } + write.table(diffreportTSV, sep="\t", quote=FALSE, row.names=FALSE, file=paste(new_file_path,filebase,"-tabular_visible_tabular",sep="")) + + if (listArguments[["eicmax"]] != 0) { + diffreport_png2pdf(filebase, new_file_path) + } + } + } + } + } + + + + + # --- variableMetadata --- + variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + # if we have 2 conditions, we keep stat of diffrep + if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))==2) { + variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F) + if(exists("listArguments[[\"sortpval\"]]")){ + variableMetadata=variableMetadata[order(variableMetadata$pvalue), ] + } + } + + variableMetadataOri=variableMetadata + if (listArguments[["convert_param"]]){ + #converting the retention times (seconds) into minutes + print("converting the retention times into minutes in the variableMetadata") + variableMetadata$rt=variableMetadata$rt/60;variableMetadata$rtmin=variableMetadata$rtmin/60; variableMetadata$rtmax=variableMetadata$rtmax/60; + } + #Transform metabolites name + variableMetadata$name= paste("M",round(variableMetadata$mz,digits=listArguments[["num_digits"]]),"T",round(variableMetadata$rt),sep="") + write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) + + # --- dataMatrix --- + dataMatrix = peakList[,(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + dataMatrix=cbind(peakList$name,dataMatrix); colnames(dataMatrix)[1] = c("name"); + + if (listArguments[["convert_param"]]){ + #converting the retention times (seconds) into minutes + print("converting the retention times into minutes in the dataMatrix ids") + peakList$rt=peakList$rt/60 + } + dataMatrix$name= paste("M",round(peakList$mz,digits=listArguments[["num_digits"]]),"T",round(peakList$rt),sep="") + write.table(dataMatrix, sep="\t", quote=FALSE, row.names=FALSE, file=dataMatrixOutput) + + return(list("xa"=xa,"diffrep"=diffrep,"variableMetadata"=variableMetadataOri)); + +} + + +combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,convert_param=FALSE,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, variableMetadataOutput="variableMetadata.tsv"){ + + #Load the two Rdata to extract the xset objects from positive and negative mode + cat("\tObject xset from positive mode\n") + print(xaP) + cat("\n") + + cat("\tObject xset from negative mode\n") + print(xaN) + cat("\n") + + cat("\n") + cat("\tCombining...\n") + #Convert the string to numeric for creating matrix + row=as.numeric(strsplit(ruleset,",")[[1]][1]) + column=as.numeric(strsplit(ruleset,",")[[1]][2]) + ruleset=cbind(row,column) + #Test if the file comes from an older version tool + if ((!is.null(xaP)) & (!is.null(xaN))) { + #Launch the combinexsannos function from CAMERA + cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset) + } else { + stop("You must relauch the CAMERA.annotate step with the lastest version.") + } + + + + if(pos){ + xa=xaP + listOFlistArgumentsP=listOFlistArguments + mode="neg. Mode" + } else { + xa=xaN + listOFlistArgumentsN=listOFlistArguments + mode="pos. Mode" + } + intval = "into"; for (steps in names(listOFlistArguments)) { if (!is.null(listOFlistArguments[[steps]]$intval)) intval = listOFlistArguments[[steps]]$intval } + peakList=getPeaklist(xa,intval=intval) + peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]); + variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] + + #Test if there are more than two classes (conditions) + if ( nlevels(sampclass(xaP@xcmsSet))==2 & (!is.null(diffrepN)) & (!is.null(diffrepP))) { + diffrepP = diffrepP[,c("name","fold","tstat","pvalue")]; colnames(diffrepP) = paste("P.",colnames(diffrepP),sep="") + diffrepN = diffrepN[,c("name","fold","tstat","pvalue")]; colnames(diffrepN) = paste("N.",colnames(diffrepN),sep="") + + variableMetadata = merge(variableMetadata, diffrepP, by.x="name", by.y="P.name") + variableMetadata = merge(variableMetadata, diffrepN, by.x="name", by.y="N.name") + } + + rownames(variableMetadata) = NULL + #TODO: checker + #colnames(variableMetadata)[1:2] = c("name","mz/rt"); + + #If the user want to convert the retention times (seconds) into minutes. + if (listArguments[["convert_param"]]){ + #converting the retention times (seconds) into minutes + cat("\tConverting the retention times into minutes\n") + variableMetadata$rtmed=cAnnot$rt/60; variableMetadata$rtmin=cAnnot$rtmin/60; variableMetadata$rtmax=cAnnot$rtmax/60; + } + + #If the user want to keep only the metabolites which match a difference + if(keep_meta){ + variableMetadata=variableMetadata[variableMetadata[,c(mode)]!="",] + } + + #Write the output into a tsv file + write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) + return(variableMetadata); + +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Mon Apr 25 11:07:23 2016 -0400 @@ -0,0 +1,46 @@ +<?xml version="1.0"?> +<macros> + <xml name="requirements"> + <requirements> + <requirement type="package" version="3.1.2">R</requirement> + <requirement type="package" version="0.4_1">r-snow</requirement> + <requirement type="package" version="1.26.0">bioconductor-camera</requirement> + <requirement type="package" version="2.26.0">bioconductor-multtest</requirement> + <requirement type="package" version="1.1_4">r-batch</requirement> + <requirement type="package" version="1.6.17">libpng</requirement> + <requirement type="package" version="1.3.20">graphicsmagick</requirement> + </requirements> + </xml> + <xml name="stdio"> + <stdio> + <exit_code range="1" level="fatal" /> + </stdio> + </xml> + + <token name="@COMMAND_CAMERA_SCRIPT@"> + LANG=C Rscript $__tool_directory__/CAMERA.r + </token> + + <token name="@HELP_AUTHORS@"> +.. class:: infomark + +**Authors** Colin A. Smith csmith@scripps.edu, Ralf Tautenhahn rtautenh@gmail.com, Steffen Neumann sneumann@ipb-halle.de, Paul Benton hpaul.benton08@imperial.ac.uk and Christopher Conley cjconley@ucdavis.edu + +.. class:: infomark + +**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@oniris-nantes.fr - part of Workflow4Metabolomics.org [W4M] + + | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. + +--------------------------------------------------- + + </token> + + + <xml name="citation"> + <citations> + <citation type="doi">10.1021/ac202450g</citation> + <citation type="doi">10.1093/bioinformatics/btu813</citation> + </citations> + </xml> +</macros>
--- a/planemo.sh Mon Feb 22 16:49:04 2016 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -planemo shed_init -f --name=camera_combinexsannos --owner=lecorguille --description="[W4M][GC-MS] CAMERA R Package - Preprocessing - combinexsAnnos Check CAMERA ion species annotation due to matching with opposite ion mode" --homepage_url="http://workflow4metabolomics.org" --long_description="Part of the W4M project: http://workflow4metabolomics.org CAMERA: http://bioconductor.org/packages/release/bioc/html/CAMERA.html This function check annotations of ion species with the help of a sample from opposite ion mode. As first step it searches for pseudospectra from the positive and the negative sample within a retention time window. For every result the m/z differences between both samples are matched against specific rules, which are combinations from pos. and neg. ion species. As example M+H and M-H with a m/z difference of 2.014552. If two ions matches such a difference, the ion annotations are changed (previous annotation is wrong), confirmed or added. Returns the peaklist from one ion mode with recalculated annotations. BEWARE: this tool don't come with its script. You will need to install the dedicated package_camara_w4m_script too" --category="Metabolomics"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/planemo_test.sh Mon Apr 25 11:07:23 2016 -0400 @@ -0,0 +1,19 @@ +# Example of planemo command to launch test + +# Note: --galaxy_branch "dev" is set to deal with zip file + + +# -- Use of conda dependencies +planemo conda_init --conda_prefix /tmp/mc +planemo conda_install --conda_prefix /tmp/mc . +planemo test --install_galaxy --conda_prefix /tmp/mc --conda_dependency_resolution --galaxy_branch "dev" + +#All 1 test(s) executed passed. +#abims_CAMERA_combinexsAnnos[0]: passed + + +# -- Use of shed_test +planemo shed_test --install_galaxy -t testtoolshed + +#All 1 test(s) executed passed. +#testtoolshed.g2.bx.psu.edu/repos/mmonsoor/camera_combinexsannos/abims_CAMERA_combinexsAnnos/2.0.4[0]: passed
--- a/repository_dependencies.xml Mon Feb 22 16:49:04 2016 -0500 +++ b/repository_dependencies.xml Mon Apr 25 11:07:23 2016 -0400 @@ -1,4 +1,5 @@ <?xml version="1.0"?> <repositories> <repository changeset_revision="4a51ab3d8ecf" name="rdata_camera_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> + <repository changeset_revision="d64562a4ebb3" name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> </repositories>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv Mon Apr 25 11:07:23 2016 -0400 @@ -0,0 +1,116 @@ +name mz mzmin mzmax rt rtmin rtmax npeaks KO WT isotopes adduct pcgroup isotopes.1 adduct.1 pcgroup.1 neg. Mode +M208T3291 207.800003051758 207.800003051758 207.800003051758 3291.29196703023 3291.29196703023 3291.29196703023 1 1 0 2102 [M+H]+ 206.793 2102 Found [M+H]+/[M-H]- +M210T3110 210.199996948242 210.199996948242 210.199996948242 3110.11088685014 3110.11088685014 3110.11088685014 1 1 0 5340 [M+H]+ 209.193 5340 Found [M+H]+/[M-H]- +M228T3846 228.199996948242 228.199996948242 228.199996948242 3846.02686621606 3844.71679072309 3847.33694170903 2 1 1 [M+H-C6H8O6]+ 403.216 [M+2H-NH3]2+ 471.41 21 [M+H]+ 227.193 21 Found [M+H]+/[M-H]- +M235T3976 234.900009155273 234.900009155273 234.900009155273 3976.03175698205 3976.03175698205 3976.03175698205 1 0 1 2000 [M+H]+ 233.893 2000 Found [M+H]+/[M-H]- +M236T3873 236.199996948242 236.199996948242 236.199996948242 3872.50458166888 3872.50458166888 3872.50458166888 1 0 1 2733 [M+H]+ 235.193 2733 Found [M+H]+/[M-H]- +M238T2755 238.199996948242 238.199996948242 238.199996948242 2754.64826033204 2754.64826033204 2754.64826033204 1 0 1 4595 [M+H]+ 237.193 4595 Found [M+H]+/[M-H]- +M239T4130 239 239 239 4130.33844192957 4130.33844192957 4130.33844192957 1 0 1 1473 [M+H]+ 237.993 1473 Found [M+H]+/[M-H]- +M250T4052 250.199996948242 250.199996948242 250.199996948242 4051.60950608857 4051.60950608857 4051.60950608857 1 1 0 77 [M+H]+ 249.193 77 Found [M+H]+/[M-H]- +M258T3448 258.200012207031 258.200012207031 258.200012207031 3448.2651342683 3446.56346688244 3449.96680165415 2 1 1 2922 [M+H]+ 257.193 2922 Found [M+H]+/[M-H]- +M261T2686 261.200012207031 261.200012207031 261.200012207031 2685.68075810517 2685.68075810517 2685.68075810517 1 0 1 640 [M+H]+ 260.193 640 Found [M+H]+/[M-H]- +M266T3323 266.399993896484 266.399993896484 266.399993896484 3322.77149725563 3322.77149725563 3322.77149725563 1 0 1 16 [M+H]+ 265.393 16 Found [M+H]+/[M-H]- +M275T2920 275.200012207031 275.200012207031 275.200012207031 2920.28496696996 2920.28496696996 2920.28496696996 1 0 1 2868 [M+H]+ 274.193 2868 Found [M+H]+/[M-H]- +M276T3867_1 275.899993896484 275.899993896484 275.899993896484 3866.89893599656 3866.89893599656 3866.89893599656 1 1 0 21 [M+H]+ 274.893 21 Found [M+H]+/[M-H]- +M276T2603 276.200012207031 276.200012207031 276.200012207031 2602.85397459635 2602.85397459635 2602.85397459635 1 1 0 5243 [M+H]+ 275.193 5243 Found [M+H]+/[M-H]- +M284T3653 284.100006103516 284.100006103516 284.100006103516 3652.85708680252 3652.85708680252 3652.85708680252 1 1 0 [M+H-CH3]+ 298.114 47 [M+H]+ 283.093 47 Found [M+H]+/[M-H]- +M287T4128 287.100006103516 287.100006103516 287.100006103516 4128.44542811787 4128.44542811787 4128.44542811787 1 1 0 23 [M+H]+ 286.093 23 Found [M+H]+/[M-H]- +M304T3912 304 304 304 3911.73383581848 3911.73383581848 3911.73383581848 1 0 1 4817 [M+H]+ 302.993 4817 Found [M+H]+/[M-H]- +M304T2622 304 304 304 2621.82968780046 2621.82968780046 2621.82968780046 1 0 1 2642 [M+H]+ 302.993 2642 Found [M+H]+/[M-H]- +M310T3484 310.200012207031 310.200012207031 310.200012207031 3483.91470694154 3483.91470694154 3483.91470694154 1 1 0 [M+H-H20]+ 327.208 31 [M+H]+ 309.193 31 Found [M+H]+/[M-H]- +M311T3667 311.200012207031 311.200012207031 311.200012207031 3667.39351291676 3667.39351291676 3667.39351291676 1 1 0 [M+H]+ 310.189 2 [M+H]+ 310.189 2 Found [M+H]+/[M-H]- +M317T4122 317 317 317 4122.17726376076 4122.17726376076 4122.17726376076 1 1 0 1716 [M+H]+ 315.993 1716 Found [M+H]+/[M-H]- +M319T3963 319.300018310547 319.300018310547 319.300018310547 3963.24477198361 3963.24477198361 3963.24477198361 1 0 1 1982 [M+H]+ 318.293 1982 Found [M+H]+/[M-H]- +M326T3910 326.300018310547 326.300018310547 326.300018310547 3910.16592439504 3910.16592439504 3910.16592439504 1 0 1 4822 [M+H]+ 325.293 4822 Found [M+H]+/[M-H]- +M329T3539 329 329 329 3538.57945160982 3538.57945160982 3538.57945160982 1 0 1 1952 [M+H]+ 327.993 1952 Found [M+H]+/[M-H]- +M330T3500 330.200012207031 330.200012207031 330.200012207031 3500.20040677211 3496.75308645138 3503.64772709283 2 1 1 [2M+Na+K]2+ 299.215 76 [M+H]+ 329.193 76 Found [M+H]+/[M-H]- +M333T3521 333 333 333 3520.57714024828 3520.57714024828 3520.57714024828 1 0 1 368 [M+H]+ 331.993 368 Found [M+H]+/[M-H]- +M341T3309 341.200012207031 341.200012207031 341.200012207031 3308.58072998214 3308.58072998214 3308.58072998214 1 0 1 4 [M+H]+ 340.193 4 Found [M+H]+/[M-H]- +M341T4172 341.399993896484 341.399993896484 341.399993896484 4172.42311655854 4172.42311655854 4172.42311655854 1 1 0 4369 [M+H]+ 340.393 4369 Found [M+H]+/[M-H]- +M342T3038 342.300018310547 342.300018310547 342.300018310547 3038.15131755569 3038.15131755569 3038.15131755569 1 0 1 3220 [M+H]+ 341.293 3220 Found [M+H]+/[M-H]- +M345T3788 345 345 345 3788.06929478123 3788.06929478123 3788.06929478123 1 0 1 4445 [M+H]+ 343.993 4445 Found [M+H]+/[M-H]- +M348T3493 348.200012207031 348.200012207031 348.200012207031 3493.19473595505 3488.78600287563 3495.99683372091 3 1 2 31 [M+H]+ 347.193 31 Found [M+H]+/[M-H]- +M349T4038 348.899993896484 348.899993896484 348.899993896484 4038.4655434023 4038.4655434023 4038.4655434023 1 0 1 3765 [M+H]+ 347.893 3765 Found [M+H]+/[M-H]- +M350T3215 350 350 350 3214.6396934876 3214.6396934876 3214.6396934876 1 1 0 4315 [M+H]+ 348.993 4315 Found [M+H]+/[M-H]- +M350T3484 350.200012207031 350.200012207031 350.200012207031 3484.15058009239 3484.15058009239 3484.15058009239 1 0 1 [41][M]+ [M+Na]+ 327.208 31 [41][M]+ [M+H]+ 349.193 31 Found [M+H]+/[M-H]- +M354T4176 354.300018310547 354.300018310547 354.300018310547 4176.48836940693 4176.48836940693 4176.48836940693 1 0 1 4388 [M+H]+ 353.293 4388 Found [M+H]+/[M-H]- +M361T3500 361 361 361 3499.90373818767 3499.90373818767 3499.90373818767 1 1 0 3374 [M+H]+ 359.993 3374 Found [M+H]+/[M-H]- +M362T3394 362.300018310547 362.300018310547 362.300018310547 3394.46678522768 3394.46678522768 3394.46678522768 1 0 1 502 [M+H]+ 361.293 502 Found [M+H]+/[M-H]- +M363T3890 363 363 363 3889.77519285019 3889.77519285019 3889.77519285019 1 0 1 2235 [M+H]+ 361.993 2235 Found [M+H]+/[M-H]- +M369T4287 369.100006103516 369.100006103516 369.100006103516 4286.86322276304 4286.86322276304 4286.86322276304 1 1 0 6094 [M+H]+ 368.093 6094 Found [M+H]+/[M-H]- +M371T4218 371.300018310547 371.300018310547 371.300018310547 4217.96617539246 4217.96617539246 4217.96617539246 1 1 0 5327 [M+H]+ 370.293 5327 Found [M+H]+/[M-H]- +M372T4221 372.300018310547 372.300018310547 372.300018310547 4221.33434899811 4221.33434899811 4221.33434899811 1 0 1 5985 [M+H]+ 371.293 5985 Found [M+H]+/[M-H]- +M375T2994 375.200012207031 375.200012207031 375.200012207031 2994.06985896253 2994.06985896253 2994.06985896253 1 0 1 32 [M+H]+ 374.193 32 Found [M+H]+/[M-H]- +M378T3345 377.899993896484 377.899993896484 377.899993896484 3344.8775026371 3344.8775026371 3344.8775026371 1 1 0 802 [M+H]+ 376.893 802 Found [M+H]+/[M-H]- +M396T4099 396.300018310547 396.300018310547 396.300018310547 4098.66503647187 4098.66503647187 4098.66503647187 2 1 0 150 [M+H]+ 395.293 150 Found [M+H]+/[M-H]- +M399T3288 399 399 399 3287.55118520376 3287.55118520376 3287.55118520376 1 0 1 2111 [M+H]+ 397.993 2111 Found [M+H]+/[M-H]- +M404T2691 404.100006103516 404.100006103516 404.100006103516 2690.57128216482 2690.57128216482 2690.57128216482 1 0 1 [M+H-H20]+ 421.11 6 [M+H]+ 403.093 6 Found [M+H]+/[M-H]- +M406T3575 406 406 406 3574.63014348789 3574.63014348789 3574.63014348789 1 0 1 1668 [M+H]+ 404.993 1668 Found [M+H]+/[M-H]- +M408T3956 408.300018310547 408.300018310547 408.300018310547 3955.84913291293 3955.84913291293 3955.84913291293 1 1 0 5459 [M+H]+ 407.293 5459 Found [M+H]+/[M-H]- +M413T4059 413 413 413 4059.4167690378 4059.4167690378 4059.4167690378 1 0 1 4700 [M+H]+ 411.993 4700 Found [M+H]+/[M-H]- +M415T3626 415.200012207031 415.200012207031 415.200012207031 3625.889727528 3625.889727528 3625.889727528 1 1 0 26 [M+H]+ 414.193 26 Found [M+H]+/[M-H]- +M418T3317 418.399993896484 418.399993896484 418.399993896484 3316.91873178114 3316.91873178114 3316.91873178114 1 0 1 539 [M+H]+ 417.393 539 Found [M+H]+/[M-H]- +M420T4187 420.399993896484 420.399993896484 420.399993896484 4186.55782122692 4186.55782122692 4186.55782122692 1 1 0 6064 [M+H]+ 419.393 6064 Found [M+H]+/[M-H]- +M424T3310 424.399993896484 424.399993896484 424.399993896484 3310.1554922049 3310.1554922049 3310.1554922049 1 0 1 541 [M+H]+ 423.393 541 Found [M+H]+/[M-H]- +M440T4055 440.300018310547 440.300018310547 440.300018310547 4055.33424681125 4054.35262823827 4056.31586538424 2 2 0 [M+H]+ 439.295 77 [M+H]+ 439.295 77 Found [M+H]+/[M-H]- +M441T4111 441.100006103516 441.100006103516 441.100006103516 4111.42132545829 4111.42132545829 4111.42132545829 1 0 1 [M+K]+ 402.132 43 [M+H]+ 440.093 43 Found [M+H]+/[M-H]- +M441T4127_2 441.100006103516 441.100006103516 441.100006103516 4126.89956529202 4126.89956529202 4126.89956529202 1 0 1 [M+Na]+ 418.1 23 [M+H]+ 440.093 23 Found [M+H]+/[M-H]- +M443T3159 443 443 443 3158.51557850104 3158.51557850104 3158.51557850104 1 1 0 838 [M+H]+ 441.993 838 Found [M+H]+/[M-H]- +M445T4143 444.899993896484 444.899993896484 444.899993896484 4142.9532295589 4142.9532295589 4142.9532295589 1 0 1 4236 [M+H]+ 443.893 4236 Found [M+H]+/[M-H]- +M446T2893 446.200012207031 446.200012207031 446.200012207031 2892.58722465327 2892.58722465327 2892.58722465327 1 1 0 [M+Na]+ 423.211 95 [M+H]+ 445.193 95 Found [M+H]+/[M-H]- +M447T4144 446.899993896484 446.899993896484 446.899993896484 4143.9632134336 4143.9632134336 4143.9632134336 1 0 1 5839 [M+H]+ 445.893 5839 Found [M+H]+/[M-H]- +M447T4119 447.100006103516 447.100006103516 447.100006103516 4119.30268860621 4119.30268860621 4119.30268860621 1 0 1 120 [M+H]+ 446.093 120 Found [M+H]+/[M-H]- +M453T3745 453.100006103516 453.100006103516 453.100006103516 3745.49127859189 3745.49127859189 3745.49127859189 1 1 0 [M+H]+ 452.1 14 [M+H]+ 452.1 14 Found [M+H]+/[M-H]- +M461T3139 461.100006103516 461.100006103516 461.100006103516 3139.30178915582 3139.30178915582 3139.30178915582 1 0 1 [2M+Na+K-H]+ 200.089 67 [M+H]+ 460.093 67 Found [M+H]+/[M-H]- +M462T2597 461.899993896484 461.899993896484 461.899993896484 2596.59397459635 2596.59397459635 2596.59397459635 1 1 0 2880 [M+H]+ 460.893 2880 Found [M+H]+/[M-H]- +M465T4110 465.100006103516 465.100006103516 465.100006103516 4109.84516095031 4106.73892937947 4109.84516095031 3 0 2 [M+H-CO]+ 492.092 43 [M+H]+ 464.093 43 Found [M+H]+/[M-H]- +M469T4110 469 469 469 4109.84004353069 4109.84004353069 4109.84004353069 1 0 1 43 [M+H]+ 467.993 43 Found [M+H]+/[M-H]- +M482T3312 482.200012207031 482.200012207031 482.200012207031 3311.84592526338 3310.1554922049 3320.00602941677 3 1 2 4 [M+H]+ 481.193 4 Found [M+H]+/[M-H]- +M486T3726_2 486 486 486 3725.70378168979 3723.46990095085 3727.93766242873 2 1 1 4683 [M+H]+ 484.993 4683 Found [M+H]+/[M-H]- +M486T3654 486.100006103516 486.100006103516 486.100006103516 3654.3034227609 3654.3034227609 3654.3034227609 1 0 1 2410 [M+H]+ 485.093 2410 Found [M+H]+/[M-H]- +M493T2872 493 493 493 2872.43169931851 2872.43169931851 2872.43169931851 1 0 1 4766 [M+H]+ 491.993 4766 Found [M+H]+/[M-H]- +M494T3069 494.300018310547 494.300018310547 494.300018310547 3069.1084825778 3069.1084825778 3069.1084825778 1 1 0 48 [M+H]+ 493.293 48 Found [M+H]+/[M-H]- +M495T3465 495 495 495 3465.11864061023 3465.11864061023 3465.11864061023 1 1 0 1283 [M+H]+ 493.993 1283 Found [M+H]+/[M-H]- +M518T3975 518 518 518 3975.06650309073 3975.06650309073 3975.06650309073 1 1 0 2059 [M+H]+ 516.993 2059 Found [M+H]+/[M-H]- +M520T4132 520.400024414062 520.400024414062 520.400024414062 4131.5173144866 4131.5173144866 4131.5173144866 1 1 0 [M+H]+ 519.397 23 [M+H]+ 519.397 23 Found [M+H]+/[M-H]- +M522T2525 522 522 522 2524.60597459635 2524.60597459635 2524.60597459635 1 1 0 [M+H]+ 520.991 5042 [M+H]+ 520.991 5042 Found [M+H]+/[M-H]- +M528T4044 528.299987792969 528.299987792969 528.299987792969 4043.65478609327 4043.65478609327 4043.65478609327 1 0 1 106 [M+H]+ 527.293 106 Found [M+H]+/[M-H]- +M534T2893_1 534 534 534 2893.43940086615 2893.43940086615 2893.43940086615 1 0 1 95 [M+H]+ 532.993 95 Found [M+H]+/[M-H]- +M534T3169 534.299987792969 534.299987792969 534.299987792969 3169.25148487446 3169.25148487446 3169.25148487446 1 1 0 791 [M+H]+ 533.293 791 Found [M+H]+/[M-H]- +M539T2671 538.900024414062 538.900024414062 538.900024414062 2671.01298815173 2671.01298815173 2671.01298815173 1 1 0 4057 [M+H]+ 537.893 4057 Found [M+H]+/[M-H]- +M541T2916 541.200012207031 541.200012207031 541.200012207031 2915.96882550519 2915.96882550519 2915.96882550519 1 1 0 56 [M+H]+ 540.193 56 Found [M+H]+/[M-H]- +M542T4146 542.5 542.5 542.5 4145.51429793861 4145.51429793861 4145.51429793861 1 0 1 219 [M+H]+ 541.493 219 Found [M+H]+/[M-H]- +M545T3858 545 545 545 3857.79163814401 3857.79163814401 3857.79163814401 1 1 0 1418 [M+H]+ 543.993 1418 Found [M+H]+/[M-H]- +M546T3196 546.200012207031 546.200012207031 546.200012207031 3196.03297484936 3194.01201990731 3198.0539297914 2 1 1 [M+H]+ 545.2 30 [M+H]+ 545.2 30 Found [M+H]+/[M-H]- +M546T3373 546.299987792969 546.299987792969 546.299987792969 3372.50532490707 3372.50532490707 3372.50532490707 1 0 1 1591 [M+H]+ 545.293 1591 Found [M+H]+/[M-H]- +M547T2882 546.900024414062 546.900024414062 546.900024414062 2881.52679761665 2881.52679761665 2881.52679761665 1 1 0 131 [M+H]+ 545.893 131 Found [M+H]+/[M-H]- +M547T2930 546.900024414062 546.900024414062 546.900024414062 2929.96472679346 2929.96472679346 2929.96472679346 1 0 1 3632 [M+H]+ 545.893 3632 Found [M+H]+/[M-H]- +M548T4180_2 548.100036621094 548.100036621094 548.100036621094 4180.12028828767 4180.12028828767 4180.12028828767 1 1 0 6024 [M+H]+ 547.093 6024 Found [M+H]+/[M-H]- +M551T3507 551.100036621094 551.100036621094 551.100036621094 3507.17741350176 3507.17741350176 3507.17741350176 1 1 0 76 [M+H]+ 550.093 76 Found [M+H]+/[M-H]- +M552T3631 552.299987792969 552.299987792969 552.299987792969 3630.7372705795 3630.7372705795 3630.7372705795 1 0 1 2359 [M+H]+ 551.293 2359 Found [M+H]+/[M-H]- +M552T3836 552.400024414062 552.400024414062 552.400024414062 3835.51794589405 3835.51794589405 3835.51794589405 1 0 1 3360 [M+H]+ 551.393 3360 Found [M+H]+/[M-H]- +M552T2806 552.5 552.5 552.5 2805.77058037431 2805.77058037431 2805.77058037431 1 0 1 154 [M+H]+ 551.493 154 Found [M+H]+/[M-H]- +M555T2628 554.799987792969 554.799987792969 554.799987792969 2628.03802468566 2628.03802468566 2628.03802468566 1 1 0 2677 [M+H]+ 553.793 2677 Found [M+H]+/[M-H]- +M560T3524 560.100036621094 560.100036621094 560.100036621094 3524.45539948538 3524.45539948538 3524.45539948538 1 1 0 363 [M+H]+ 559.093 363 Found [M+H]+/[M-H]- +M561T3500 560.900024414062 560.900024414062 560.900024414062 3499.5907337547 3499.5907337547 3499.5907337547 1 0 1 3396 [M+H]+ 559.893 3396 Found [M+H]+/[M-H]- +M566T2712 566 566 566 2712.46713466996 2712.46713466996 2712.46713466996 1 1 0 2531 [M+H]+ 564.993 2531 Found [M+H]+/[M-H]- +M567T2630 566.799987792969 566.799987792969 566.799987792969 2629.63309270258 2629.63309270258 2629.63309270258 1 1 0 2685 [M+H]+ 565.793 2685 Found [M+H]+/[M-H]- +M570T3689 570.5 570.5 570.5 3689.29376228834 3689.29376228834 3689.29376228834 1 0 1 617 [M+H]+ 569.493 617 Found [M+H]+/[M-H]- +M572T2893 571.600036621094 571.600036621094 571.600036621094 2892.58722465327 2892.58722465327 2892.58722465327 1 1 0 95 [M+H]+ 570.593 95 Found [M+H]+/[M-H]- +M574T2913 573.700012207031 573.700012207031 573.700012207031 2912.8908895169 2912.8908895169 2912.8908895169 1 1 0 [M+H]+ 572.692 56 [M+H]+ 572.692 56 Found [M+H]+/[M-H]- +M575T2527 574.700012207031 574.700012207031 574.700012207031 2527.16708488001 2527.16708488001 2527.16708488001 1 0 1 5962 [M+H]+ 573.693 5962 Found [M+H]+/[M-H]- +M578T2852 578.299987792969 578.299987792969 578.299987792969 2852.41195305107 2849.90816808503 2854.91573801711 2 1 1 111 [M+H]+ 577.293 111 Found [M+H]+/[M-H]- +M578T3834 578.400024414062 578.400024414062 578.400024414062 3834.20284641246 3834.20284641246 3834.20284641246 1 1 0 3346 [M+H]+ 577.393 3346 Found [M+H]+/[M-H]- +M580T3296 579.5 579.5 579.5 3296.04055494637 3296.04055494637 3296.04055494637 1 1 0 2610 [M+H]+ 578.493 2610 Found [M+H]+/[M-H]- +M582T3848_2 582.5 582.5 582.5 3847.90453079719 3847.90453079719 3847.90453079719 1 1 0 [M+H]+ 581.493 21 [M+H]+ 581.493 21 Found [M+H]+/[M-H]- +M583T3496 583 583 583 3496.27878193711 3496.27878193711 3496.27878193711 1 1 0 3516 [M+H]+ 581.993 3516 Found [M+H]+/[M-H]- +M583T2581 583.400024414062 583.400024414062 583.400024414062 2581.23728676082 2581.23728676082 2581.23728676082 1 1 0 5692 [M+H]+ 582.393 5692 Found [M+H]+/[M-H]- +M584T2539 584.400024414062 584.400024414062 584.400024414062 2538.69097459635 2538.69097459635 2538.69097459635 1 1 0 5558 [M+H]+ 583.393 5558 Found [M+H]+/[M-H]- +M586T2762 585.900024414062 585.900024414062 585.900024414062 2761.59491820405 2761.59491820405 2761.59491820405 1 1 0 94 [M+H]+ 584.893 94 Found [M+H]+/[M-H]- +M592T4176 591.5 591.5 591.5 4175.56395558154 4175.56395558154 4175.56395558154 1 1 0 115 [M+H]+ 590.493 115 Found [M+H]+/[M-H]- +M593T3448 593.299987792969 593.299987792969 593.299987792969 3448.42769567721 3448.42769567721 3448.42769567721 1 0 1 2939 [M+H]+ 592.293 2939 Found [M+H]+/[M-H]- +M596T4172 596.100036621094 596.100036621094 596.100036621094 4172.42311655854 4172.42311655854 4172.42311655854 1 1 0 4425 [M+H]+ 595.093 4425 Found [M+H]+/[M-H]- +M597T2724 596.799987792969 596.799987792969 596.799987792969 2723.73277209484 2723.73277209484 2723.73277209484 1 0 1 2540 [M+H]+ 595.793 2540 Found [M+H]+/[M-H]- +M598T2738 597.799987792969 597.799987792969 597.799987792969 2737.68724200948 2737.68724200948 2737.68724200948 1 0 1 4444 [M+H]+ 596.793 4444 Found [M+H]+/[M-H]- +M598T3811 598.299987792969 598.299987792969 598.299987792969 3810.99738439489 3810.99738439489 3810.99738439489 1 1 0 46 [M+H]+ 597.293 46 Found [M+H]+/[M-H]- +M598T3177 598.5 598.5 598.5 3176.86596447828 3176.86596447828 3176.86596447828 1 1 0 801 [M+H]+ 597.493 801 Found [M+H]+/[M-H]-
--- a/test-data/xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv Mon Feb 22 16:49:04 2016 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,443 +0,0 @@ -name mz mzmin mzmax rt rtmin rtmax npeaks bio blank isotopes adduct pcgroup isotopes.1 adduct.1 pcgroup.1 neg. Mode P.fold P.tstat P.pvalue N.fold N.tstat N.pvalue -M100T333 99.7608703656017 99.7579925622581 99.7637481689453 333.27937598949 328.522653453703 338.036098525276 2 2 0 2685 [M+H]+ 98.7536 2685 Found [M+H]+/[M-H]- Inf -1.55778367320295 0.194281864373894 Inf -1.55778367320295 0.194281864373894 -M105T334 104.969993591309 104.969123840332 104.974052429199 334.478718537907 324.592900472048 337.651441387759 3 3 0 447 [M+H]+ 103.963 447 Found [M+H]+/[M-H]- Inf -2.22723998769578 0.0898860418679983 Inf -2.22723998769578 0.0898860418679983 -M105T351 105.068378448486 105.067970275879 105.068786621094 351.386774186232 347.221611236822 355.551937135641 2 2 0 3997 [M+H]+ 104.061 3997 Found [M+H]+/[M-H]- Inf -1.59651904953616 0.185608721674373 Inf -1.59651904953616 0.185608721674373 -M105T50 104.953605944178 104.953545099449 104.953649972076 50.3907155634095 49.6178104857725 50.9443283160701 9 5 4 2764 [M+H]+ 103.946 2764 Found [M+H]+/[M-H]- 10.5982737604496 -4.05989724028937 0.0149522950904051 10.5982737604496 -4.05989724028937 0.0149522950904051 -M107T612 106.961769104004 106.957008361816 106.966850280762 612.036721541263 601.253270307699 622.647860267903 4 2 1 788 [M+H]+ 105.954 788 Found [M+H]+/[M-H]- 1.61172067848418 -0.435354993611172 0.676729042644553 1.61172067848418 -0.435354993611172 0.676729042644553 -M108T158 107.96764755249 107.966781616211 107.96851348877 157.956646561526 155.536586952915 160.376706170137 2 2 0 2023 [M+H]+ 106.96 2023 Found [M+H]+/[M-H]- Inf -1.60266546596844 0.184269691166154 Inf -1.60266546596844 0.184269691166154 -M109T449 108.816116377336 108.814308255161 108.817924499512 448.912893881038 444.074090249992 453.751697512084 2 0 2 3088 [M+H]+ 107.809 3088 Found [M+H]+/[M-H]- 6.03160239028391 1.10590709850315 0.342684415671412 6.03160239028391 1.10590709850315 0.342684415671412 -M111T338 111.044788224338 111.044772467703 111.044904694196 338.333820229404 334.093721862283 339.181512181095 5 4 0 4073 [M+H]+ 110.038 4073 Found [M+H]+/[M-H]- Inf -3.36915704173404 0.0280656260833783 Inf -3.36915704173404 0.0280656260833783 -M111T51 110.898692794353 110.898632566322 110.898796114692 51.2816141527486 50.8226098386928 52.1310769607387 7 5 2 [M+K]+ 71.9347 [M+2K]2+ 143.871 63 [M+H]+ 109.891 63 Found [M+H]+/[M-H]- 107.234435520687 -4.24543895866595 0.0131782897563633 107.234435520687 -4.24543895866595 0.0131782897563633 -M112T292 112.051302298222 112.051191770866 112.051437223534 292.479304705274 281.990468509378 306.031931766139 5 3 0 4962 [M+H]+ 111.044 4962 Found [M+H]+/[M-H]- 3.11039852357677 -2.54193654908641 0.0575392267614276 3.11039852357677 -2.54193654908641 0.0575392267614276 -M112T54 112.034626289918 112.034597639046 112.034654940791 54.2708182035323 54.189059479882 54.3525769271825 2 2 0 1882 [M+H]+ 111.027 1882 Found [M+H]+/[M-H]- Inf -1.43289475153763 0.22517090560669 Inf -1.43289475153763 0.22517090560669 -M115T362 115.384078451829 115.37760925293 115.386878791104 361.822851128408 349.607330357367 373.480686196319 4 3 0 4461 [M+H]+ 114.377 4461 Found [M+H]+/[M-H]- 6.1389696929279 -2.3140345769744 0.0614626991247251 6.1389696929279 -2.3140345769744 0.0614626991247251 -M117T1003 116.986084037063 116.985864459183 116.986171601532 1003.08654761905 1002.26449783404 1003.37086206897 6 4 2 56 [M+H]+ 115.979 56 Found [M+H]+/[M-H]- 1.16186314694844 -0.431871845029389 0.68206694932652 1.16186314694844 -0.431871845029389 0.68206694932652 -M117T334 117.055379354362 117.055256466333 117.055456904176 333.599102436066 323.266073818252 345.570157046166 6 0 4 329 [M+H]+ 116.048 329 Found [M+H]+/[M-H]- 1.04067368497756 0.112630170269711 0.91507328485967 1.04067368497756 0.112630170269711 0.91507328485967 -M117T63 117.019027709961 117.018931618196 117.020763384489 62.5229250816841 47.7978384913575 66.9158144421358 11 5 2 210 [M+H]+ 116.012 210 Found [M+H]+/[M-H]- 77.7397680528909 -2.1046737248142 0.103084374575599 77.7397680528909 -2.1046737248142 0.103084374575599 -M118T444 117.900756835938 117.899368286133 117.902145385742 444.09017298736 440.152765514751 448.027580459969 2 0 2 4778 [M+H]+ 116.893 4778 Found [M+H]+/[M-H]- Inf 1.62926956717938 0.201745058102972 Inf 1.62926956717938 0.201745058102972 -M118T52 118.050771254242 118.050716263351 118.050826245133 51.9092827440143 51.7417665352975 52.0767989527311 2 2 0 3635 [M+H]+ 117.043 3635 Found [M+H]+/[M-H]- Inf -1.63276500138102 0.177855532756621 Inf -1.63276500138102 0.177855532756621 -M119T588 119.034491407873 119.034438507734 119.034544308012 588.443296297096 587.450183024046 589.436409570146 2 0 2 6902 [M+H]+ 118.027 6902 Found [M+H]+/[M-H]- 1.29188326021516 0.492903265465787 0.637674164604189 1.29188326021516 0.492903265465787 0.637674164604189 -M120T374 120.296531336844 120.294543740951 120.300170898438 373.955253492993 369.741099915322 374.11802519358 3 3 0 791 [M+H]+ 119.289 791 Found [M+H]+/[M-H]- Inf -2.28246504732348 0.0845563729403811 Inf -2.28246504732348 0.0845563729403811 -M121T50 120.927435251799 120.927348880511 120.927500698792 50.3979561581367 50.2486370794436 51.4610251394509 6 5 1 [M+Na]+ 97.9384 [M+H-H20]+ 137.93 [M+2Na+2K-H]3+ 239.873 97 [M+H]+ 119.92 97 Found [M+H]+/[M-H]- 59.0354056409205 -3.52744682780411 0.0242508068880811 59.0354056409205 -3.52744682780411 0.0242508068880811 -M126T423 126.46662902832 126.462982177734 126.470275878906 422.778310801551 422.212797352317 423.343824250785 2 0 2 5343 [M+H]+ 125.459 5343 Found [M+H]+/[M-H]- Inf 1.63743531816066 0.200063334997047 Inf 1.63743531816066 0.200063334997047 -M127T55 126.986973508194 126.986758670989 126.987066175302 54.6452559406513 53.8127633252437 62.8878423907335 3 3 0 1884 [M+H]+ 125.98 1884 Found [M+H]+/[M-H]- 13.0420999786089 -3.97543345722434 0.010838746312483 13.0420999786089 -3.97543345722434 0.010838746312483 -M128T1006 127.869953610333 127.869890080824 127.869968822036 1006.40509191021 1006.37336701989 1006.6178647063 3 0 3 4544 [M+H]+ 126.863 4544 Found [M+H]+/[M-H]- 1.80574820595387 1.21321163881188 0.30820103952656 1.80574820595387 1.21321163881188 0.30820103952656 -M128T64 128.035020058651 128.034965822483 128.035141652014 63.6533363151945 63.1626322142383 66.6642678290971 9 5 4 [M+Na+NH3]+ 88.0182 7 [M+Na+NH3]+ 88.0182 [M+H]+ 127.028 7 Found [M+H]+/[M-H]- 18.5426196245452 -4.16544439294312 0.0139978516451937 18.5426196245452 -4.16544439294312 0.0139978516451937 -M129T345 129.055398663229 129.055332831894 129.055466170614 344.741618902136 334.304607754623 363.919207435608 9 5 2 [M+H-CH4]+ 144.071 4291 [M+H]+ 128.048 4291 Found [M+H]+/[M-H]- 42.5892592547163 -2.81229833438726 0.0480953617357365 42.5892592547163 -2.81229833438726 0.0480953617357365 -M130T63 130.051530987929 130.050779331768 130.055761527037 63.4022475188158 55.7986890529763 66.7511302266809 3 1 2 1533 [M+H]+ 129.044 1533 Found [M+H]+/[M-H]- 8.65318290665029 -2.67591496752908 0.0505681308103421 8.65318290665029 -2.67591496752908 0.0505681308103421 -M131T326 131.070309588923 131.066920275534 131.076192957496 325.955619348164 320.728547970968 333.084867824595 7 4 1 4562 [M+H]+ 130.063 4562 Found [M+H]+/[M-H]- 2.54539651050037 -1.99397568838433 0.0931221308314498 2.54539651050037 -1.99397568838433 0.0931221308314498 -M131T346 131.070979826573 131.068144442247 131.073692789936 346.420153271468 341.401123350606 351.65901297607 9 4 2 1405 [M+H]+ 130.064 1405 Found [M+H]+/[M-H]- 2.92720548324088 -1.28049611560764 0.257120922142787 2.92720548324088 -1.28049611560764 0.257120922142787 -M131T458 131.077134984569 131.07243579215 131.078732582138 457.629578121171 439.536144595241 478.828571395519 13 4 3 2932 [M+H]+ 130.07 2932 Found [M+H]+/[M-H]- 1.26711539526503 -0.440641854605788 0.673269133653912 1.26711539526503 -0.440641854605788 0.673269133653912 -M131T47 130.961745088661 130.957293616402 130.966001667267 46.84814628141 44.1306749433932 49.2593476527647 12 4 4 6302 [M+H]+ 129.954 6302 Found [M+H]+/[M-H]- 1.94444734593006 -1.12155635750653 0.306831848217841 1.94444734593006 -1.12155635750653 0.306831848217841 -M132T398_1 131.994283768895 131.99422107439 131.994346463401 398.060172341226 397.965826918125 398.154517764328 2 2 0 212 [M+H]+ 130.987 212 Found [M+H]+/[M-H]- Inf -1.59732066862022 0.185433514983293 Inf -1.59732066862022 0.185433514983293 -M133T286 133.038728757304 133.037679854335 133.038928784887 286.118752323255 281.455680671667 287.966026214311 3 2 0 [M+K+HCOOH]+ 48.078 [M+Na+HCOOH]+ 64.0519 [M+H+HCOOH]+ 86.0348 65 [M+H]+ 132.031 65 Found [M+H]+/[M-H]- Inf -2.609957095816 0.0594226648046474 Inf -2.609957095816 0.0594226648046474 -M134T348 134.060923348641 134.060808112541 134.061001992501 348.18073555881 347.22045784934 349.627140946887 7 5 2 [M+H-CO2]+ 177.043 3 [M+H]+ 133.054 3 Found [M+H]+/[M-H]- 124.488601507989 -6.31603315679794 0.00319529268697183 124.488601507989 -6.31603315679794 0.00319529268697183 -M135T1004 134.864430121053 134.864327949661 134.8648378112 1003.89064650324 990.644653033812 1004.37721145842 8 5 3 2216 [M+H]+ 133.857 2216 Found [M+H]+/[M-H]- 1.11040350114261 -0.5173286944778 0.626952852486079 1.11040350114261 -0.5173286944778 0.626952852486079 -M135T41 134.990778305324 134.987696110915 134.993102756894 40.9311031385755 29.9235837240032 42.9230495622039 6 2 3 1097 [M+H]+ 133.984 1097 Found [M+H]+/[M-H]- 1.52746415923071 1.59134566084756 0.155565536333115 1.52746415923071 1.59134566084756 0.155565536333115 -M137T1000 136.891553056599 136.891434886565 136.891665037168 999.70097392354 998.222575676063 1001.73511814334 4 1 3 5635 [M+H]+ 135.884 5635 Found [M+H]+/[M-H]- 1.9162850016117 1.78644683684164 0.154118246090804 1.9162850016117 1.78644683684164 0.154118246090804 -M137T1005 136.862995969567 136.862988638427 136.863026655534 1004.60609449588 1003.60096153846 1004.66336564583 3 1 2 56 [M+H]+ 135.856 56 Found [M+H]+/[M-H]- 1.05654690070473 -0.208998996552518 0.84437097746135 1.05654690070473 -0.208998996552518 0.84437097746135 -M139T67 138.945255511654 138.943046513068 138.94746451024 67.0329639716475 64.8579223264565 69.2080056168385 2 2 0 8460 [M+H]+ 137.938 8460 Found [M+H]+/[M-H]- Inf -1.58202448480013 0.188806435077481 Inf -1.58202448480013 0.188806435077481 -M141T50 140.917883976179 140.917796383474 140.917971568883 50.390201600718 49.9482648563086 50.8321383451274 2 2 0 [M+H]+ 139.917 2762 [M+H]+ 139.917 2762 Found [M+H]+/[M-H]- 2.14238679785595 -0.753989601737426 0.48094589588872 2.14238679785595 -0.753989601737426 0.48094589588872 -M144T243 144.066230662417 144.066202900308 144.066305981373 242.840740374997 241.45101409851 243.863881489117 5 5 0 211 [M+H]+ 143.059 211 Found [M+H]+/[M-H]- Inf -2.47621951334645 0.068488172806159 Inf -2.47621951334645 0.068488172806159 -M144T420 144.098989856536 144.093312641142 144.101170339491 420.461230277245 409.452019063329 427.792565046625 5 2 2 4324 [M+H]+ 143.092 4324 Found [M+H]+/[M-H]- 1.55013960512658 -0.493886623933053 0.638035716650636 1.55013960512658 -0.493886623933053 0.638035716650636 -M144T424 144.305419921875 144.298263549805 144.306442260742 424.192396362563 419.42296166957 435.582691702373 3 2 1 3300 [M+H]+ 143.298 3300 Found [M+H]+/[M-H]- 2.38982161507341 -0.778077210649602 0.463338790873194 2.38982161507341 -0.778077210649602 0.463338790873194 -M148T275 148.069242770432 148.069224876009 148.069260664856 274.669457748574 273.444313134643 275.894602362504 2 2 0 1843 [M+H]+ 147.062 1843 Found [M+H]+/[M-H]- Inf -1.59893348491551 0.185081526517981 Inf -1.59893348491551 0.185081526517981 -M148T55 148.028039505715 148.027427959789 148.028116093531 54.7104706698321 54.0985889699318 55.158247724481 8 5 3 [M+K]+ 109.06 [M+Na]+ 125.034 [M+H]+ 147.017 [M+H-NH3]+ 164.037 29 [M+H]+ 147.017 29 Found [M+H]+/[M-H]- 147.73841636919 -4.11564321418811 0.0146496931168714 147.73841636919 -4.11564321418811 0.0146496931168714 -M150T55 150.02504587463 150.024967922366 150.025146484375 54.6738772471652 54.1449471382784 54.8756850457646 5 5 0 [M+H-CH3]+ 164.037 29 [M+H]+ 149.018 29 Found [M+H]+/[M-H]- 377.280107224482 -2.96904594821988 0.0411798634006089 377.280107224482 -2.96904594821988 0.0411798634006089 -M151T44 150.946501064459 150.946441650391 150.946661541464 44.2171624057189 43.488725628069 51.5695720714311 6 5 1 7149 [M+H]+ 149.939 7149 Found [M+H]+/[M-H]- 3.28184377973186 -2.28780295039119 0.0705316014797823 3.28184377973186 -2.28780295039119 0.0705316014797823 -M152T53 152.022863297226 152.022829387319 152.023164402912 53.4691922554691 53.3051506388148 53.7035746392664 4 4 0 1869 [M+H]+ 151.016 1869 Found [M+H]+/[M-H]- Inf -2.18947116215313 0.0937474064415085 Inf -2.18947116215313 0.0937474064415085 -M153T52 152.883377417484 152.883335249307 152.883458127134 51.6750944685698 50.8226098386928 52.1310769607387 7 5 2 179 [M+H]+ 151.876 179 Found [M+H]+/[M-H]- 61.8383845300537 -3.91372475798029 0.0172644637503492 61.8383845300537 -3.91372475798029 0.0172644637503492 -M157T461 157.086574190412 157.08648235466 157.086666026164 460.633000208939 460.207931136264 461.058069281613 2 2 0 268 [M+H]+ 156.079 268 Found [M+H]+/[M-H]- Inf -1.38712594836643 0.237690630843018 Inf -1.38712594836643 0.237690630843018 -M157T52 156.924736138035 156.923762460111 156.925162382503 52.1310769607387 49.9482648563086 57.3407858532816 5 2 2 [M+Na]+ 133.931 179 [M+H]+ 155.917 179 Found [M+H]+/[M-H]- 66.4785536455539 -3.64572578299694 0.0217883405204051 66.4785536455539 -3.64572578299694 0.0217883405204051 -M157T62 157.008391179249 157.008257633952 157.010193003089 61.6702972346719 60.9465281683414 68.2185181602868 6 5 0 6894 [M+H]+ 156.001 6894 Found [M+H]+/[M-H]- Inf -2.74346842309402 0.0517205997612797 Inf -2.74346842309402 0.0517205997612797 -M159T45 158.978157355971 158.978111964659 158.978221760564 45.363239380073 45.1329789604735 45.5285035427475 9 5 4 [8][M]+ [M+Na]+ 135.991 101 [8][M]+ [M+H]+ 157.971 101 Found [M+H]+/[M-H]- 2.18057386593541 -4.15882880556464 0.00535827555529811 2.18057386593541 -4.15882880556464 0.00535827555529811 -M159T54 159.023987626056 159.023961573013 159.024097012528 53.6418029515896 52.8917295515643 53.8127633252437 5 5 0 1874 [M+H]+ 158.017 1874 Found [M+H]+/[M-H]- Inf -4.82022204988194 0.00852164453046855 Inf -4.82022204988194 0.00852164453046855 -M159T64 159.029632835346 159.029511113831 159.029801953881 63.5089863560297 62.9189789793435 68.715609541673 5 4 0 [M+H]+ 158.025 7 [M+H]+ 158.025 7 Found [M+H]+/[M-H]- Inf -2.26712830995004 0.0860000544314143 Inf -2.26712830995004 0.0860000544314143 -M161T53 160.841702437911 160.841609210903 160.841708588409 52.8500773722943 51.7944151023409 53.4818252077471 5 2 3 2718 [M+H]+ 159.834 2718 Found [M+H]+/[M-H]- 4.5797643435196 2.43785004081988 0.0782828786200218 4.5797643435196 2.43785004081988 0.0782828786200218 -M161T549 160.841523493186 160.841497264539 160.841549721833 549.447424809129 549.425362095573 549.469487522685 2 2 0 178 [M+H]+ 159.834 178 Found [M+H]+/[M-H]- 2.03010180583923 -3.67843784870659 0.0093770571035483 2.03010180583923 -3.67843784870659 0.0093770571035483 -M162T569 161.848003336003 161.841918945312 161.849532314775 569.296571292691 555.550803741923 581.082748649951 10 4 2 375 [M+H]+ 160.841 375 Found [M+H]+/[M-H]- 1.11083651342001 -0.24690002490775 0.81785486854068 1.11083651342001 -0.24690002490775 0.81785486854068 -M163T345 162.838633067608 162.838565146997 162.838708714629 344.761256993116 342.082223813115 351.957921896798 5 4 0 242 [M+H]+ 161.831 242 Found [M+H]+/[M-H]- 1.14519791751877 0.616883136071403 0.563834181693991 1.14519791751877 0.616883136071403 0.563834181693991 -M163T440 162.83859045497 162.838526980545 162.838664568993 439.957177753077 430.270060840519 447.444378679487 9 3 3 308 [M+H]+ 161.831 308 Found [M+H]+/[M-H]- 1.02903922121374 0.202909448741836 0.845924012741649 1.02903922121374 0.202909448741836 0.845924012741649 -M163T493 162.838590608132 162.838471767198 162.838601638216 492.620277094233 479.856632464371 494.188253922579 4 3 0 1705 [M+H]+ 161.831 1705 Found [M+H]+/[M-H]- 2.31713363931985 -4.5145252420851 0.0104406893160305 2.31713363931985 -4.5145252420851 0.0104406893160305 -M163T51 162.912134733135 162.912098338394 162.912243357984 50.8199609995377 50.740921898288 50.8321383451274 4 4 0 5844 [M+H]+ 161.905 5844 Found [M+H]+/[M-H]- 141.48482334005 -2.63408431994343 0.0578962682667783 141.48482334005 -2.63408431994343 0.0578962682667783 -M163T518 162.838547127928 162.838522219402 162.838557933059 517.817542950916 512.900195107525 522.604942709733 4 2 0 5256 [M+H]+ 161.831 5256 Found [M+H]+/[M-H]- 1.92836509720571 -2.5814951650436 0.0549996011499907 1.92836509720571 -2.5814951650436 0.0549996011499907 -M163T53 162.838697112925 162.838632675113 162.838740879287 52.8818716076971 51.7944151023409 53.4818252077471 4 1 3 2723 [M+H]+ 161.831 2723 Found [M+H]+/[M-H]- 5.75916178854117 2.54729937009499 0.0774658695461379 5.75916178854117 2.54729937009499 0.0774658695461379 -M164T660 163.84659093972 163.846242679558 163.846613280934 659.749042454482 651.604152108083 661.816271182784 3 3 0 1189 [M+H]+ 162.839 1189 Found [M+H]+/[M-H]- 3.53472490669514 -2.27427700854909 0.0598302652768068 3.53472490669514 -2.27427700854909 0.0598302652768068 -M165T345 164.835662440086 164.834976196289 164.83574016327 344.781843560527 342.280227421693 345.061771676041 3 3 0 4308 [M+H]+ 163.828 4308 Found [M+H]+/[M-H]- 1.8013395262276 1.40419954340236 0.228489676705711 1.8013395262276 1.40419954340236 0.228489676705711 -M165T442 164.835628198325 164.834854125977 164.835735276818 441.6829527576 428.586284693275 448.159492643756 7 4 3 5040 [M+H]+ 163.828 5040 Found [M+H]+/[M-H]- 1.00079706795668 -0.00272770369066684 0.997935484591824 1.00079706795668 -0.00272770369066684 0.997935484591824 -M165T53 164.835716547425 164.835674470465 164.835758624385 52.8818716076971 52.8500773722943 52.9136658431 2 0 2 2724 [M+H]+ 163.828 2724 Found [M+H]+/[M-H]- 7.73641865304111 2.37456222989657 0.0924654598251504 7.73641865304111 2.37456222989657 0.0924654598251504 -M167T1005 166.923866240613 166.923788861984 166.924018059429 1005.35481653051 1004.96149576641 1006.05998626337 8 5 3 6428 [M+H]+ 165.917 6428 Found [M+H]+/[M-H]- 1.43550722766758 -2.05592901451705 0.084877536410046 1.43550722766758 -2.05592901451705 0.084877536410046 -M167T424 166.96354675293 166.957183837891 166.966644287109 424.192396362563 412.303173613619 428.238911275242 3 2 0 3301 [M+H]+ 165.956 3301 Found [M+H]+/[M-H]- 5.16416814812837 -1.25544250177024 0.267235698642965 5.16416814812837 -1.25544250177024 0.267235698642965 -M167T45 166.923832324788 166.922034339827 166.92410522056 45.1532113460531 44.7576272313087 51.4610251394509 7 2 3 2836 [M+H]+ 165.917 2836 Found [M+H]+/[M-H]- 1.52787685843647 1.75499995445008 0.141522182465038 1.52787685843647 1.75499995445008 0.141522182465038 -M167T51 166.860162104787 166.860038297163 166.860225726073 51.2879696237028 50.8226098386928 51.7612360112204 5 5 0 [2M+Na]+ 71.9347 [M+Na]+ 143.871 63 [M+H]+ 165.853 63 Found [M+H]+/[M-H]- 591.819113001319 -4.27312209771816 0.0129151262674188 591.819113001319 -4.27312209771816 0.0129151262674188 -M168T59 168.013287540169 168.012338861202 168.013493859941 59.2609104809437 58.9085647946475 60.0540724307638 4 4 0 [M+K]+ 129.049 235 [M+H]+ 167.006 235 Found [M+H]+/[M-H]- Inf -4.88682545977375 0.00812058156755668 Inf -4.88682545977375 0.00812058156755668 -M169T51 168.857211073076 168.85713309822 168.857261967212 51.0199598721004 50.8226098386928 51.7612360112204 4 4 0 63 [M+H]+ 167.85 63 Found [M+H]+/[M-H]- 269.695437916762 -4.34267555901001 0.0122190390050283 269.695437916762 -4.34267555901001 0.0122190390050283 -M169T59 169.061391835118 169.061381850646 169.06140181959 58.9569135943942 58.9085647946475 59.0052623941409 2 2 0 [M+Na+NH3]+ 129.049 235 [M+H]+ 168.054 235 Found [M+H]+/[M-H]- Inf -1.61515456468833 0.181579614574865 Inf -1.61515456468833 0.181579614574865 -M169T81 169.024402080375 169.024095736746 169.024708424004 80.9647472833241 79.3126946708263 82.6167998958218 2 2 0 1559 [M+H]+ 168.017 1559 Found [M+H]+/[M-H]- Inf -2.06687464377828 0.107610555239984 Inf -2.06687464377828 0.107610555239984 -M173T51 172.898835931138 172.898755525233 172.90495300293 51.2077813990735 38.5346612439157 51.7944151023409 5 4 1 2332 [M+H]+ 171.892 2332 Found [M+H]+/[M-H]- 197.565805434942 -5.40361720528754 0.00565402614830268 197.565805434942 -5.40361720528754 0.00565402614830268 -M173T58 173.039650389654 173.03911097183 173.039714007903 58.0248070248356 57.3407858532816 59.0766980845476 3 3 0 [M+K]+ 134.071 234 [M+H]+ 172.032 234 Found [M+H]+/[M-H]- Inf -2.0432079813511 0.110539848177298 Inf -2.0432079813511 0.110539848177298 -M175T332 175.060634136549 175.060535421463 175.060752889047 331.937772724811 325.220869202099 333.084867824595 6 5 0 2118 [M+H]+ 174.053 2118 Found [M+H]+/[M-H]- Inf -1.64902108774379 0.174488418029989 Inf -1.64902108774379 0.174488418029989 -M175T45 174.955565028723 174.955507611851 174.955643621135 45.363239380073 45.1329789604735 45.5285035427475 9 5 4 [15][M]+ [M+K]+ 135.991 101 [15][M]+ [M+H]+ 173.948 101 Found [M+H]+/[M-H]- 1.01528590924086 -0.0724748374228394 0.944261318272352 1.01528590924086 -0.0724748374228394 0.944261318272352 -M175T62 175.024319044715 175.019196258498 175.024405332481 62.427203789073 62.0251606557298 63.6321856153795 5 5 0 3964 [M+H]+ 174.017 3964 Found [M+H]+/[M-H]- 277.472352977641 -8.16049645486189 0.00121837489611965 277.472352977641 -8.16049645486189 0.00121837489611965 -M176T308 176.03821802716 176.038150493542 176.038285560778 307.961624623304 307.492150844486 308.431098402121 2 2 0 6592 [M+H]+ 175.031 6592 Found [M+H]+/[M-H]- Inf -1.51046683507407 0.205443768027525 Inf -1.51046683507407 0.205443768027525 -M176T78 175.982752802584 175.982051370194 175.983454234974 78.1217930464421 75.9093387102578 80.3342473826264 2 2 0 8195 [M+H]+ 174.975 8195 Found [M+H]+/[M-H]- Inf -1.90564109177252 0.129394382591124 Inf -1.90564109177252 0.129394382591124 -M177T332 177.064769739043 177.064616645123 177.067352294922 331.96320101135 328.451953316616 333.084867824595 3 2 1 2118 [M+H]+ 176.057 2118 Found [M+H]+/[M-H]- 8.46267009087076 -1.42939209352343 0.224360070429674 8.46267009087076 -1.42939209352343 0.224360070429674 -M177T60 177.040037906843 177.039955515908 177.040113449867 60.4608947207812 55.5721382107767 61.541326497689 7 5 0 2600 [M+H]+ 176.033 2600 Found [M+H]+/[M-H]- 645.849237141489 -4.54271728868636 0.0104743940210175 645.849237141489 -4.54271728868636 0.0104743940210175 -M179T50 178.886480306966 178.885965155202 178.886947573271 50.3907155634095 50.2486370794436 50.8321383451274 5 5 0 [M+K]+ 139.917 2762 [M+K]+ 139.917 [M+H]+ 177.879 2762 Found [M+H]+/[M-H]- Inf -3.1385276606727 0.0348971916084262 Inf -3.1385276606727 0.0348971916084262 -M181T1005 180.972783920575 180.972736347574 180.9729538027 1004.64107608137 1003.79 1010.85019628839 8 4 3 [M+H+Na]2+ 337.947 2213 [M+H]+ 179.966 2213 Found [M+H]+/[M-H]- 1.15300978239872 -0.668302156953551 0.538759807135472 1.15300978239872 -0.668302156953551 0.538759807135472 -M181T49 180.920912502333 180.920832535925 180.923797533306 48.859873783924 48.0328368453438 60.5025054312122 4 4 0 2256 [M+H]+ 179.914 2256 Found [M+H]+/[M-H]- Inf -2.22159960443763 0.0904512398100774 Inf -2.22159960443763 0.0904512398100774 -M183T1011 182.896124421192 182.895879522044 182.896251544861 1011.43194493389 1008.93059119095 1022.43915227192 4 3 1 7241 [M+H]+ 181.889 7241 Found [M+H]+/[M-H]- 1.29822673662302 0.553159159614295 0.601103682923903 1.29822673662302 0.553159159614295 0.601103682923903 -M183T244 183.039996070905 183.039858432163 183.040133709647 243.759327007332 243.014369687444 244.50428432722 2 2 0 7269 [M+H]+ 182.033 7269 Found [M+H]+/[M-H]- Inf -1.80233791890638 0.14584113173521 Inf -1.80233791890638 0.14584113173521 -M183T323 183.053824125907 183.053717187212 183.053862687844 322.534987011238 321.741888279205 323.232149681912 4 4 0 1926 [M+H]+ 182.047 1926 Found [M+H]+/[M-H]- Inf -2.82197748024101 0.0477321468690488 Inf -2.82197748024101 0.0477321468690488 -M185T395_2 185.08134711421 185.081289993385 185.081459903317 394.535544195941 393.879008003597 395.617048434843 5 5 0 2061 [M+H]+ 184.074 2061 Found [M+H]+/[M-H]- Inf -2.27726893797786 0.0850424231899611 Inf -2.27726893797786 0.0850424231899611 -M185T52 184.830607546079 184.824790855355 184.83116111076 52.3222462373176 50.8226098386928 66.7424810025036 10 5 2 94 [M+H]+ 183.823 94 Found [M+H]+/[M-H]- 10.7420821413654 -3.28212996661915 0.0295844872898281 10.7420821413654 -3.28212996661915 0.0295844872898281 -M188T323 188.034679038014 188.034598194512 188.035199184134 323.21247404919 312.099095017365 323.922778101955 6 5 0 2569 [M+H]+ 187.027 2569 Found [M+H]+/[M-H]- Inf -2.51740969828161 0.0655374284434069 Inf -2.51740969828161 0.0655374284434069 -M189T318 189.087961572707 189.087880424779 189.09012601719 317.530975692436 317.299002495403 318.561197371318 3 2 1 2896 [M+H]+ 188.081 2896 Found [M+H]+/[M-H]- 1.52094337258848 -1.0715072238661 0.319522698774575 1.52094337258848 -1.0715072238661 0.319522698774575 -M189T379 189.00159126688 189.001479350323 189.001973622295 379.038187273704 374.425817901162 380.898275303696 5 5 0 [M+K]+ 150.036 12 [M+H]+ 187.994 12 Found [M+H]+/[M-H]- Inf -1.71220199744268 0.162022406088649 Inf -1.71220199744268 0.162022406088649 -M191T41 190.927842911073 190.927770259985 190.927935267626 41.4975992125461 41.2590798060577 42.1835644696865 9 5 4 5974 [M+H]+ 189.921 5974 Found [M+H]+/[M-H]- 1.16081494730342 -0.732875882292791 0.494937057759926 1.16081494730342 -0.732875882292791 0.494937057759926 -M192T1017 191.946228027344 191.946136474609 191.946319580078 1017.13143179932 1013.66459996913 1020.59826362951 2 2 0 7256 [M+H]+ 190.939 7256 Found [M+H]+/[M-H]- Inf -1.63248296548347 0.177914544730527 Inf -1.63248296548347 0.177914544730527 -M192T375 192.065946364015 192.065357944138 192.066124351151 374.971014254599 369.852862322826 381.029690175481 8 5 0 3936 [M+H]+ 191.059 3936 Found [M+H]+/[M-H]- Inf -3.70120690720594 0.0208134361342416 Inf -3.70120690720594 0.0208134361342416 -M193T1012 192.92833616094 192.928263092598 192.928492338224 1011.77786795058 1005.27786341583 1017.28784326569 3 0 2 7242 [M+H]+ 191.921 7242 Found [M+H]+/[M-H]- 1.18291932486799 0.778639479820158 0.486209215354369 1.18291932486799 0.778639479820158 0.486209215354369 -M193T41 192.928304547819 192.928217397193 192.928415810856 41.4413213672123 40.9410780549122 42.9230495622039 6 3 3 [3M+Na+K]2+ 107.969 [M+K+HCOOH]+ 107.969 408 [M+H]+ 191.921 408 Found [M+H]+/[M-H]- 1.22499241188649 -1.0592061592967 0.332111646190397 1.22499241188649 -1.0592061592967 0.332111646190397 -M194T54 194.058600341533 194.058489369102 194.058711313964 53.9788552317611 53.8127633252437 54.1449471382784 2 2 0 1887 [M+H]+ 193.051 1887 Found [M+H]+/[M-H]- Inf -2.76323275033452 0.0506812906553671 Inf -2.76323275033452 0.0506812906553671 -M195T1012 194.923656820156 194.923491349837 194.92382941477 1011.63948599468 1009.33223080971 1021.37395735788 5 2 2 592 [M+H]+ 193.916 592 Found [M+H]+/[M-H]- 1.22956840251829 0.566574107036514 0.593639891974535 1.22956840251829 0.566574107036514 0.593639891974535 -M195T54_2 195.050498301617 195.050384133429 195.050534487046 54.3525769271825 53.7035746392664 55.0847877979911 3 3 0 [M+H]+ 194.044 29 [M+H]+ 194.044 29 Found [M+H]+/[M-H]- 192.32349569921 -8.79090278693371 0.000920450320925692 192.32349569921 -8.79090278693371 0.000920450320925692 -M196T310 196.048678175291 196.048635573255 196.048736263686 310.009679446113 309.085629974303 310.405710365239 4 4 0 [M+2H]2+ 390.093 23 [M+2H]2+ 390.093 [M+H]+ 195.041 23 Found [M+H]+/[M-H]- Inf -3.73429357985852 0.020221168299464 Inf -3.73429357985852 0.020221168299464 -M196T53_2 196.05371298862 196.053710631807 196.053744711732 53.1404004493558 52.2955414132911 53.2201329125331 3 3 0 [M+H]+ 195.053 94 [M+H]+ 195.053 94 Found [M+H]+/[M-H]- Inf -8.13458591798299 0.00124243704878491 Inf -8.13458591798299 0.00124243704878491 -M196T54 196.074043240813 196.074029180126 196.074057301499 53.7138883851672 53.62608307401 53.8016936963245 2 2 0 29 [M+H]+ 195.067 29 Found [M+H]+/[M-H]- Inf -2.35207820164166 0.0783373276410222 Inf -2.35207820164166 0.0783373276410222 -M197T385 197.044832221786 197.044829260467 197.044835183106 385.463724239134 384.579609979009 386.347838499259 2 2 0 2298 [M+H]+ 196.038 2298 Found [M+H]+/[M-H]- Inf -1.85300373830501 0.137510095908838 Inf -1.85300373830501 0.137510095908838 -M197T66 196.922637584025 196.922466766921 196.923476668408 65.7826847852039 60.3287095204177 67.1140993637066 8 5 0 2388 [M+H]+ 195.915 2388 Found [M+H]+/[M-H]- Inf -5.32259555578641 0.00599507167612257 Inf -5.32259555578641 0.00599507167612257 -M198T319 197.807273329849 197.807220114578 197.807326545121 319.364323003189 319.000559855896 319.728086150483 2 2 0 337 [M+H]+ 196.8 337 Found [M+H]+/[M-H]- 1.59417273393054 -0.956330658239252 0.391877306959682 1.59417273393054 -0.956330658239252 0.391877306959682 -M198T380 197.807185556877 197.807117585589 197.807424856379 380.381853346052 371.545402090251 381.988784988073 7 5 0 1365 [M+H]+ 196.8 1365 Found [M+H]+/[M-H]- 4.34255087962174 -3.43663755019246 0.0244570393431176 4.34255087962174 -3.43663755019246 0.0244570393431176 -M198T420 197.80733574591 197.80726064817 197.807410843649 420.017928824812 419.983236872474 420.052620777149 2 2 0 18 [M+H]+ 196.8 18 Found [M+H]+/[M-H]- 1.25670000810366 -0.774818634603359 0.473617221804677 1.25670000810366 -0.774818634603359 0.473617221804677 -M198T442 197.807300031473 197.80717623913 197.80750440036 441.914245927405 440.075962857004 457.629578121171 7 3 4 3612 [M+H]+ 196.8 3612 Found [M+H]+/[M-H]- 1.60449242089366 -1.54385000718184 0.172795829583736 1.60449242089366 -1.54385000718184 0.172795829583736 -M198T492 197.807296716224 197.807204735488 197.807334699144 492.380025130692 480.345514996581 494.188253922579 4 3 0 1702 [M+H]+ 196.8 1702 Found [M+H]+/[M-H]- 4.13111450904007 -3.49975903049059 0.0199018989835786 4.13111450904007 -3.49975903049059 0.0199018989835786 -M198T53 197.807395781902 197.807336060426 197.807490196304 52.8500773722943 51.7944151023409 53.4818252077471 5 2 3 2715 [M+H]+ 196.8 2715 Found [M+H]+/[M-H]- 4.04248763432751 1.64914020622161 0.182099492229963 4.04248763432751 1.64914020622161 0.182099492229963 -M198T550 197.807214369208 197.807211057074 197.80722538311 549.927842817633 549.469487522685 556.090842781325 3 2 0 5513 [M+H]+ 196.8 5513 Found [M+H]+/[M-H]- 3.29571659678827 -2.72362164559475 0.0491678927257828 3.29571659678827 -2.72362164559475 0.0491678927257828 -M199T409 199.084642954318 199.084585206071 199.084700702565 409.49627953236 409.210308120246 409.782250944474 2 2 0 1754 [M+H]+ 198.077 1754 Found [M+H]+/[M-H]- Inf -1.60245547998786 0.184315272351063 Inf -1.60245547998786 0.184315272351063 -M199T49 198.944505733117 198.944495563693 198.944515902541 48.5442614196086 48.3944583802121 48.6940644590051 2 2 0 2243 [M+H]+ 197.937 2243 Found [M+H]+/[M-H]- 2.06639669189988 1.82454432140006 0.126060381055401 2.06639669189988 1.82454432140006 0.126060381055401 -M199T58 199.03729375893 199.037166355972 199.037374248981 58.3859161153518 58.0695170031657 59.0766980845476 5 5 0 234 [M+H]+ 198.03 234 Found [M+H]+/[M-H]- Inf -2.9014890052438 0.0440521383589889 Inf -2.9014890052438 0.0440521383589889 -M200T319 199.804395122105 199.804316073295 199.804474170915 319.472312694666 319.216539238849 319.728086150483 2 2 0 337 [M+H]+ 198.797 337 Found [M+H]+/[M-H]- 7.28895730859278 -2.02019501717019 0.10824104548377 7.28895730859278 -2.02019501717019 0.10824104548377 -M200T349 199.804416090728 199.804183926259 199.805053710938 348.609236995358 329.735275805962 363.444762798765 10 3 4 228 [M+H]+ 198.797 228 Found [M+H]+/[M-H]- 1.27171082747504 -0.476421265761403 0.649961339731824 1.27171082747504 -0.476421265761403 0.649961339731824 -M200T379 199.804394826214 199.803931385195 199.804476303117 379.046247164045 367.733025653317 380.898275303696 8 4 3 1626 [M+H]+ 198.797 1626 Found [M+H]+/[M-H]- 4.40861957427324 -2.77017287518359 0.0494560847190579 4.40861957427324 -2.77017287518359 0.0494560847190579 -M200T419 199.804369021182 199.804007330525 199.805038452148 419.240460082537 407.619609771979 428.780815032752 11 4 4 7907 [M+H]+ 198.797 7907 Found [M+H]+/[M-H]- 1.93128951039244 -1.25635501374005 0.265870616062867 1.93128951039244 -1.25635501374005 0.265870616062867 -M200T442 199.804795765628 199.804128037038 199.805191040039 442.033975899249 437.087214429871 447.558481939813 6 2 3 3613 [M+H]+ 198.798 3613 Found [M+H]+/[M-H]- 1.74708453681013 -0.825208435421473 0.450903276758409 1.74708453681013 -0.825208435421473 0.450903276758409 -M200T53 199.80433532545 199.804297034527 199.804447107304 52.9136658431 52.8500773722943 54.1081954019153 3 0 3 2717 [M+H]+ 198.797 2717 Found [M+H]+/[M-H]- 5.40758428462259 1.73299826535892 0.176351375718419 5.40758428462259 1.73299826535892 0.176351375718419 -M201T456 201.112525539889 201.112459712482 201.112688517853 455.523048750093 454.670784606395 456.172342249748 5 5 0 3012 [M+H]+ 200.105 3012 Found [M+H]+/[M-H]- 69.0079086332186 -2.26479824124886 0.0862100615973271 69.0079086332186 -2.26479824124886 0.0862100615973271 -M201T49 200.964748078077 200.964670244248 200.964913045573 48.8689992722351 47.0834090083019 49.0320531049294 5 1 4 2966 [M+H]+ 199.957 [M+H]+ 199.957 2966 Found [M+H]+/[M-H]- 16.5892421679486 11.5812306649212 0.000171907968512075 16.5892421679486 11.5812306649212 0.000171907968512075 -M201T57 201.052948388218 201.052904654301 201.053017308758 56.8154426319833 56.3275134655542 57.120883996986 5 5 0 [M+H+CF3COOH]+ 66.0563 45 [M+H]+ 200.046 45 Found [M+H]+/[M-H]- Inf -8.88000804654786 0.000888474156370389 Inf -8.88000804654786 0.000888474156370389 -M202T53 201.801398284935 201.801358925248 201.801437644621 52.8818716076971 52.8500773722943 52.9136658431 2 0 2 2726 [M+H]+ 200.794 2726 Found [M+H]+/[M-H]- Inf 1.59459677238649 0.209064733573254 Inf 1.59459677238649 0.209064733573254 -M203T260 203.014866903323 203.01237487793 203.01517304138 260.073855004304 255.676187200066 260.714177428788 3 2 1 2048 [M+H]+ 202.008 2048 Found [M+H]+/[M-H]- 8.33745391284737 -1.55940762759144 0.191822201998252 8.33745391284737 -1.55940762759144 0.191822201998252 -M203T344 203.091886669884 203.091839010203 203.09212698523 343.775887067181 343.568676145638 345.234945138976 3 3 0 5876 [M+H]+ 202.085 5876 Found [M+H]+/[M-H]- Inf -2.82856571109711 0.0474139883898759 Inf -2.82856571109711 0.0474139883898759 -M203T491 203.128035258094 203.123245239258 203.128516796386 490.711137385413 489.276049763106 494.79589694794 5 4 1 [M+H]+ 202.118 226 [M+H]+ 202.118 226 Found [M+H]+/[M-H]- 31.4208446136702 -3.34585898598029 0.0276458950579554 31.4208446136702 -3.34585898598029 0.0276458950579554 -M203T57 203.049934370579 203.049874885322 203.050061597347 56.8154426319833 56.3275134655542 57.120883996986 5 5 0 45 [M+H]+ 202.043 45 Found [M+H]+/[M-H]- Inf -8.93455940506452 0.000867824861056299 Inf -8.93455940506452 0.000867824861056299 -M205T225 204.956360493351 204.956291449583 204.956553060452 224.948977151727 218.400034304723 230.320235167043 4 2 1 8760 [M+H]+ 203.949 8760 Found [M+H]+/[M-H]- 1.86168513116857 1.81847183730201 0.113479355152514 1.86168513116857 1.81847183730201 0.113479355152514 -M205T277 205.019487826025 205.019479024839 205.019496627212 276.724048355162 276.045844259444 277.402252450879 2 2 0 5698 [M+H]+ 204.012 5698 Found [M+H]+/[M-H]- Inf -2.39575011739881 0.0746999632343526 Inf -2.39575011739881 0.0746999632343526 -M205T314 205.009138911752 205.007982265237 205.010295558267 313.501303519039 313.141715339415 313.860891698663 2 2 0 5662 [M+H]+ 204.002 5662 Found [M+H]+/[M-H]- 14.0979947391331 -1.42097438681649 0.2267871856839 14.0979947391331 -1.42097438681649 0.2267871856839 -M205T369 204.996773488725 204.992533274547 204.99702587677 368.867308245037 359.148624847695 383.90880987038 9 5 2 17 [M+H]+ 203.989 17 Found [M+H]+/[M-H]- 19.0461236230484 -1.86533861671609 0.135033308865137 19.0461236230484 -1.86533861671609 0.135033308865137 -M205T43 204.956372961914 204.956039034284 204.957383679608 42.9207491334861 34.6695054452568 43.2629130537807 4 1 3 404 [M+H]+ 203.949 404 Found [M+H]+/[M-H]- 2.34510443704701 1.65519926720859 0.143114213555614 2.34510443704701 1.65519926720859 0.143114213555614 -M205T58 205.045933428289 205.045824000885 205.046042855693 57.7051514282237 57.3407858532816 58.0695170031657 2 2 0 2097 [M+H]+ 204.039 2097 Found [M+H]+/[M-H]- Inf -1.04681500394762 0.354269499589589 Inf -1.04681500394762 0.354269499589589 -M206T421 206.071244304523 206.071174519251 206.071314089796 420.949297397863 420.468356060753 421.430238734973 2 2 0 2788 [M+H]+ 205.064 2788 Found [M+H]+/[M-H]- Inf -1.73349605562663 0.158035110232255 Inf -1.73349605562663 0.158035110232255 -M207T249 206.976199882209 206.976065229115 206.976334535304 248.580666871873 247.127853912554 250.033479831193 2 2 0 7017 [M+H]+ 205.969 7017 Found [M+H]+/[M-H]- 19.3460482924225 -1.58538132810397 0.187926740838283 19.3460482924225 -1.58538132810397 0.187926740838283 -M207T288 206.976149718823 206.976077656752 206.980697405498 288.467123839242 286.922893374671 295.423265456801 3 2 1 54 [M+H]+ 205.969 54 Found [M+H]+/[M-H]- 28.7578458428835 -1.20399464247745 0.294907735716278 28.7578458428835 -1.20399464247745 0.294907735716278 -M207T43 206.972085248937 206.972041457043 206.97216286142 42.8277375541273 42.5670785177943 42.9230495622039 4 0 4 5931 [M+H]+ 205.965 5931 Found [M+H]+/[M-H]- 9.09792984101924 13.088212014409 0.000388601164774904 9.09792984101924 13.088212014409 0.000388601164774904 -M208T366 208.073970039517 208.073692576205 208.074074702804 366.320365752136 364.77075795652 366.623979731976 3 3 0 [3M+H]+ 69.0313 511 [M+H]+ 207.067 511 Found [M+H]+/[M-H]- Inf -1.92783031379548 0.126129781976051 Inf -1.92783031379548 0.126129781976051 -M208T440 207.836064257757 207.835838487509 207.836302612246 440.252399458903 426.946278739092 457.652622948668 6 1 2 5086 [M+H]+ 206.829 5086 Found [M+H]+/[M-H]- 5.07566971868379 1.94729299512782 0.125349055696943 5.07566971868379 1.94729299512782 0.125349055696943 -M209T248 208.975381763001 208.975364552305 208.975578822247 247.8720246847 246.613148092652 248.491573218692 3 3 0 586 [M+H]+ 207.968 586 Found [M+H]+/[M-H]- 94.0019034475082 -1.5043170469338 0.20690541274411 94.0019034475082 -1.5043170469338 0.20690541274411 -M211T269 211.082941865027 211.082897612271 211.08304414311 269.167200906234 268.26194555939 270.338461636874 4 4 0 [M+Na]+ 188.098 4537 [M+H]+ 210.076 4537 Found [M+H]+/[M-H]- Inf -2.22149728830294 0.0904615290964574 Inf -2.22149728830294 0.0904615290964574 -M211T403 211.060538920729 211.060482221083 211.060607305086 402.85695071162 396.206679148045 403.947022851854 5 4 0 85 [M+H]+ 210.053 85 Found [M+H]+/[M-H]- Inf -2.47428686503777 0.0686302993509393 Inf -2.47428686503777 0.0686302993509393 -M211T51 210.841827684376 210.841720903946 210.84191825973 51.2879696237028 51.2550832857068 51.7612360112204 5 5 0 2331 [M+H]+ 209.835 2331 Found [M+H]+/[M-H]- 345.81601322869 -3.28075009400751 0.0304711079846851 345.81601322869 -3.28075009400751 0.0304711079846851 -M212T57 212.040628794422 212.040549528083 212.040786223816 56.9537717844583 56.5494747208612 57.6170708537318 4 4 0 2098 [M+H]+ 211.033 2098 Found [M+H]+/[M-H]- Inf -3.52588341204456 0.024320633313037 Inf -3.52588341204456 0.024320633313037 -M213T326 213.064073162633 213.063849526935 213.064296798332 326.257367187408 325.956369738127 326.558364636689 2 2 0 2138 [M+H]+ 212.057 2138 Found [M+H]+/[M-H]- Inf -1.91877582542955 0.127451011531256 Inf -1.91877582542955 0.127451011531256 -M215T334 215.091866282066 215.091737369812 215.091995957694 334.478718537907 330.491297978885 339.181512181095 3 3 0 6321 [M+H]+ 214.085 6321 Found [M+H]+/[M-H]- Inf -2.05232829968174 0.10940072873246 Inf -2.05232829968174 0.10940072873246 -M215T49 214.933444990135 214.933403970251 214.933486010019 49.2909776306862 49.2062421221754 49.375713139197 2 2 0 2967 [M+H]+ 213.926 2967 Found [M+H]+/[M-H]- Inf -1.86309005493025 0.135913425746168 Inf -1.86309005493025 0.135913425746168 -M216T285 216.081944578884 216.077855307243 216.084579303691 285.10469591612 273.373855508685 291.529788988469 5 2 2 3658 [M+H]+ 215.075 3658 Found [M+H]+/[M-H]- 1.14123740947188 -0.255256553050474 0.806012818178024 1.14123740947188 -0.255256553050474 0.806012818178024 -M216T349 216.023984938969 216.023804892138 216.024185168351 348.985916992909 347.22045784934 356.346327597561 8 5 1 4153 [M+H]+ 215.017 4153 Found [M+H]+/[M-H]- 325.677280610428 -11.8913488046305 0.000282108142486415 325.677280610428 -11.8913488046305 0.000282108142486415 -M217T50 216.936798010832 216.936363117007 216.937288541267 49.7058888664046 46.5874147234747 50.9443283160701 4 1 3 341 [M+H]+ 215.93 341 Found [M+H]+/[M-H]- 1.84260486744881 1.56084558547029 0.16690129695899 1.84260486744881 1.56084558547029 0.16690129695899 -M217T53 217.047788386686 217.047712983406 217.052474975586 52.6581638000514 46.742899834895 52.8917295515643 4 3 1 2728 [M+H]+ 216.041 2728 Found [M+H]+/[M-H]- 160.285956985692 -2.43969024677021 0.0712222104218494 160.285956985692 -2.43969024677021 0.0712222104218494 -M218T283 218.10273373801 218.102640844535 218.102868082962 283.216862294172 282.801908774578 284.968660371316 5 5 0 [39][M]+ 2619 [39][M]+ [M+H]+ 217.095 2619 Found [M+H]+/[M-H]- Inf -2.63516713994893 0.057872252937641 Inf -2.63516713994893 0.057872252937641 -M218T356 217.901289633051 217.901168996613 217.901410269489 356.002209919108 353.596789846118 358.407629992098 2 0 2 3712 [M+H]+ 216.894 3712 Found [M+H]+/[M-H]- Inf 1.81388998188545 0.167338670706481 Inf 1.81388998188545 0.167338670706481 -M218T360 218.040115356445 218.039902863749 218.045100837483 360.3814581699 350.137607439908 360.931670763921 3 3 0 64 [M+H]+ 217.033 64 Found [M+H]+/[M-H]- Inf -1.54325762612146 0.197640909652008 Inf -1.54325762612146 0.197640909652008 -M218T393 218.111013985254 218.110814331313 218.111087192833 393.069411642261 392.769164138403 394.145383925038 3 3 0 4844 [M+H]+ 217.104 4844 Found [M+H]+/[M-H]- Inf -2.35295146964306 0.078262659762633 Inf -2.35295146964306 0.078262659762633 -M218T465 218.081504600344 218.080972023251 218.08156797649 465.44213805391 443.411809922235 466.982737429939 6 4 0 349 [M+H]+ 217.074 349 Found [M+H]+/[M-H]- Inf -2.4997104412311 0.0667872088399939 Inf -2.4997104412311 0.0667872088399939 -M218T538 217.901335003963 217.901222794843 217.901501115334 538.307264997665 529.418720643866 538.855819258754 3 1 2 7513 [M+H]+ 216.894 7513 Found [M+H]+/[M-H]- 1.18492941831761 -0.316967679498953 0.762277805204887 1.18492941831761 -0.316967679498953 0.762277805204887 -M219T244 219.00976600291 219.009602856565 219.009929149255 244.010835645777 243.517386964334 244.50428432722 2 2 0 30 [M+H]+ 218.002 30 Found [M+H]+/[M-H]- Inf -2.23841590519606 0.0887777862519137 Inf -2.23841590519606 0.0887777862519137 -M219T288 218.976272493551 218.976270252617 218.976274734486 287.953537000124 287.439950161006 288.467123839242 2 2 0 36 [M+H]+ 217.969 36 Found [M+H]+/[M-H]- Inf -1.46276655526221 0.217357490778456 Inf -1.46276655526221 0.217357490778456 -M219T323 219.023757628266 219.023651895431 219.026580810547 323.232149681912 322.248544503453 336.817984991583 5 4 1 [M+K]+ 180.063 81 [M+H]+ 218.016 81 Found [M+H]+/[M-H]- 112.30374387192 -3.14331569596256 0.0346604611092456 112.30374387192 -3.14331569596256 0.0346604611092456 -M219T416 219.012774352746 219.012617134514 219.012886306512 416.0568841137 414.822097567148 417.066328587549 3 3 0 1848 [M+H]+ 218.005 1848 Found [M+H]+/[M-H]- 32.580942508002 -1.88490548497459 0.132021315933004 32.580942508002 -1.88490548497459 0.132021315933004 -M219T51 218.962890052623 218.962871374604 218.962908730642 50.8631832756625 50.7820382352548 50.9443283160701 2 0 2 5846 [M+H]+ 217.956 5846 Found [M+H]+/[M-H]- Inf 1.45966529502811 0.240491885291917 Inf 1.45966529502811 0.240491885291917 -M219T53 219.044927862234 219.044791121635 219.048416137695 52.6581638000514 40.6769823011844 55.3411380204294 6 5 1 94 [M+H]+ 218.038 94 Found [M+H]+/[M-H]- 263.310301380734 -2.40333435865346 0.0740772081904693 263.310301380734 -2.40333435865346 0.0740772081904693 -M221T328 220.991947800809 220.991845471698 220.992041190554 328.215569003379 328.046624373618 328.522653453703 3 3 0 3648 [M+H]+ 219.985 3648 Found [M+H]+/[M-H]- Inf -2.22651810775333 0.0899581573593304 Inf -2.22651810775333 0.0899581573593304 -M221T365 221.04532623291 221.044372558594 221.05061340332 365.272348473907 355.097395640845 377.691508014562 4 1 2 2705 [M+H]+ 220.038 2705 Found [M+H]+/[M-H]- 2.44368347084164 0.788883186183351 0.463581807272025 2.44368347084164 0.788883186183351 0.463581807272025 -M222T385 222.071049018568 222.070986313963 222.071111723172 384.823980532515 384.405618725474 385.242342339555 2 2 0 80 [M+H]+ 221.064 80 Found [M+H]+/[M-H]- Inf -1.51163057521502 0.205161537950894 Inf -1.51163057521502 0.205161537950894 -M223T395 223.054788792859 223.054155199153 223.05496622699 394.832695943797 393.749989912367 395.420762034392 4 4 0 [M+Na+K]2+ 384.16 42 [M+H]+ 222.048 42 Found [M+H]+/[M-H]- 22.5894113283224 -1.56245698145652 0.192917411512127 22.5894113283224 -1.56245698145652 0.192917411512127 -M223T51 222.885593761236 222.885162353516 222.886025168957 50.6579001886105 49.8547752377701 51.4610251394509 2 0 2 2767 [M+H]+ 221.878 2767 Found [M+H]+/[M-H]- 1.10345494564075 0.100395308155227 0.92302994047887 1.10345494564075 0.100395308155227 0.92302994047887 -M224T513 223.953102418307 223.953058373254 223.95314646336 513.461044201957 513.378552123057 513.543536280857 2 2 0 766 [M+H]+ 222.946 766 Found [M+H]+/[M-H]- Inf -1.69690244141291 0.164952681793066 Inf -1.69690244141291 0.164952681793066 -M224T53 223.848244345593 223.847912599282 223.848496779136 52.9136658431 52.8500773722943 53.4818252077471 3 0 3 2730 [M+H]+ 222.841 2730 Found [M+H]+/[M-H]- Inf 2.9880944880279 0.0582191445706302 Inf 2.9880944880279 0.0582191445706302 -M225T319_1 225.041135496119 225.040106547759 225.045473318422 318.722933969481 306.093040911311 327.149738162288 7 4 1 1516 [M+H]+ 224.034 1516 Found [M+H]+/[M-H]- 5.73373840371288 -3.04002096857486 0.028798225713337 5.73373840371288 -3.04002096857486 0.028798225713337 -M225T319_2 225.059024036524 225.055262144144 225.060555663253 319.477015922129 313.132988836526 339.807400468222 11 5 2 5374 [M+H]+ 224.052 5374 Found [M+H]+/[M-H]- 11.7995509194341 -1.37461683961501 0.240950810037909 11.7995509194341 -1.37461683961501 0.240950810037909 -M226T437 226.079445047931 226.079231006431 226.079669110983 436.640611873249 435.841876298897 444.563990222248 5 5 0 5099 [M+H]+ 225.072 5099 Found [M+H]+/[M-H]- Inf -2.51112344216905 0.0659782304690353 Inf -2.51112344216905 0.0659782304690353 -M227T244 227.041667516679 227.041501444673 227.041833588684 243.746036306169 243.517386964334 243.974685648003 2 2 0 7270 [M+H]+ 226.034 7270 Found [M+H]+/[M-H]- Inf -2.06150894678284 0.108267110680296 Inf -2.06150894678284 0.108267110680296 -M227T375 227.049107150066 227.048958199088 227.049199563841 375.086393985019 374.16026034241 375.271802345449 3 3 0 3939 [M+H]+ 226.042 3939 Found [M+H]+/[M-H]- Inf -1.36077077304668 0.245210667583893 Inf -1.36077077304668 0.245210667583893 -M227T47 226.96540941558 226.965281387144 226.965509400509 47.312894757857 47.0834090083019 47.8323797817324 7 3 4 [40][M]+ [M+Na]+ 203.975 444 [40][M]+ [M+H]+ 225.958 444 Found [M+H]+/[M-H]- 1.6206042601798 -1.98561366537639 0.109726693105247 1.6206042601798 -1.98561366537639 0.109726693105247 -M227T51 226.815803616698 226.815533684866 226.815841415783 51.2550832857068 50.8226098386928 51.2879696237028 5 5 0 2342 [M+H]+ 225.809 2342 Found [M+H]+/[M-H]- Inf -3.84161192407255 0.0184341344543881 Inf -3.84161192407255 0.0184341344543881 -M228T408 228.013443033133 228.013017246938 228.013868819328 407.805154390252 407.274452193971 408.335856586534 2 2 0 70 [M+H]+ 227.006 70 Found [M+H]+/[M-H]- Inf -1.48942714874355 0.210614926227951 Inf -1.48942714874355 0.210614926227951 -M229T56 229.02928294031 229.029219121102 229.029390237123 56.1113925678956 55.0847877979911 56.1334095502559 3 3 0 2306 [M+H]+ 228.022 2306 Found [M+H]+/[M-H]- Inf -2.85695169946484 0.046071052213601 Inf -2.85695169946484 0.046071052213601 -M229T60 228.992956451386 228.992859620921 228.992977203451 59.5165585677464 59.4927154999776 59.8364284402276 3 3 0 2433 [M+H]+ 227.986 2433 Found [M+H]+/[M-H]- Inf -2.00462547187025 0.115505036256654 Inf -2.00462547187025 0.115505036256654 -M230T276 229.975667118344 229.975519976947 229.97581425974 276.46800798037 275.533763509862 277.402252450879 2 2 0 3029 [M+H]+ 228.968 3029 Found [M+H]+/[M-H]- Inf -1.33105255724337 0.253971264329022 Inf -1.33105255724337 0.253971264329022 -M230T294 230.021984615409 230.021978573692 230.021990657126 294.244781634208 293.525152464576 294.964410803839 2 2 0 1590 [M+H]+ 229.015 1590 Found [M+H]+/[M-H]- Inf -3.11809362124357 0.0355921437057587 Inf -3.11809362124357 0.0355921437057587 -M230T321 230.012241808012 230.012162888746 230.012351393867 321.213537036628 307.492150844486 321.37835262906 6 5 0 108 [M+H]+ 229.005 108 Found [M+H]+/[M-H]- Inf -1.71500270537108 0.161491963029328 Inf -1.71500270537108 0.161491963029328 -M230T340 230.102713262708 230.102602778686 230.102948888571 339.675014658594 335.119058364842 341.231410122019 6 5 0 6325 [M+H]+ 229.095 6325 Found [M+H]+/[M-H]- Inf -2.15330318080125 0.0976192211928459 Inf -2.15330318080125 0.0976192211928459 -M231T51 230.857257461304 230.857007135931 230.85745856039 51.2077813990735 49.9482648563086 51.2879696237028 5 5 0 2348 [M+H]+ 229.85 2348 Found [M+H]+/[M-H]- Inf -13.6902925745035 0.000164895309621382 Inf -13.6902925745035 0.000164895309621382 -M232T294 232.018944682217 232.018510120909 232.019092753585 293.60156024631 293.070669572271 295.478677283159 4 4 0 1591 [M+H]+ 231.012 1591 Found [M+H]+/[M-H]- Inf -3.69275321802796 0.0209680724355992 Inf -3.69275321802796 0.0209680724355992 -M232T310_1 232.018943132836 232.018689398874 232.019055282642 309.83228183276 309.565071482922 310.405710365239 4 4 0 1788 [M+H]+ 231.012 1788 Found [M+H]+/[M-H]- Inf -4.48005183833341 0.0109894150029906 Inf -4.48005183833341 0.0109894150029906 -M232T361 232.007945486047 232.007887561677 232.008003410417 361.330102008893 360.931670763921 361.728533253865 2 2 0 40 [M+H]+ 231.001 40 Found [M+H]+/[M-H]- Inf -1.5293486675566 0.200913025341207 Inf -1.5293486675566 0.200913025341207 -M232T365 232.019135036675 232.0188728177 232.01939725565 365.302945364602 364.77075795652 365.835132772684 2 2 0 2699 [M+H]+ 231.012 2699 Found [M+H]+/[M-H]- Inf -1.61629392272515 0.181336240075545 Inf -1.61629392272515 0.181336240075545 -M233T695 232.914241137308 232.91399453771 232.916410392801 694.592968236335 688.591047104945 710.81572861173 11 4 3 8878 [M+H]+ 231.907 8878 Found [M+H]+/[M-H]- 1.54662281728731 -1.67558883667538 0.137873363880888 1.54662281728731 -1.67558883667538 0.137873363880888 -M235T260 235.040929958266 235.040704651191 235.041477780013 260.280529973772 258.513866256472 261.26806566286 3 3 0 2050 [M+H]+ 234.034 2050 Found [M+H]+/[M-H]- Inf -1.81644382209835 0.143468666559999 Inf -1.81644382209835 0.143468666559999 -M235T409 235.055090436105 235.055082622417 235.055098249793 408.590544332182 408.465720954566 408.715367709798 2 2 0 3699 [M+H]+ 234.048 3699 Found [M+H]+/[M-H]- Inf -1.7918584615672 0.147630801936274 Inf -1.7918584615672 0.147630801936274 -M235T47 234.919254613483 234.918907786535 234.91960144043 47.15351754617 47.0176906728535 47.2893444194866 2 2 0 6291 [M+H]+ 233.912 6291 Found [M+H]+/[M-H]- Inf -1.63169807565523 0.178078879020816 Inf -1.63169807565523 0.178078879020816 -M236T1013 235.925467821938 235.925379355237 235.925634308471 1013.22674160066 1005.27786341583 1033.29581464402 27 5 4 135 [M+H]+ 234.918 135 Found [M+H]+/[M-H]- 1.01446605622536 0.0630464033506217 0.95219872090606 1.01446605622536 0.0630464033506217 0.95219872090606 -M236T1030 235.961197613104 235.960529291237 235.962011605438 1029.62861172917 1025.98692364791 1029.71894854847 3 2 1 5766 [M+H]+ 234.954 5766 Found [M+H]+/[M-H]- 1.2316776330299 -0.337702038219515 0.746464207350547 1.2316776330299 -0.337702038219515 0.746464207350547 -M238T476 238.102432287532 238.102430846111 238.108276367188 475.87445923857 475.414005064733 483.288713264025 3 3 0 7440 [M+H]+ 237.095 7440 Found [M+H]+/[M-H]- Inf -1.80055616754392 0.146143774826295 Inf -1.80055616754392 0.146143774826295 -M239T460 239.09188622651 239.091644014123 239.092026923767 460.323570445427 459.092123900456 461.058069281613 4 4 0 [M+H-C2H4]+ 266.116 216 [M+H]+ 238.085 216 Found [M+H]+/[M-H]- Inf -1.79529691406037 0.147041015585318 Inf -1.79529691406037 0.147041015585318 -M241T48 240.927839671353 240.927831747595 240.92784759511 48.3334188817963 47.7978384913575 48.8689992722351 2 0 2 2259 [M+H]+ 239.921 2259 Found [M+H]+/[M-H]- 1.05325583142824 -0.0966109674376337 0.926385415193073 1.05325583142824 -0.0966109674376337 0.926385415193073 -M242T326 242.048489013598 242.048391247106 242.048677950796 325.844146427106 325.573603030243 326.217351223788 3 3 0 4563 [M+H]+ 241.041 4563 Found [M+H]+/[M-H]- Inf -1.86252571668662 0.136002231579274 Inf -1.86252571668662 0.136002231579274 -M242T420 242.039685268548 242.039532562818 242.039956877596 420.102881229863 419.729918704956 421.430238734973 4 4 0 485 [M+H]+ 241.032 485 Found [M+H]+/[M-H]- Inf -2.070732945069 0.107141160052004 Inf -2.070732945069 0.107141160052004 -M243T392 243.12313000906 243.123059244063 243.123166228273 392.12612783088 391.592066148964 403.839285481334 6 5 0 266 [M+H]+ 242.116 266 Found [M+H]+/[M-H]- Inf -3.02982658895045 0.0387871484375415 Inf -3.02982658895045 0.0387871484375415 -M243T47 242.94308679815 242.942953609854 242.943338199872 47.2893444194866 46.5036266065663 47.8323797817324 9 5 4 [M+K]+ 203.975 444 [M+H]+ 241.936 444 Found [M+H]+/[M-H]- 2.02814267235811 4.5733920377616 0.00428798539876718 2.02814267235811 4.5733920377616 0.00428798539876718 -M243T51 242.789765750463 242.788420828331 242.790019038526 51.2550832857068 50.8226098386928 51.2879696237028 5 5 0 2345 [M+H]+ 241.782 2345 Found [M+H]+/[M-H]- Inf -3.44212687871651 0.0262426349771778 Inf -3.44212687871651 0.0262426349771778 -M244T302 244.007869952424 244.007765335085 244.007974569762 302.145444864801 301.818222099311 302.472667630291 2 2 0 [M+K]+ 205.043 31 [M+H]+ 243.001 31 Found [M+H]+/[M-H]- Inf -1.53254233770739 0.200156838998307 Inf -1.53254233770739 0.200156838998307 -M244T324 244.045297096757 244.045059204102 244.045534989412 324.232264200763 321.741888279205 326.72264012232 2 2 0 3124 [M+H]+ 243.038 3124 Found [M+H]+/[M-H]- Inf -1.63233147277661 0.177946250826305 Inf -1.63233147277661 0.177946250826305 -M245T415 245.083634381692 245.083454756828 245.083814006555 415.418968986483 415.262506940792 415.575431032173 2 2 0 5190 [M+H]+ 244.076 5190 Found [M+H]+/[M-H]- Inf -2.40677225380203 0.0738124341303816 Inf -2.40677225380203 0.0738124341303816 -M247T303 246.991088935373 246.990853214032 246.991158985886 302.93754867108 302.120483934607 316.554266045442 7 5 0 83 [M+H]+ 245.984 83 Found [M+H]+/[M-H]- Inf -2.60114087062237 0.0599760845820618 Inf -2.60114087062237 0.0599760845820618 -M247T348 247.007737517244 247.007514782773 247.01335144043 347.856499045182 337.477633459623 349.154501642035 5 4 1 25 [M+H]+ 246 25 Found [M+H]+/[M-H]- 180.846244969674 -1.50518058982904 0.206721026936442 180.846244969674 -1.50518058982904 0.206721026936442 -M247T50 246.874678382006 246.873566969038 246.875789794975 50.0789928279138 49.8624328599887 50.2955527958389 2 2 0 [M+K+NaCOOH]+ 139.917 2762 [M+K+NaCOOH]+ 139.917 [M+H]+ 245.867 2762 Found [M+H]+/[M-H]- 54.8211411195333 -5.80292828283088 0.00408189945985038 54.8211411195333 -5.80292828283088 0.00408189945985038 -M247T53 247.039865236882 247.039817243136 247.039913230627 53.0199968408601 52.8917295515643 53.1482641301558 2 2 0 2732 [M+H]+ 246.033 2732 Found [M+H]+/[M-H]- Inf -1.47162094161938 0.215094334566027 Inf -1.47162094161938 0.215094334566027 -M249T302 248.986784517796 248.986685677384 248.986934305099 302.328307592678 301.982771396936 303.444573367983 3 3 0 6088 [M+H]+ 247.98 6088 Found [M+H]+/[M-H]- Inf -2.29776759912979 0.0831429968216644 Inf -2.29776759912979 0.0831429968216644 -M249T329 249.023760509739 249.023211412933 249.024309606544 329.3738121154 329.214299209393 329.533325021407 2 2 0 [3M+2Na+2K-H]3+ 208.062 112 [M+H]+ 248.016 112 Found [M+H]+/[M-H]- Inf -1.36195858083173 0.244866751157215 Inf -1.36195858083173 0.244866751157215 -M249T60 248.983310603845 248.982758217247 248.983719989539 59.8364284402276 58.9085647946475 60.0540724307638 5 5 0 2438 [M+H]+ 247.976 2438 Found [M+H]+/[M-H]- Inf -3.26637381943243 0.0308945483347471 Inf -3.26637381943243 0.0308945483347471 -M250T323 250.054946498146 250.054168701172 250.056823730469 323.034756899446 311.382945001212 325.727120283754 4 3 1 2566 [M+H]+ 249.048 2566 Found [M+H]+/[M-H]- 19.6777974291833 -1.327738499178 0.254307853785952 19.6777974291833 -1.327738499178 0.254307853785952 -M250T334 250.09138149433 250.091252644223 250.091510344436 334.153454466103 333.68856056993 334.618348362276 2 2 0 487 [M+H]+ 249.084 487 Found [M+H]+/[M-H]- Inf -1.62463117607482 0.179565625983656 Inf -1.62463117607482 0.179565625983656 -M251T275 251.077784819717 251.07764701885 251.077941654132 274.917368159533 274.470949939611 276.893362625906 4 4 0 1845 [M+H]+ 250.071 1845 Found [M+H]+/[M-H]- Inf -3.44730494449662 0.0261186964890616 Inf -3.44730494449662 0.0261186964890616 -M251T53 250.860225612352 250.859948565571 250.860502659132 52.7980543993327 51.7944151023409 53.8016936963245 2 2 0 94 [M+H]+ 249.853 94 Found [M+H]+/[M-H]- Inf -2.81522127781986 0.0480609947124997 Inf -2.81522127781986 0.0480609947124997 -M254T240 254.060864590272 254.060851135999 254.060878044544 239.560326733879 238.342580591942 240.778072875816 2 2 0 5833 [M+H]+ 253.054 5833 Found [M+H]+/[M-H]- Inf -1.84829498228644 0.13826239591155 Inf -1.84829498228644 0.13826239591155 -M254T301 254.117878708261 254.116390241965 254.121813831967 300.636166577593 299.64221883204 301.911168877943 4 4 0 3386 [M+H]+ 253.111 3386 Found [M+H]+/[M-H]- Inf -2.59468854567099 0.0603848670490914 Inf -2.59468854567099 0.0603848670490914 -M254T62 254.033912658691 254.033279418945 254.034545898438 62.485119238 61.9491944502939 63.0210440257061 2 2 0 3966 [M+H]+ 253.027 3966 Found [M+H]+/[M-H]- Inf -2.22456386298236 0.0901537105413339 Inf -2.22456386298236 0.0901537105413339 -M256T284 256.076508063172 256.076336336143 256.076537758168 284.013743362671 282.284609221358 284.472634722017 3 3 0 241 [M+H]+ 255.069 241 Found [M+H]+/[M-H]- Inf -2.106199822943 0.102930648204982 Inf -2.106199822943 0.102930648204982 -M256T55 256.058827716699 256.058766031463 256.062133789062 54.6231302124827 48.4444399388781 55.3213118888878 6 5 1 29 [M+H]+ 255.052 29 Found [M+H]+/[M-H]- 332.488007665322 -3.84784069443228 0.0183271306847397 332.488007665322 -3.84784069443228 0.0183271306847397 -M256T92 255.891479492188 255.890670776367 255.892288208008 91.7962343030906 89.5778133245039 94.0146552816773 2 2 0 8977 [M+H]+ 254.884 8977 Found [M+H]+/[M-H]- Inf -1.61826294828984 0.180916441161371 Inf -1.61826294828984 0.180916441161371 -M257T49 256.901916503906 256.900421142578 256.902496032806 49.3792445786766 49.0097321727346 49.8547752377701 5 3 2 2968 [M+H]+ 255.895 2968 Found [M+H]+/[M-H]- 11.2603838766915 -1.83947359267917 0.138166884226686 11.2603838766915 -1.83947359267917 0.138166884226686 -M257T60 256.97693681011 256.976750953263 256.978196188454 60.3287095204177 60.0181506522776 71.1616018983419 5 4 0 2602 [M+H]+ 255.97 2602 Found [M+H]+/[M-H]- Inf -5.73019392800017 0.0045926983829121 Inf -5.73019392800017 0.0045926983829121 -M258T511 257.818200662335 257.818099910748 257.818362358258 511.441453727999 502.661741969542 513.083325202375 3 2 0 7409 [M+H]+ 256.811 7409 Found [M+H]+/[M-H]- Inf -1.6730679817588 0.169629188466794 Inf -1.6730679817588 0.169629188466794 -M259T365 259.027550911481 259.027384279722 259.027688380139 364.672065775709 363.920746097251 373.122638407065 3 3 0 [51][M]+ 1962 [51][M]+ [M+H]+ 258.02 1962 Found [M+H]+/[M-H]- Inf -1.63444940712988 0.1775035190678 Inf -1.63444940712988 0.1775035190678 -M259T48 258.91625456403 258.916034381246 258.917088262423 47.6148984089069 47.0176906728535 47.8323797817324 6 2 4 6293 [M+H]+ 257.909 6293 Found [M+H]+/[M-H]- 2.46798247043173 4.0742767034041 0.0107356662925553 2.46798247043173 4.0742767034041 0.0107356662925553 -M259T51 258.763795263101 258.763672294754 258.763918231449 51.0521119957207 50.8226098386928 51.2816141527486 2 2 0 2352 [M+H]+ 257.757 2352 Found [M+H]+/[M-H]- Inf -1.72756224401634 0.159135681930704 Inf -1.72756224401634 0.159135681930704 -M260T282 260.002879146921 260.002873553067 260.002884740775 282.364584009192 281.261556014995 283.467612003389 2 2 0 [M+H-CH2]+ 272.999 114 [M+H]+ 258.996 114 Found [M+H]+/[M-H]- Inf -1.41161234631424 0.230908688456902 Inf -1.41161234631424 0.230908688456902 -M260T314 260.032474710193 260.032321797822 260.032518079404 314.17704782863 313.872693140743 314.852526966497 3 3 0 [3M+2K-H]+ 61.0396 [M+H]+ 259.023 339 [M+H]+ 259.023 339 Found [M+H]+/[M-H]- Inf -1.38608862808027 0.23798225836283 Inf -1.38608862808027 0.23798225836283 -M260T338 260.095470205889 260.095351588879 260.0955888229 338.091087859755 337.848355490106 338.333820229404 2 2 0 3281 [M+H]+ 259.088 3281 Found [M+H]+/[M-H]- Inf -2.29648580485285 0.0832603608957545 Inf -2.29648580485285 0.0832603608957545 -M260T57 260.071728762248 260.071539371659 260.071939193025 57.3407858532816 57.3136908220641 57.5241508065506 3 3 0 45 [M+H]+ 259.064 45 Found [M+H]+/[M-H]- Inf -2.36527452064096 0.0772175197890224 Inf -2.36527452064096 0.0772175197890224 -M262T156 262.018520050589 262.018476889746 262.018915709506 156.360658853558 156.142689231763 157.4966693359 3 3 0 4542 [M+H]+ 261.011 4542 Found [M+H]+/[M-H]- 214.057450791679 -2.16568434883755 0.0962599926560574 214.057450791679 -2.16568434883755 0.0962599926560574 -M262T268 262.074829576849 262.074775931118 262.075292122276 267.822565905554 266.406914930179 270.938492226804 3 2 0 6278 [M+H]+ 261.068 6278 Found [M+H]+/[M-H]- Inf -1.60124426856117 0.184578415319482 Inf -1.60124426856117 0.184578415319482 -M263T322 263.133912815122 263.133539608306 263.134088658828 321.625745119284 312.632332571249 324.231482599427 12 3 4 2658 [M+H]+ 262.127 2658 Found [M+H]+/[M-H]- 4.13696155032679 6.45557258398687 0.00161363458841013 4.13696155032679 6.45557258398687 0.00161363458841013 -M263T333 263.00260980156 263.002587800354 263.002694303357 333.084867824595 332.947607258745 333.202035366126 3 3 0 [M+H-CH3]+ 277.025 92 [M+H]+ 261.995 92 Found [M+H]+/[M-H]- Inf -2.16813677563148 0.096010140861797 Inf -2.16813677563148 0.096010140861797 -M263T398 263.032323184177 263.032295511569 263.032350856784 398.066964829189 397.668549916296 398.465379742082 2 2 0 212 [M+H]+ 262.025 212 Found [M+H]+/[M-H]- Inf -1.63216176548409 0.177981776061576 Inf -1.63216176548409 0.177981776061576 -M263T55 263.083809820029 263.083435655286 263.083965457036 54.8199368553501 54.6738772471652 54.8756850457646 3 3 0 1866 [M+H]+ 262.077 1866 Found [M+H]+/[M-H]- Inf -2.87207613194575 0.045373602315204 Inf -2.87207613194575 0.045373602315204 -M264T321 264.137194551448 264.136269157091 264.137604365988 320.848579520178 313.896625585708 322.052246765262 4 0 3 3531 [M+H]+ 263.13 3531 Found [M+H]+/[M-H]- 17.7740722287523 5.37340329410346 0.00726946737750556 17.7740722287523 5.37340329410346 0.00726946737750556 -M265T48_1 264.879301969676 264.878675258758 264.879928680594 48.2173284051559 48.0328368453438 48.4018199649679 2 2 0 2261 [M+H]+ 263.872 2261 Found [M+H]+/[M-H]- Inf -2.12962916005724 0.100249717760155 Inf -2.12962916005724 0.100249717760155 -M266T253 266.049721648378 266.049477270681 266.049966026074 253.2314414694 251.819594286411 254.643288652388 2 2 0 5812 [M+H]+ 265.042 5812 Found [M+H]+/[M-H]- Inf -1.69367676067667 0.165577578142642 Inf -1.69367676067667 0.165577578142642 -M267T48 266.932249584523 266.932124191274 266.932556152344 48.3944583802121 44.0126984376104 48.6940644590051 3 3 0 59 [M+H]+ 265.925 59 Found [M+H]+/[M-H]- Inf -1.91697426929185 0.127715681252555 Inf -1.91697426929185 0.127715681252555 -M267T52 266.834083188633 266.833561684522 266.834106681781 51.7944151023409 51.6750944685698 52.2375514510493 3 3 0 3639 [M+H]+ 265.827 3639 Found [M+H]+/[M-H]- Inf -2.35242960915345 0.0783072712319708 Inf -2.35242960915345 0.0783072712319708 -M269T51 268.800568467386 268.800049897225 268.801851833525 51.4709659787668 50.3907155634095 52.1558621386612 4 4 0 2354 [M+H]+ 267.793 2354 Found [M+H]+/[M-H]- Inf -2.57036343983889 0.0619549724354904 Inf -2.57036343983889 0.0619549724354904 -M271T492 271.154338551194 271.154090901698 271.154407577932 491.753753673894 478.837312533203 493.199426308285 7 4 0 6177 [M+H]+ 270.147 6177 Found [M+H]+/[M-H]- Inf -2.04033453454666 0.110901437010994 Inf -2.04033453454666 0.110901437010994 -M271T55 271.066638810404 271.066579463639 271.066839430888 55.158247724481 54.8199368553501 55.5721382107767 3 3 0 [M+H]+ 270.055 264 [M+H]+ 270.055 264 Found [M+H]+/[M-H]- Inf -4.12230875058221 0.0145849696447446 Inf -4.12230875058221 0.0145849696447446 -M271T56 271.051004490176 271.050859554078 271.051149426275 55.9824961830053 55.8315828157546 56.1334095502559 2 2 0 2319 [M+H]+ 270.044 2319 Found [M+H]+/[M-H]- Inf -2.3779678932461 0.0761574421383293 Inf -2.3779678932461 0.0761574421383293 -M273T429 273.169887309108 273.169543701357 273.170222631312 429.077780121731 417.284423798403 440.408968913025 7 2 0 4353 [M+H]+ 272.163 4353 Found [M+H]+/[M-H]- Inf -1.64484653935877 0.175346696180216 Inf -1.64484653935877 0.175346696180216 -M273T45 272.958236647093 272.958151454133 272.958366868053 45.2789940623978 45.1329789604735 45.5285035427475 9 5 4 [62][M]+ [M+Na]+ 249.971 101 [62][M]+ [M+H]+ 271.951 101 Found [M+H]+/[M-H]- 6.41657665824545 -3.71398689111301 0.0200829385939922 6.41657665824545 -3.71398689111301 0.0200829385939922 -M273T457 273.170033374162 273.169810706913 273.170322959599 456.928649704182 449.257832130457 465.613341069168 8 3 0 4770 [M+H]+ 272.163 4770 Found [M+H]+/[M-H]- Inf -2.47462321322789 0.0686055402427181 Inf -2.47462321322789 0.0686055402427181 -M273T51 272.842045956514 272.841763135645 272.842164519373 51.2879696237028 49.990186792001 51.7612360112204 5 5 0 2334 [M+H]+ 271.835 2334 Found [M+H]+/[M-H]- Inf -5.84754756532702 0.0042657456313524 Inf -5.84754756532702 0.0042657456313524 -M275T341 275.022352507517 275.022175809067 275.022520692513 340.735270662654 326.558364636689 365.165533721502 11 5 0 3845 [M+H]+ 274.015 3845 Found [M+H]+/[M-H]- Inf -1.82708687283736 0.141705974610038 Inf -1.82708687283736 0.141705974610038 -M275T61 275.007951699466 275.007602421001 275.008300977931 61.152970705293 60.8340103407395 61.4719310698466 2 2 0 1830 [M+H]+ 274.001 1830 Found [M+H]+/[M-H]- Inf -3.0713792922799 0.0372428795718895 Inf -3.0713792922799 0.0372428795718895 -M276T282 275.997578926917 275.997568642112 275.997979808001 281.990468509378 281.261556014995 282.456627817798 3 3 0 2976 [M+H]+ 274.99 2976 Found [M+H]+/[M-H]- Inf -1.80123270413933 0.146028781339856 Inf -1.80123270413933 0.146028781339856 -M277T466 277.020538139281 277.020165306047 277.021014580728 466.495841043763 464.98861588796 467.966110316365 4 4 0 415 [M+H]+ 276.013 415 Found [M+H]+/[M-H]- Inf -1.67006889581522 0.170227412672551 Inf -1.67006889581522 0.170227412672551 -M278T399 278.102376058747 278.102307219194 278.102405200348 398.953874899891 398.651514623902 400.506889629647 3 3 0 278 [M+H]+ 277.095 278 Found [M+H]+/[M-H]- Inf -2.29687858465231 0.0832243772663772 Inf -2.29687858465231 0.0832243772663772 -M279T1005 278.907079685744 278.902309041576 278.907270133457 1004.72770966562 1004.37174911799 1014.45524209444 4 3 1 461 [M+H]+ 277.9 461 Found [M+H]+/[M-H]- 1.16010817442782 -0.624889311640425 0.561297905006621 1.16010817442782 -0.624889311640425 0.561297905006621 -M279T323 279.024513511813 279.022345035685 279.027048609722 322.941383317507 322.248544503453 323.41889684579 4 4 0 2564 [M+H]+ 278.017 2564 Found [M+H]+/[M-H]- Inf -3.08768790232365 0.0366565707818696 Inf -3.08768790232365 0.0366565707818696 -M280T535 279.93850012726 279.938145864804 279.938854389715 535.42397001278 533.59808586742 537.24985415814 2 0 2 4104 [M+H]+ 278.931 4104 Found [M+H]+/[M-H]- Inf 1.55289148877583 0.218264763137274 Inf 1.55289148877583 0.218264763137274 -M281T1005 280.904390312142 280.904227283362 280.905155372753 1004.66336564583 999.255700557433 1005.24400661913 5 2 3 [3M+H+K]2+ 173.952 [M+K+NaCOOH]+ 173.952 56 [M+H]+ 279.897 56 Found [M+H]+/[M-H]- 1.01967396724894 0.0938975819458298 0.929749460905787 1.01967396724894 0.0938975819458298 0.929749460905787 -M281T416 281.050267776411 281.048706054688 281.051483154297 415.680100719567 410.543318901849 416.574475136047 6 5 1 6598 [M+H]+ 280.043 6598 Found [M+H]+/[M-H]- 72.8188428544914 -3.4536706662302 0.0257765550435987 72.8188428544914 -3.4536706662302 0.0257765550435987 -M281T45 280.940399065918 280.94006947043 280.94078921656 44.6644281954249 44.5200200097318 44.7576272313087 3 0 3 8440 [M+H]+ 279.933 8440 Found [M+H]+/[M-H]- Inf 2.79412135921353 0.0681848945833359 Inf 2.79412135921353 0.0681848945833359 -M283T1005 282.935846464996 282.935518041836 282.936162273422 1005.3383500204 1004.81630865634 1005.66099620975 8 4 4 6429 [M+H]+ 281.929 6429 Found [M+H]+/[M-H]- 1.14573024166208 -0.707935913349464 0.512657616211789 1.14573024166208 -0.707935913349464 0.512657616211789 -M285T257 285.083071379377 285.082962653012 285.083450817615 256.527708849703 255.951816127393 257.642920671122 3 3 0 6511 [M+H]+ 284.076 6511 Found [M+H]+/[M-H]- Inf -2.39004738536593 0.0751639049861934 Inf -2.39004738536593 0.0751639049861934 -M285T383 285.08605006066 285.085577682107 285.086163326333 382.791152530511 382.431439403927 383.902896550551 3 3 0 [3M+2Na+2K-H]3+ 244.119 14 [M+H]+ 284.079 14 Found [M+H]+/[M-H]- Inf -1.52850502146368 0.201113267967028 Inf -1.52850502146368 0.201113267967028 -M285T51 284.774352656672 284.774237135654 284.774490447448 51.2816141527486 51.2550832857068 51.2879696237028 3 3 0 2355 [M+H]+ 283.767 2355 Found [M+H]+/[M-H]- Inf -2.86392785544261 0.0457478145489789 Inf -2.86392785544261 0.0457478145489789 -M289T45 288.935768041076 288.935651779085 288.935883653691 45.2789940623978 45.1329789604735 45.5285035427475 9 5 4 [70][M]+ [M+K]+ 249.971 101 [70][M]+ [M+H]+ 287.928 101 Found [M+H]+/[M-H]- 2.05821637656133 -2.41371948493769 0.06662880726763 2.05821637656133 -2.41371948493769 0.06662880726763 -M289T51 288.815924071043 288.81571941596 288.816115428854 51.2879696237028 50.3907155634095 51.7612360112204 5 5 0 2351 [M+H]+ 287.809 2351 Found [M+H]+/[M-H]- Inf -11.0281927176593 0.000384322014972849 Inf -11.0281927176593 0.000384322014972849 -M289T57 289.069115606474 289.068492052532 289.06926611433 56.5494747208612 56.3129827788409 60.9465281683414 3 2 0 62 [M+H]+ 288.062 62 Found [M+H]+/[M-H]- 28.6629075622303 -3.36385784270186 0.0269572739075916 28.6629075622303 -3.36385784270186 0.0269572739075916 -M290T314 290.069758175023 290.069353797708 290.073852539062 313.860891698663 313.661465111823 321.681048638871 3 3 0 7982 [M+H]+ 289.062 7982 Found [M+H]+/[M-H]- Inf -1.84150464858581 0.139355063669528 Inf -1.84150464858581 0.139355063669528 -M291T454 291.080189944229 291.080032933864 291.080885708794 453.563681523027 452.704492654162 454.702958938693 5 5 0 [2M+2Na-H]+ 123.058 72 [M+H]+ 290.073 72 Found [M+H]+/[M-H]- Inf -1.73107943156334 0.158482357896656 Inf -1.73107943156334 0.158482357896656 -M291T65 290.982596694343 290.98209202285 290.984782798313 64.9021401552988 64.8057510020662 65.1108686168394 4 4 0 5534 [M+H]+ 289.975 5534 Found [M+H]+/[M-H]- Inf -2.9644959939612 0.0413694475648194 Inf -2.9644959939612 0.0413694475648194 -M291T97 290.982620409214 290.982522356315 290.982718462112 96.6017823208263 95.6557080486438 97.5478565930089 2 2 0 1458 [M+H]+ 289.975 1458 Found [M+H]+/[M-H]- Inf -3.42352634783968 0.0266936403806768 Inf -3.42352634783968 0.0266936403806768 -M294T337 294.116956854005 294.116450586667 294.117463121344 336.658781745017 336.17367603557 337.143887454464 2 2 0 6672 [M+H]+ 293.11 6672 Found [M+H]+/[M-H]- Inf -1.99875699732361 0.116281452041788 Inf -1.99875699732361 0.116281452041788 -M295T265 295.050976184411 295.050631807682 295.05188728267 265.33313134586 264.65415924291 267.822565905554 3 3 0 6367 [M+H]+ 294.044 6367 Found [M+H]+/[M-H]- Inf -1.79564332973209 0.146981735669983 Inf -1.79564332973209 0.146981735669983 -M295T48 294.95276114127 294.952569331928 294.953020807128 47.6307824225939 47.2457230045554 48.140008716771 8 4 4 [M+Na+NaCOOH]+ 203.975 444 [M+H]+ 293.945 444 Found [M+H]+/[M-H]- 1.70691260708675 -1.38911719245987 0.233437253134461 1.70691260708675 -1.38911719245987 0.233437253134461 -M295T51 294.803137698246 294.802642822266 294.803310911858 50.8199609995377 50.740921898288 50.8321383451274 4 4 0 394 [M+H]+ 293.796 394 Found [M+H]+/[M-H]- Inf -2.11554654442258 0.101851730922172 Inf -2.11554654442258 0.101851730922172 -M297T1005 296.881945183849 296.881693462331 296.882503190904 1004.92174306755 1004.23214285714 1006.01814746399 9 5 4 461 [M+H]+ 295.875 461 Found [M+H]+/[M-H]- 1.01379818058413 -0.0949667612456954 0.927004798090513 1.01379818058413 -0.0949667612456954 0.927004798090513 -M299T55 299.060506908309 299.060346772152 299.061006995683 54.8756850457646 54.8199368553501 55.158247724481 3 3 0 1876 [M+H]+ 298.053 1876 Found [M+H]+/[M-H]- Inf -2.81192549894533 0.0482223657478089 Inf -2.81192549894533 0.0482223657478089 -M299T59 299.097563526426 299.097451267586 299.097675785266 59.0424222646994 58.5921290294212 59.4927154999776 2 2 0 4225 [M+H]+ 298.09 4225 Found [M+H]+/[M-H]- Inf -1.98310620563473 0.118380162011233 Inf -1.98310620563473 0.118380162011233 -M301T351 301.076977939135 301.076751938653 301.077149763823 350.562011190667 349.491276047755 352.477516139298 5 5 0 246 [M+H]+ 300.07 246 Found [M+H]+/[M-H]- Inf -3.03112607351117 0.0387377307996326 Inf -3.03112607351117 0.0387377307996326 -M301T51 300.748318474864 300.748277482747 300.748359466982 51.2847918882257 51.2816141527486 51.2879696237028 2 2 0 2341 [M+H]+ 299.741 2341 Found [M+H]+/[M-H]- Inf -3.725463188513 0.020377243239847 Inf -3.725463188513 0.020377243239847 -M302T309 302.135032248 302.134772699153 302.135217682626 309.060272511548 303.36025706245 309.913035365785 7 5 0 5503 [M+H]+ 301.128 5503 Found [M+H]+/[M-H]- Inf -3.10790942792957 0.0359445715611597 Inf -3.10790942792957 0.0359445715611597 -M303T396 303.05348403763 303.053328345895 303.053639729364 396.450864484202 396.011527941951 396.890201026453 2 2 0 7781 [M+H]+ 302.046 7781 Found [M+H]+/[M-H]- Inf -1.81175093702726 0.14425334470083 Inf -1.81175093702726 0.14425334470083 -M303T404 303.097995905925 303.097521707071 303.09932344248 403.544718429742 389.628709288337 404.785284486541 7 5 0 4903 [M+H]+ 302.091 4903 Found [M+H]+/[M-H]- Inf -3.47135812448217 0.025552012328709 Inf -3.47135812448217 0.025552012328709 -M303T51 302.745350828976 302.745350297326 302.745416849644 51.2550832857068 50.8226098386928 51.2816141527486 3 3 0 63 [M+H]+ 301.738 63 Found [M+H]+/[M-H]- Inf -3.36795039939177 0.0280970109436243 Inf -3.36795039939177 0.0280970109436243 -M305T45 304.913380438519 304.913168615757 304.913474582306 45.3184632052688 44.9307952920971 45.5285035427475 8 4 4 [74][M]+ [M+Na]+ 281.922 101 [74][M]+ [M+H]+ 303.906 101 Found [M+H]+/[M-H]- 1.04032479114185 0.117187171688863 0.911767510649968 1.04032479114185 0.117187171688863 0.911767510649968 -M306T373 306.137104589714 306.136739195667 306.13746998376 372.658763299504 372.632963596953 372.684563002056 2 2 0 2531 [M+H]+ 305.13 2531 Found [M+H]+/[M-H]- Inf -1.52102424343324 0.202897798066659 Inf -1.52102424343324 0.202897798066659 -M307T248 307.050572750616 307.050390020708 307.050755480525 247.549943270638 246.108668561831 248.991217979444 2 2 0 2505 [M+H]+ 306.043 2505 Found [M+H]+/[M-H]- Inf -1.83126168568225 0.141020897647042 Inf -1.83126168568225 0.141020897647042 -M307T338 307.039961911943 307.039893556841 307.040030267044 337.99861161604 337.84770002057 338.14952321151 2 2 0 [M+Na]+ 284.056 146 [M+H]+ 306.033 146 Found [M+H]+/[M-H]- Inf -1.63023200277181 0.178386257619886 Inf -1.63023200277181 0.178386257619886 -M307T420 307.123490229446 307.123281398872 307.12369906002 419.738366165211 419.498079093052 419.978653237369 2 2 0 1735 [M+H]+ 306.116 1735 Found [M+H]+/[M-H]- Inf -1.60327611453996 0.184137205386417 Inf -1.60327611453996 0.184137205386417 -M307T45 306.924498407397 306.922409282103 306.925259241699 44.7576272313087 43.4809458223985 50.7820382352548 9 4 4 8442 [M+H]+ 305.917 8442 Found [M+H]+/[M-H]- 2.13590354822244 2.10558062915457 0.0838392707985416 2.13590354822244 2.10558062915457 0.0838392707985416 -M307T737 306.916983214059 306.916932262679 306.917022820129 736.871356043386 734.887408521012 737.869721940606 3 2 1 8484 [M+H]+ 305.91 8484 Found [M+H]+/[M-H]- 1.25337944496463 -0.758734571264529 0.482406263290913 1.25337944496463 -0.758734571264529 0.482406263290913 -M307T773 306.910307098213 306.909432211186 306.916653559271 772.638544969777 760.739755472865 796.909147519833 17 5 3 8693 [M+H]+ 305.903 8693 Found [M+H]+/[M-H]- 1.18032949786493 -1.48391839288972 0.198783564156933 1.18032949786493 -1.48391839288972 0.198783564156933 -M309T44 308.934721834351 308.934631347656 308.934812321046 44.2440215359674 43.7304158406261 44.7576272313087 2 0 2 7152 [M+H]+ 307.927 7152 Found [M+H]+/[M-H]- Inf 2.13627984457328 0.122282372404267 Inf 2.13627984457328 0.122282372404267 -M310T284 310.114948012933 310.114804304765 310.115032724008 284.117729483876 283.322375266539 285.470696213489 5 5 0 4290 [M+H]+ 309.108 4290 Found [M+H]+/[M-H]- Inf -3.46579503131072 0.0256817676546548 Inf -3.46579503131072 0.0256817676546548 -M313T1007 312.853765794603 312.853484226012 312.854036475292 1007.33699624842 1005.8999455467 1008.90005678408 6 2 4 357 [M+H]+ 311.846 357 Found [M+H]+/[M-H]- 1.76418216787932 1.37572328518512 0.222881342059984 1.76418216787932 1.37572328518512 0.222881342059984 -M313T452 313.118509204837 313.117989191276 313.118818988098 451.592257477457 437.123345425699 452.23857580542 5 4 0 7828 [M+H]+ 312.111 7828 Found [M+H]+/[M-H]- Inf -2.55346520481135 0.0630732534528748 Inf -2.55346520481135 0.0630732534528748 -M313T51_1 312.77420645446 312.774133439292 312.774279469628 50.8273740919101 50.8226098386928 50.8321383451274 2 2 0 394 [M+H]+ 311.767 394 Found [M+H]+/[M-H]- Inf -1.73951902998606 0.156926234052161 Inf -1.73951902998606 0.156926234052161 -M313T51_2 312.862508869506 312.861168642769 312.863849096243 50.8284239811648 49.8624328599887 51.7944151023409 2 2 0 5842 [M+H]+ 311.855 5842 Found [M+H]+/[M-H]- Inf -3.79214570567922 0.0192332833800444 Inf -3.79214570567922 0.0192332833800444 -M314T364 313.877876573821 313.877788807611 313.878618620162 363.932522959861 363.794988521616 365.165533721502 5 5 0 460 [M+H]+ 312.871 460 Found [M+H]+/[M-H]- 85.7326870192928 -3.65278909957411 0.021578561120859 85.7326870192928 -3.65278909957411 0.021578561120859 -M317T51 316.722023385893 316.721811223113 316.722235548672 51.0388465621998 50.8226098386928 51.2550832857068 2 2 0 2328 [M+H]+ 315.715 2328 Found [M+H]+/[M-H]- Inf -2.47085363893937 0.0688836075010477 Inf -2.47085363893937 0.0688836075010477 -M321T1006 320.885504619258 320.884918212891 320.885750438652 1006.05998626337 1003.60096153846 1009.67442110246 11 5 4 4557 [M+H]+ 319.878 4557 Found [M+H]+/[M-H]- 1.27884905722825 1.01692947281213 0.343055614349243 1.27884905722825 1.01692947281213 0.343055614349243 -M321T384 321.055375303472 321.052337646484 321.055878929779 383.6513127124 382.791152530511 393.433022220703 4 3 1 7728 [M+H]+ 320.048 7728 Found [M+H]+/[M-H]- 60.3363192647891 -1.76543142642637 0.152122010082616 60.3363192647891 -1.76543142642637 0.152122010082616 -M323T1005 322.885806150737 322.884683625857 322.886047597459 1004.64107608137 1003.9892582643 1008.93059119095 10 5 4 2221 [M+H]+ 321.879 2221 Found [M+H]+/[M-H]- 1.10830603670205 -0.50469531145339 0.640877628967338 1.10830603670205 -0.50469531145339 0.640877628967338 -M324T1028 323.899652929707 323.899156449426 323.900316839456 1028.07331014206 1020.59826362951 1035.83565519112 4 1 2 8566 [M+H]+ 322.892 [M+H]+ 322.892 8566 Found [M+H]+/[M-H]- 1.36261403999257 1.48780152226815 0.20066238946624 1.36261403999257 1.48780152226815 0.20066238946624 -M325T1006 324.881032455553 324.879736316591 324.882045618129 1005.6172023035 1004.37174911799 1009.32730110289 10 5 4 [M+K]+ 285.914 4544 [M+H]+ 323.874 4544 Found [M+H]+/[M-H]- 1.13193525757731 -0.421398246798058 0.697266804650962 1.13193525757731 -0.421398246798058 0.697266804650962 -M325T414 325.092195882768 325.091979307601 325.092302549254 413.950617103345 403.947022851854 414.631599565668 6 5 0 4065 [M+H]+ 324.085 4065 Found [M+H]+/[M-H]- Inf -2.13992562004556 0.0990960956360052 Inf -2.13992562004556 0.0990960956360052 -M326T308 326.076263161685 326.075190810314 326.081817626953 308.419776853653 304.899165885198 316.593182496593 4 2 1 3364 [M+H]+ 325.069 3364 Found [M+H]+/[M-H]- 29.4831872537894 -1.57396496971928 0.190179718812356 29.4831872537894 -1.57396496971928 0.190179718812356 -M326T326 326.087324109518 326.087005678648 326.087452666592 326.210175059406 325.844146427106 326.72264012232 4 4 0 [M+K]+ 287.121 [M+Na]+ 303.095 [M+H]+ 325.077 2133 [M+H]+ 325.077 2133 Found [M+H]+/[M-H]- Inf -1.56728066484698 0.192117498281813 Inf -1.56728066484698 0.192117498281813 -M327T48 326.903842386392 326.903375249823 326.904754638672 47.7280724016611 47.2893444194866 48.140008716771 8 4 4 7348 [M+H]+ 325.897 7348 Found [M+H]+/[M-H]- 2.28229042670204 2.33586471348839 0.0711146267793772 2.28229042670204 2.33586471348839 0.0711146267793772 -M328T358 328.103088250375 328.102983682336 328.103192818413 357.649103598512 356.999960102696 358.298247094328 2 2 0 6869 [M+H]+ 327.096 6869 Found [M+H]+/[M-H]- Inf -1.66690020960394 0.170861868839609 Inf -1.66690020960394 0.170861868839609 -M328T58 328.060918050083 328.060860997411 328.061212075219 57.8658915495406 57.5241508065506 59.0766980845476 3 3 0 [M+K]+ 289.103 [M+Na]+ 305.077 [M+H]+ 327.058 2091 [M+H]+ 327.058 2091 Found [M+H]+/[M-H]- Inf -2.07177674185372 0.107014561643471 Inf -2.07177674185372 0.107014561643471 -M329T1012 328.826318509179 328.824547786822 328.82679974094 1011.87581464402 1008.49421643553 1023.38581464402 3 0 2 7244 [M+H]+ 327.819 7244 Found [M+H]+/[M-H]- 5.64884690014557 2.24881703794897 0.0955109559820455 5.64884690014557 2.24881703794897 0.0955109559820455 -M329T311_2 329.08070265946 329.080139904909 329.086315805845 310.899402497222 310.571112806032 312.391155871109 3 3 0 505 [M+H]+ 328.073 505 Found [M+H]+/[M-H]- Inf -2.06494900144844 0.107845673791392 Inf -2.06494900144844 0.107845673791392 -M333T496 333.180461453709 333.180401635249 333.18061087928 496.368713852023 494.731342987688 496.638507974246 3 3 0 214 [M+H]+ 332.173 214 Found [M+H]+/[M-H]- Inf -1.41424898463285 0.230190000563733 Inf -1.41424898463285 0.230190000563733 -M335T49 334.918633730793 334.918593144996 334.918674316591 48.5442614196086 48.3944583802121 48.6940644590051 2 2 0 59 [M+H]+ 333.911 59 Found [M+H]+/[M-H]- Inf -1.58723856810229 0.187649627583487 Inf -1.58723856810229 0.187649627583487 -M335T52 334.841445856928 334.840906421691 334.841985292166 51.975138620501 51.7944151023409 52.1558621386612 2 2 0 [M+Na]+ 311.852 3632 [M+H]+ 333.834 3632 Found [M+H]+/[M-H]- Inf -1.62948876517736 0.178542296590059 Inf -1.62948876517736 0.178542296590059 -M337T300 337.077162989981 337.072286881664 337.080856254108 299.950191326981 291.14137524346 311.14095111293 6 2 1 3448 [M+H]+ 336.07 3448 Found [M+H]+/[M-H]- 3.06376880539939 -0.834131984181514 0.439300300920081 3.06376880539939 -0.834131984181514 0.439300300920081 -M338T490 338.190694235378 338.190419186743 338.191497921007 490.468010997573 489.276049763106 491.070423387894 4 4 0 4125 [M+H]+ 337.183 4125 Found [M+H]+/[M-H]- Inf -2.87103905694034 0.0454210319432771 Inf -2.87103905694034 0.0454210319432771 -M339T435 339.107602053087 339.106808300328 339.108074667932 435.097057465871 433.867120974648 443.411809922235 7 5 0 3691 [M+H]+ 338.1 3691 Found [M+H]+/[M-H]- Inf -1.27301381343313 0.271968157288854 Inf -1.27301381343313 0.271968157288854 -M341T349_1 340.888866937272 340.887697551631 340.889303921913 349.079286451013 345.765291021354 356.346327597561 10 5 2 1499 [M+H]+ 339.882 1499 Found [M+H]+/[M-H]- 9.91262811166243 -2.36375311707312 0.0735527441613624 9.91262811166243 -2.36375311707312 0.0735527441613624 -M341T358 341.086979247235 341.08693626913 341.087022225341 357.675155254332 357.445679365451 357.904631143212 2 2 0 6871 [M+H]+ 340.08 6871 Found [M+H]+/[M-H]- Inf -1.73673091435178 0.157438520262422 Inf -1.73673091435178 0.157438520262422 -M341T467 341.123286580807 341.12318916809 341.123394741922 466.970096500128 459.092123900456 468.943197559884 7 4 0 440 [M+H]+ 340.116 440 Found [M+H]+/[M-H]- Inf -2.09086400134141 0.104728405666855 Inf -2.09086400134141 0.104728405666855 -M343T351 342.885797532513 342.885472292829 342.887281052838 350.959499027615 346.249591233381 355.530450666 3 3 0 7013 [M+H]+ 341.879 7013 Found [M+H]+/[M-H]- Inf -2.44466923378268 0.070850930063362 Inf -2.44466923378268 0.070850930063362 -M343T47 342.942810058594 342.942565917969 342.945617675781 46.6790817572645 46.5036266065663 57.3407858532816 3 3 0 6309 [M+H]+ 341.936 6309 Found [M+H]+/[M-H]- Inf -2.76559172676237 0.0505588661550123 Inf -2.76559172676237 0.0505588661550123 -M343T63 343.050079570186 343.047587718304 343.054235971 62.962589583997 62.427203789073 68.1239290152895 4 4 0 [M+Na+CF3COOH]+ 186.066 193 [M+H]+ 342.043 193 Found [M+H]+/[M-H]- Inf -9.1090640653583 0.000805645750999506 Inf -9.1090640653583 0.000805645750999506 -M345T368 345.154681522625 345.154583227528 345.155029296875 368.430936674771 367.780084396633 370.716573680189 5 4 0 [M+H-COCH2]+ 386.158 17 [M+H]+ 344.147 17 Found [M+H]+/[M-H]- Inf -2.09142399756724 0.104662152176142 Inf -2.09142399756724 0.104662152176142 -M347T414 347.164181297398 347.160186415654 347.166589109865 413.513951084317 412.303173613619 414.1285678325 4 4 0 111 [M+H]+ 346.157 111 Found [M+H]+/[M-H]- Inf -1.91540182758919 0.127947178583775 Inf -1.91540182758919 0.127947178583775 -M347T51 346.774661995527 346.77439313349 346.775168436578 51.2077813990735 50.8226098386928 51.2879696237028 5 5 0 2359 [M+H]+ 345.767 2359 Found [M+H]+/[M-H]- Inf -7.13284784770922 0.00204282820355317 Inf -7.13284784770922 0.00204282820355317 -M347T536 347.170043989376 347.17003829043 347.170049688322 536.078843577861 536.056063514784 536.101623640938 2 2 0 458 [M+H]+ 346.163 458 Found [M+H]+/[M-H]- Inf -1.87506973285414 0.134042940128878 Inf -1.87506973285414 0.134042940128878 -M348T284 348.089014803958 348.088174715552 348.089556815519 284.013743362671 283.843956779955 285.470696213489 3 3 0 241 [M+H]+ 347.082 241 Found [M+H]+/[M-H]- Inf -2.40721838765754 0.0737767629411252 Inf -2.40721838765754 0.0737767629411252 -M348T490 348.227869908336 348.227609582033 348.228991636107 490.217468377058 489.76914589731 490.577536470994 3 3 0 6466 [M+H]+ 347.221 6466 Found [M+H]+/[M-H]- Inf -2.29845779334534 0.0830798781319484 Inf -2.29845779334534 0.0830798781319484 -M349T371 349.149602942198 349.149483724198 349.15004252634 370.699132206538 369.680337624108 371.706100655644 4 4 0 7189 [M+H]+ 348.142 7189 Found [M+H]+/[M-H]- Inf -3.04367768649718 0.0382641879829566 Inf -3.04367768649718 0.0382641879829566 -M351T52 350.815623006077 350.81558358777 350.816260381869 52.1558621386612 51.2879696237028 52.7250697854476 3 3 0 [M+K]+ 311.852 3632 [M+H]+ 349.808 3632 Found [M+H]+/[M-H]- Inf -2.05122673452547 0.109537624876702 Inf -2.05122673452547 0.109537624876702 -M352T387 352.092601048473 352.092557170839 352.092644926108 386.753298193061 386.210276167124 387.296320218999 2 2 0 539 [M+H]+ 351.085 539 Found [M+H]+/[M-H]- Inf -2.81214740036414 0.048211481074985 Inf -2.81214740036414 0.048211481074985 -M353T311 353.134456793315 353.134435235609 353.134625436809 310.745322903188 310.086842096105 311.38910471678 4 4 0 6073 [M+H]+ 352.127 6073 Found [M+H]+/[M-H]- Inf -1.86842959052873 0.135076267223834 Inf -1.86842959052873 0.135076267223834 -M353T53 352.84807490784 352.847403861068 352.851961703001 53.2201329125331 53.1404004493558 56.3129827788409 3 3 0 2736 [M+H]+ 351.841 2736 Found [M+H]+/[M-H]- Inf -2.14993553530685 0.0979886903158116 Inf -2.14993553530685 0.0979886903158116 -M356T336 356.097666886482 356.097586899753 356.097746873211 335.901005227463 335.669986869198 336.132023585727 2 2 0 [M+Na+NH3]+ 316.08 502 [M+H]+ 355.09 502 Found [M+H]+/[M-H]- Inf -1.72329691286406 0.159931797231753 Inf -1.72329691286406 0.159931797231753 -M356T481 355.81085341582 355.806774116973 355.811504583165 481.008077895583 476.304387430239 485.298236508249 4 2 1 4084 [M+H]+ 354.804 4084 Found [M+H]+/[M-H]- 1.36587990242163 0.247777627783746 0.816470297802869 1.36587990242163 0.247777627783746 0.816470297802869 -M358T507 358.064242645433 358.063618491183 358.064908767888 507.351965747984 506.162144895373 507.584554362668 6 2 4 6085 [M+H]+ 357.057 6085 Found [M+H]+/[M-H]- 1.38457902266969 -0.812309857954029 0.444300885119468 1.38457902266969 -0.812309857954029 0.444300885119468 -M359T247 359.072892588972 359.072890234425 359.072894943519 247.300120890262 246.108668561831 248.491573218692 2 2 0 2495 [M+H]+ 358.066 2495 Found [M+H]+/[M-H]- Inf -2.05743352474508 0.108768735428067 Inf -2.05743352474508 0.108768735428067 -M359T51_1 358.707381621773 358.707238609866 358.707524633679 51.2683487192277 51.2550832857068 51.2816141527486 2 2 0 2338 [M+H]+ 357.7 2338 Found [M+H]+/[M-H]- Inf -2.15082957287394 0.0978904529084828 Inf -2.15082957287394 0.0978904529084828 -M361T408 361.149568116251 361.149238780846 361.150043108292 408.224152094469 406.814558957014 415.303317325433 7 5 0 [M+Na]+ 338.166 389 [M+H]+ 360.142 389 Found [M+H]+/[M-H]- Inf -2.72734085168877 0.0525869673395305 Inf -2.72734085168877 0.0525869673395305 -M361T51_1 360.704258494011 360.697265625 360.704273638192 51.2815708720365 51.2550832857068 63.9933316462373 3 2 1 2347 [M+H]+ 359.697 2347 Found [M+H]+/[M-H]- 26.1383617535629 -2.09420095314484 0.103378596544584 26.1383617535629 -2.09420095314484 0.103378596544584 -M363T51 362.748451739607 362.747425550832 362.748834411794 51.0552897311978 50.4051967528638 51.7612360112204 4 4 0 2361 [M+H]+ 361.741 2361 Found [M+H]+/[M-H]- Inf -4.33856867561109 0.012266735366758 Inf -4.33856867561109 0.012266735366758 -M363T729 362.873641839877 362.872771961004 362.87451171875 728.775212800403 727.677300058536 729.873125542271 2 2 0 783 [M+H]+ 361.866 783 Found [M+H]+/[M-H]- Inf -1.61577006092446 0.181448098376835 Inf -1.61577006092446 0.181448098376835 -M365T323 365.113118525161 365.109893798828 365.113164677768 322.650616953102 322.248544503453 326.170106042827 3 2 1 [3M+2K-H]+ 96.062 1925 [M+H]+ 364.106 1925 Found [M+H]+/[M-H]- 23.8308353936722 -1.58417935900376 0.187650659998475 23.8308353936722 -1.58417935900376 0.187650659998475 -M367T420 366.904291547983 366.904179092148 366.904822313782 419.737406398973 419.729918704956 420.468356060753 3 3 0 18 [M+H]+ 365.897 18 Found [M+H]+/[M-H]- Inf -2.31849779335109 0.0812705189392493 Inf -2.31849779335109 0.0812705189392493 -M367T503 367.138992068054 367.138533585553 367.139577461137 502.861436495849 487.736146003219 506.324807177322 6 3 0 5196 [M+H]+ 366.132 5196 Found [M+H]+/[M-H]- Inf -1.76773721285664 0.151839810723524 Inf -1.76773721285664 0.151839810723524 -M369T305 369.034459740083 369.033891236708 369.035028243459 304.715661516113 303.98571198581 305.445611046416 2 2 0 3132 [M+H]+ 368.027 3132 Found [M+H]+/[M-H]- Inf -1.78280351455727 0.149196074344237 Inf -1.78280351455727 0.149196074344237 -M369T494 369.153223593798 369.148886515626 369.156096102416 493.756568870316 491.257570630353 496.847520030027 7 5 0 324 [M+H]+ 368.146 324 Found [M+H]+/[M-H]- Inf -1.6956068126407 0.165203379372053 Inf -1.6956068126407 0.165203379372053 -M369T504 369.173147335121 369.173004537611 369.173294199007 504.338223586684 499.736356329699 508.746161959637 10 5 0 2404 [M+H]+ 368.166 2404 Found [M+H]+/[M-H]- Inf -2.33129908011315 0.0801379751542572 Inf -2.33129908011315 0.0801379751542572 -M371T50 370.734888005452 370.73384800125 370.736034662515 50.3907155634095 49.990186792001 50.8173121603827 3 3 0 [3M+2K-H]+ 97.9384 97 [M+H]+ 369.728 97 Found [M+H]+/[M-H]- Inf -2.33766554107381 0.0795813624965933 Inf -2.33766554107381 0.0795813624965933 -M372T508 372.171742220276 372.171538938263 372.17194550229 507.670371844467 507.066736541113 508.274007147821 2 2 0 7035 [M+H]+ 371.164 7035 Found [M+H]+/[M-H]- Inf -1.40916858877407 0.231576797277983 Inf -1.40916858877407 0.231576797277983 -M373T352 373.103111024295 373.101328757012 373.103715529056 351.533944689738 351.105091158035 353.437553596145 3 3 0 4009 [M+H]+ 372.096 4009 Found [M+H]+/[M-H]- Inf -2.15639508522097 0.0972813670755852 Inf -2.15639508522097 0.0972813670755852 -M374T372 374.115915806801 374.109433431356 374.116052999611 372.191315432226 364.281368116225 372.904727122929 3 3 0 105 [M+H]+ 373.109 105 Found [M+H]+/[M-H]- Inf -1.92971697657835 0.125856356625937 Inf -1.92971697657835 0.125856356625937 -M376T353 376.217734190238 376.217383945187 376.218026349347 353.493933541477 352.017546349235 354.608411212611 7 3 4 [M+K]+ 337.249 471 [M+H]+ 375.21 471 Found [M+H]+/[M-H]- 2.76956129637141 3.28175425630182 0.0153605727564661 2.76956129637141 3.28175425630182 0.0153605727564661 -M377T378 377.016479460277 377.016363792321 377.016548049035 377.519310634046 374.425817901162 379.038187273704 3 3 0 144 [M+H]+ 376.009 144 Found [M+H]+/[M-H]- Inf -1.51638682003513 0.204012152231595 Inf -1.51638682003513 0.204012152231595 -M381T294 380.974681887912 380.973686165486 380.975677610338 293.772919494438 293.070669572271 294.475169416604 2 2 0 10 [M+H]+ 379.967 10 Found [M+H]+/[M-H]- Inf -1.61840492829843 0.180886209869185 Inf -1.61840492829843 0.180886209869185 -M385T433 385.148076083762 385.148014828612 385.148885188993 432.71904351469 432.027957184044 433.635704685427 3 3 0 3814 [M+H]+ 384.141 3814 Found [M+H]+/[M-H]- Inf -2.30320317519427 0.0826473669780443 Inf -2.30320317519427 0.0826473669780443 -M386T431 386.189541604676 386.18947592875 386.189607280602 430.80791527106 428.727027260229 432.888803281891 2 2 0 7365 [M+H]+ 385.182 7365 Found [M+H]+/[M-H]- Inf -1.63187740481273 0.17804131851652 Inf -1.63187740481273 0.17804131851652 -M386T433 386.151294971584 386.151156432429 386.151433510739 433.421051612666 432.71904351469 434.123059710641 2 2 0 47 [M+H]+ 385.144 47 Found [M+H]+/[M-H]- Inf -1.62365555098601 0.179771891677827 Inf -1.62365555098601 0.179771891677827 -M387T396 387.201619439517 387.201483448013 387.201866190751 395.518885563034 394.875757945368 397.08153121924 5 5 0 3494 [M+H]+ 386.194 3494 Found [M+H]+/[M-H]- Inf -1.61436321598861 0.181748851469845 Inf -1.61436321598861 0.181748851469845 -M387T419 387.184002597632 387.179193617068 387.184346008977 419.077723332698 417.779722028301 420.461230277245 5 5 0 175 [M+H]+ 386.177 175 Found [M+H]+/[M-H]- Inf -1.4538706753293 0.219655419192871 Inf -1.4538706753293 0.219655419192871 -M388T387 388.060697824601 388.060637076151 388.060758573051 386.996777394273 386.697234569547 387.296320218999 2 2 0 8291 [M+H]+ 387.053 8291 Found [M+H]+/[M-H]- Inf -2.10003673409801 0.103648988176451 Inf -2.10003673409801 0.103648988176451 -M389T400 389.217229423615 389.217072292844 389.217671308404 400.416209443794 399.619476738922 401.328525478552 5 5 0 4442 [M+H]+ 388.21 4442 Found [M+H]+/[M-H]- Inf -1.80858247651622 0.14478572639011 Inf -1.80858247651622 0.14478572639011 -M389T437 389.217095917825 389.216948316545 389.217611299993 436.722063444441 433.173591052493 438.00413334797 6 4 0 309 [M+H]+ 388.21 309 Found [M+H]+/[M-H]- Inf -1.77130789597989 0.151208773740036 Inf -1.77130789597989 0.151208773740036 -M389T45 388.935751884604 388.935639107448 388.935882568359 45.4458714614102 45.1420341854799 45.6137404804367 4 3 1 2844 [M+H]+ 387.928 2844 Found [M+H]+/[M-H]- 41.688957516204 -2.44837292137605 0.0701131770333263 41.688957516204 -2.44837292137605 0.0701131770333263 -M390T436 390.220427188093 390.220062712071 390.220838804063 435.865574659228 433.698355803669 438.00413334797 4 2 0 2286 [M+H]+ 389.213 2286 Found [M+H]+/[M-H]- Inf -1.52331016988743 0.202350785098146 Inf -1.52331016988743 0.202350785098146 -M391T310 391.10360646719 391.103540924697 391.103711139357 310.009679446113 309.590259925293 310.405710365239 4 4 0 [M+H]+ 390.093 23 [M+H]+ 390.093 23 Found [M+H]+/[M-H]- Inf -2.8201386500788 0.0478213896538708 Inf -2.8201386500788 0.0478213896538708 -M393T370 393.049146572012 393.049120650556 393.049172493468 369.87456314261 368.707308308432 371.041817976789 2 2 0 4150 [M+H]+ 392.042 [M+H]+ 392.042 4150 Found [M+H]+/[M-H]- Inf -1.69780820052666 0.16477765976972 Inf -1.69780820052666 0.16477765976972 -M398T434 397.997987159634 397.99292490153 398.000255739612 434.398791528722 406.625520323022 449.502874491795 10 1 3 7995 [M+H]+ 396.991 7995 Found [M+H]+/[M-H]- 1.0715625788681 0.143395266191385 0.890311139431375 1.0715625788681 0.143395266191385 0.890311139431375 -M403T271 403.108774034895 403.108742694702 403.108805375088 271.353136309588 269.8337643483 272.872508270876 2 2 0 156 [M+H]+ 402.101 156 Found [M+H]+/[M-H]- Inf -2.00334334576068 0.115674179267917 Inf -2.00334334576068 0.115674179267917 -M405T340 405.212241244628 405.211728522734 405.212466828965 339.832171679873 339.326427009366 341.733341675605 4 4 0 6327 [M+H]+ 404.205 6327 Found [M+H]+/[M-H]- Inf -3.05044481994121 0.0380116960897761 Inf -3.05044481994121 0.0380116960897761 -M409T47 408.933074951172 408.932510343539 408.933481508875 47.2893444194866 46.5874147234747 47.312894757857 3 3 0 [2M+H]+ 203.975 444 [M+H]+ 407.926 444 Found [M+H]+/[M-H]- Inf -2.1132814971231 0.10211203707463 Inf -2.1132814971231 0.10211203707463 -M411T1005 410.861944222252 410.86097679709 410.863035053369 1005.43178723462 1004.37174911799 1005.81085297771 4 2 2 6430 [M+H]+ 409.855 6430 Found [M+H]+/[M-H]- 1.39241234729262 -0.424140074193788 0.684198703159795 1.39241234729262 -0.424140074193788 0.684198703159795 -M413T1004 412.893424874977 412.893183295474 412.89351701916 1004.45832098094 1004.37174911799 1005.6277562833 3 1 2 2222 [M+H]+ 411.886 2222 Found [M+H]+/[M-H]- 1.2886040901234 0.384987713260345 0.716317484091937 1.2886040901234 0.384987713260345 0.716317484091937 -M413T434 413.199169603437 413.199162016898 413.199521746712 433.655180504409 433.206689361401 434.123059710641 3 3 0 6033 [M+H]+ 412.192 6033 Found [M+H]+/[M-H]- Inf -1.73893495204494 0.157033405737969 Inf -1.73893495204494 0.157033405737969 -M416T643 416.081500376657 416.080394025443 416.081855332296 642.913846166646 636.074289892943 654.827879843332 7 4 2 8876 [M+H]+ 415.074 8876 Found [M+H]+/[M-H]- 1.06839487901525 0.10791868865868 0.92012591506522 1.06839487901525 0.10791868865868 0.92012591506522 -M427T344 427.006530537592 427.006125618819 427.007080078125 344.017998204954 342.804479587958 346.710632611404 3 3 0 5868 [M+H]+ 425.999 5868 Found [M+H]+/[M-H]- Inf -1.46141810705949 0.217704250729132 Inf -1.46141810705949 0.217704250729132 -M431T416 431.181329586113 431.181174145922 431.181496518401 416.101170390247 414.822097567148 417.548164271395 3 3 0 1860 [M+H]+ 430.174 1860 Found [M+H]+/[M-H]- Inf -1.61102748907612 0.182464027280398 Inf -1.61102748907612 0.182464027280398 -M431T475 431.173608671405 431.171539306641 431.174921113698 475.369760673371 473.915913818846 475.87445923857 5 5 0 291 [M+H]+ 430.166 291 Found [M+H]+/[M-H]- Inf -3.07337785008289 0.0371704410688634 Inf -3.07337785008289 0.0371704410688634 -M441T425 441.165210195991 441.163682340899 441.166286232073 424.870491003868 424.158233136534 425.805275360254 3 3 0 355 [M+H]+ 440.158 355 Found [M+H]+/[M-H]- Inf -1.96363080664011 0.121049725531424 Inf -1.96363080664011 0.121049725531424 -M445T378 445.053073359717 445.052818753958 445.053327965476 378.275938461623 377.994412606228 378.557464317018 2 2 0 [M+K]+ 406.09 12 [M+H]+ 444.046 12 Found [M+H]+/[M-H]- Inf -1.32166448400495 0.256801866329857 Inf -1.32166448400495 0.256801866329857 -M445T517 445.160420111751 445.159970540249 445.161319517715 516.638537263276 516.348888956524 516.897385610619 4 4 0 [3M+2Na+2K-H]3+ 404.193 76 [M+H]+ 444.153 76 Found [M+H]+/[M-H]- Inf -2.03602453063364 0.111446239719703 Inf -2.03602453063364 0.111446239719703 -M447T438 447.222394808586 447.222176438356 447.225347088723 438.49730382192 436.948045999057 438.604639521071 3 3 0 4990 [M+H]+ 446.215 4990 Found [M+H]+/[M-H]- Inf -1.97555342163533 0.119407742686441 Inf -1.97555342163533 0.119407742686441 -M447T727 447.169952973018 447.169407344861 447.170856201544 726.951331021591 722.937197453081 730.568552428223 8 4 4 462 [M+H]+ 446.163 462 Found [M+H]+/[M-H]- 1.11147583015642 0.487774092774386 0.640756465291498 1.11147583015642 0.487774092774386 0.640756465291498 -M451T655 451.259654161878 451.259318241227 451.259823585661 654.827879843332 653.876381328338 654.933566705796 3 3 0 [3M+2Na+2K-H]3+ 410.291 159 [M+H]+ 450.252 159 Found [M+H]+/[M-H]- Inf -2.22563302037228 0.0900466655445795 Inf -2.22563302037228 0.0900466655445795 -M465T545 464.971961552975 464.971506078367 464.972498769866 544.858097400289 544.849207786727 545.265755771312 3 3 0 568 [M+H]+ 463.965 568 Found [M+H]+/[M-H]- Inf -1.70712150856261 0.16298932592144 Inf -1.70712150856261 0.16298932592144 -M466T545 465.97548360716 465.97476546415 465.97620175017 545.0619265858 544.858097400289 545.265755771312 2 2 0 7101 [M+H]+ 464.968 7101 Found [M+H]+/[M-H]- Inf -1.31852096510875 0.25775652386559 Inf -1.31852096510875 0.25775652386559 -M467T545 466.968758520551 466.968087512642 466.969573974609 544.858097400289 540.022523549179 545.265755771312 3 3 0 7100 [M+H]+ 465.961 7100 Found [M+H]+/[M-H]- Inf -1.67677520609627 0.168892757030171 Inf -1.67677520609627 0.168892757030171 -M471T47 470.903900146484 470.903289794922 470.904205322266 46.6614736147476 46.5036266065663 46.6790817572645 3 3 0 6312 [M+H]+ 469.897 6312 Found [M+H]+/[M-H]- Inf -2.44854089356896 0.0705560513625181 Inf -2.44854089356896 0.0705560513625181 -M475T434 475.14975846931 475.149495505553 475.150021433066 433.667030244548 433.635704685427 433.698355803669 2 2 0 6035 [M+H]+ 474.142 6035 Found [M+H]+/[M-H]- Inf -1.60287099722134 0.184225088265297 Inf -1.60287099722134 0.184225088265297 -M481T488 481.20697051409 481.206826775812 481.207085415891 487.769126447969 487.290809110185 488.725000605613 5 5 0 255 [M+H]+ 480.2 255 Found [M+H]+/[M-H]- Inf -1.98891935822285 0.117595844155827 Inf -1.98891935822285 0.117595844155827 -M483T455 483.250154689907 483.248502558168 483.251806821646 454.508808578783 454.314658218874 454.702958938693 2 2 0 204 [M+H]+ 482.243 204 Found [M+H]+/[M-H]- Inf -1.66697325537557 0.170847215257564 Inf -1.66697325537557 0.170847215257564 -M487T47 486.881176911879 486.880310058594 486.882385253906 46.6229259848138 46.5036266065663 46.6790817572645 4 4 0 6313 [M+H]+ 485.874 6313 Found [M+H]+/[M-H]- Inf -2.14755003359936 0.0982513472470212 Inf -2.14755003359936 0.0982513472470212 -M487T654 487.226608122837 487.226309784251 487.226906461423 654.081939307172 653.876381328338 654.287497286007 2 2 0 [M+K]+ 448.258 880 [M+H]+ 486.219 880 Found [M+H]+/[M-H]- Inf -1.60691863103177 0.183348975602879 Inf -1.60691863103177 0.183348975602879 -M491T393 491.15616534765 491.154912615204 491.157418080095 392.622595009617 391.592066148964 393.65312387027 2 2 0 4855 [M+H]+ 490.149 4855 Found [M+H]+/[M-H]- Inf -1.29790951180406 0.264102020909296 Inf -1.29790951180406 0.264102020909296 -M497T436 497.22865985226 497.227319334354 497.232391357422 435.562174658281 434.850477702713 436.550212764692 4 4 0 60 [M+H]+ 496.221 60 Found [M+H]+/[M-H]- Inf -1.52180807220797 0.202710061260212 Inf -1.52180807220797 0.202710061260212 -M503T518 503.22162663064 503.221325665978 503.221836553936 517.574242986207 515.319575308096 519.758090664207 4 2 0 5263 [M+H]+ 502.214 5263 Found [M+H]+/[M-H]- Inf -1.5925456244701 0.186479708884656 Inf -1.5925456244701 0.186479708884656 -M504T520 504.22554162733 504.225300207627 504.225783047033 519.711850224673 519.665609785139 519.758090664207 2 2 0 5214 [M+H]+ 503.218 5214 Found [M+H]+/[M-H]- Inf -1.63216174288119 0.177981780793587 Inf -1.63216174288119 0.177981780793587 -M519T454 519.21576636572 519.213256835938 519.218565612568 454.314658218874 444.823929276399 454.702958938693 3 3 0 204 [M+H]+ 518.208 204 Found [M+H]+/[M-H]- Inf -1.78146212661122 0.149429452395154 Inf -1.78146212661122 0.149429452395154 -M519T46 518.895871108706 518.893060576787 518.898681640625 46.0286461813486 46.018742776256 46.0385495864412 2 2 0 6314 [M+H]+ 517.889 6314 Found [M+H]+/[M-H]- Inf -2.35928282748964 0.0777237023940596 Inf -2.35928282748964 0.0777237023940596 -M524T353 524.33059784634 524.327407964818 524.334932378496 353.055634045196 343.775887067181 361.951974415093 4 2 1 2475 [M+H]+ 523.323 2475 Found [M+H]+/[M-H]- 8.97210777056487 -1.42700345770314 0.222526944639204 8.97210777056487 -1.42700345770314 0.222526944639204 -M526T465 526.273267626581 526.272815324395 526.273719928767 465.310947667429 465.122701745906 465.499193588953 2 2 0 5492 [M+H]+ 525.266 5492 Found [M+H]+/[M-H]- Inf -1.6094434356219 0.182804668179346 Inf -1.6094434356219 0.182804668179346 -M530T351 530.223445965136 530.222971453925 530.223920476346 350.87600977551 350.223280108963 351.528739442058 2 2 0 4345 [M+H]+ 529.216 4345 Found [M+H]+/[M-H]- Inf -1.58196247709378 0.188820236442732 Inf -1.58196247709378 0.188820236442732 -M541T449 541.253482133701 541.253266315565 541.253697951836 449.351526681585 448.908427008875 449.794626354296 2 2 0 [3M+2Na+2K-H]3+ 500.286 127 [M+H]+ 540.246 127 Found [M+H]+/[M-H]- Inf -1.43356721645693 0.224991948993155 Inf -1.43356721645693 0.224991948993155 -M543T423 543.270669846877 543.269159433075 543.27218026068 423.38027855043 422.906702684041 423.853854416818 2 2 0 675 [M+H]+ 542.263 675 Found [M+H]+/[M-H]- Inf -1.62479093748512 0.179531872836614 Inf -1.62479093748512 0.179531872836614 -M54T468 53.8198507856852 53.8174234586896 53.8202382908093 467.566456178757 453.496964874538 475.476895918056 4 1 2 3227 [M+H]+ 52.8126 3227 Found [M+H]+/[M-H]- 1.09208802537555 0.076280962256747 0.941441773134348 1.09208802537555 0.076280962256747 0.941441773134348 -M55T380 54.5962586774994 54.5949211120605 54.5975962429383 379.954398489228 378.088764377051 381.820032601405 2 2 0 1342 [M+H]+ 53.589 1342 Found [M+H]+/[M-H]- Inf -1.41482194151034 0.230034120599514 Inf -1.41482194151034 0.230034120599514 -M65T329 64.9470832654489 64.9460601806641 64.9481063502336 329.155101965955 324.71564086857 333.594563063341 2 2 0 2856 [M+H]+ 63.9398 2856 Found [M+H]+/[M-H]- Inf -1.52080084475342 0.202951337316363 Inf -1.52080084475342 0.202951337316363 -M69T360 68.5217170715332 68.5191802978516 68.5242538452148 359.673462828629 355.551937135641 363.794988521616 2 2 0 262 [M+H]+ 67.5144 262 Found [M+H]+/[M-H]- Inf -1.57031720473371 0.191430715762585 Inf -1.57031720473371 0.191430715762585 -M73T455 73.042656248927 73.0421759011744 73.0431365966797 454.602963557062 452.576458962273 456.629468151851 2 2 0 3896 [M+H]+ 72.0354 3896 Found [M+H]+/[M-H]- Inf -2.18517513913088 0.094198223429578 Inf -2.18517513913088 0.094198223429578 -M73T54 72.943079154868 72.9430570226702 72.9432177076005 53.7035746392664 52.2094235483546 54.3525769271825 5 4 1 1900 [M+H]+ 71.9358 1900 Found [M+H]+/[M-H]- 17.3641305066288 -1.64493767327146 0.173904093832919 17.3641305066288 -1.64493767327146 0.173904093832919 -M77T61 77.0066520269921 77.00654822463 77.0101278808137 60.5025054312122 59.4341436628182 61.0397450513143 5 5 0 84 [M+H]+ 75.9994 84 Found [M+H]+/[M-H]- Inf -8.16749110727219 0.00122347244112264 Inf -8.16749110727219 0.00122347244112264 -M78T435 77.7379382876298 77.7341995239258 77.7416770513339 434.75225785091 433.654532402914 435.849983298905 2 0 2 3685 [M+H]+ 76.7307 3685 Found [M+H]+/[M-H]- Inf 2.2109236803094 0.114003340598802 Inf 2.2109236803094 0.114003340598802 -M81T53 80.9747865690196 80.9747476642569 80.9748323169076 52.7535300897919 49.9482648563086 68.6267991730921 12 5 3 2712 [M+H]+ 79.9675 2712 Found [M+H]+/[M-H]- 55.643969622804 -16.7143142011727 6.6167615008883e-05 55.643969622804 -16.7143142011727 6.6167615008883e-05 -M83T52 82.971809471534 82.9717874368315 82.9719042943221 52.3341372188327 51.4610251394509 65.2890724463955 9 5 3 2713 [M+H]+ 81.9645 2713 Found [M+H]+/[M-H]- 76.035201103042 -14.3372258721169 0.000127321320986695 76.035201103042 -14.3372258721169 0.000127321320986695 -M86T311_2 86.0225629740722 86.0212608901801 86.0259255010638 310.571112806032 303.444573367983 318.315776650148 3 2 0 6064 [M+H]+ 85.0153 6064 Found [M+H]+/[M-H]- 3.58389168275239 -1.83273114515873 0.11058221674637 3.58389168275239 -1.83273114515873 0.11058221674637 -M86T365 86.0376198837794 86.0334535737112 86.0417861938477 365.194405890584 361.490336293474 368.898475487694 2 0 2 2700 [M+H]+ 85.0303 2700 Found [M+H]+/[M-H]- 1.35902998830744 0.419826952896832 0.689757755476522 1.35902998830744 0.419826952896832 0.689757755476522 -M86T419 86.0236408547756 86.0180929979031 86.0256179663797 419.488400614393 407.274452193971 426.34541610187 6 2 0 1728 [M+H]+ 85.0164 1728 Found [M+H]+/[M-H]- 3.9910944370495 -1.99764848698304 0.087945013683814 3.9910944370495 -1.99764848698304 0.087945013683814 -M87T337 87.0199502464982 87.019907261533 87.0267369890098 336.857160220154 328.932758486912 344.28868709373 7 3 1 4643 [M+H]+ 86.0127 4643 Found [M+H]+/[M-H]- 1.0231555537257 0.0216918661556346 0.983578214014113 1.0231555537257 0.0216918661556346 0.983578214014113 -M88T3 88.003937285107 88.003870306136 88.0039746411383 2.71092167699327 1.92957542883381 3.49564865755637 3 2 1 6803 [M+H]+ 86.9967 6803 Found [M+H]+/[M-H]- 2.33576893925853 -1.25666602118248 0.24997178856222 2.33576893925853 -1.25666602118248 0.24997178856222 -M88T458 88.0185585021973 88.0152587890625 88.021858215332 457.959290701411 452.676572903508 463.242008499313 2 0 2 5602 [M+H]+ 87.0113 5602 Found [M+H]+/[M-H]- Inf 1.44852163980223 0.243310495086352 Inf 1.44852163980223 0.243310495086352 -M89T64 89.0243134715871 89.024305313763 89.0243231692396 63.8922475455658 63.3707071240408 63.9963946755224 5 4 1 [M+H]+ 88.0182 7 [M+H]+ 88.0182 7 Found [M+H]+/[M-H]- 16.1528119551747 -1.03515204589124 0.359042148560027 16.1528119551747 -1.03515204589124 0.359042148560027 -M91T1 91.0033922955555 91.0033753323285 91.0067366323557 1.41157542883381 1.35357583604733 2.35198434456501 3 2 1 1749 [M+H]+ 89.9961 1749 Found [M+H]+/[M-H]- 3.15067858492482 -2.98969115607355 0.0469844699556694 3.15067858492482 -2.98969115607355 0.0469844699556694 -M91T339 91.0392595211286 91.0369474170237 91.0413033140847 339.179079677904 333.806024335278 343.775887067181 4 2 1 4054 [M+H]+ 90.032 4054 Found [M+H]+/[M-H]- 1.27508799527139 -0.767595915184883 0.47263895614649 1.27508799527139 -0.767595915184883 0.47263895614649 -M91T39 91.0058136949774 91.0057984660018 91.005828923953 39.3535347020167 37.2530586504323 41.4540107536011 2 2 0 158 [M+H]+ 89.9985 158 Found [M+H]+/[M-H]- 1.92573609266283 -2.67072815023994 0.0381096040398106 1.92573609266283 -2.67072815023994 0.0381096040398106 -M91T423 90.9909457133066 90.9907158124115 90.9913751844474 422.858327731071 422.212797352317 423.368109719466 4 2 2 5339 [M+H]+ 89.9837 5339 Found [M+H]+/[M-H]- 1.15287316165338 0.370332731499949 0.735566188411213 1.15287316165338 0.370332731499949 0.735566188411213 -M91T489 91.0061254704578 91.0056699208023 91.006897304032 489.18888042301 475.866300646512 500.998044796665 11 4 3 5127 [M+H]+ 89.9988 5127 Found [M+H]+/[M-H]- 1.42711085805442 -1.39306056669814 0.234314698378762 1.42711085805442 -1.39306056669814 0.234314698378762 -M93T1139 93.007435459113 93.0074176861003 93.0075309882347 1138.62792777493 1138.27211147432 1140.13540632002 4 3 1 [M+Na]+ 70.0196 1572 [M+H]+ 92.0002 1572 Found [M+H]+/[M-H]- 1.59009319750693 -0.681982679785331 0.523170237759166 1.59009319750693 -0.681982679785331 0.523170237759166 -M94T350 94.3168182373047 94.3153457641602 94.3189315795898 349.607330357367 347.735718771342 358.059383781547 3 2 1 1473 [M+H]+ 93.3095 1473 Found [M+H]+/[M-H]- 2.80229014861983 -0.90073218215456 0.401405710076714 2.80229014861983 -0.90073218215456 0.401405710076714 -M95T318 95.049995288381 95.0499807014968 95.0500098752651 317.554122209402 317.280399895152 317.827844523652 2 2 0 2905 [M+H]+ 94.0427 2905 Found [M+H]+/[M-H]- Inf -1.94473686063201 0.12370242993634 Inf -1.94473686063201 0.12370242993634 -M95T51 94.9248156739247 94.9247322803157 94.9248737933546 51.2847918882257 50.3907155634095 51.7152796793536 8 5 3 [M+Na]+ 71.9347 [M+2Na]2+ 143.871 63 [M+H]+ 93.9175 63 Found [M+H]+/[M-H]- 37.4722940942457 -4.91560913738868 0.00781676528602571 37.4722940942457 -4.91560913738868 0.00781676528602571 -M99T61 98.9555595192691 98.9554203289135 98.9590278194966 60.5444205123284 48.0328368453438 77.1960803122144 15 5 1 2597 [M+H]+ 97.9483 2597 Found [M+H]+/[M-H]- 203.432997864313 -5.93938762972869 0.00402557203229015 203.432997864313 -5.93938762972869 0.00402557203229015
--- a/tool_dependencies.xml Mon Feb 22 16:49:04 2016 -0500 +++ b/tool_dependencies.xml Mon Apr 25 11:07:23 2016 -0400 @@ -1,12 +1,12 @@ <?xml version="1.0"?> <tool_dependency> <package name="R" version="3.1.2"> - <repository changeset_revision="c987143177d4" name="package_r_3_1_2" owner="iuc" toolshed="https://toolshed.g2.bx.psu.edu" /> + <repository changeset_revision="4d2fd1413b56" name="package_r_3_1_2" owner="iuc" toolshed="https://toolshed.g2.bx.psu.edu" /> </package> - <package name="camera" version="1.22.0"> - <repository changeset_revision="845eb883bd1b" name="package_r_camera_1_22_0" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> + <package name="bioconductor-camera" version="1.26.0"> + <repository changeset_revision="fd308c76626b" name="package_bioconductor_camera_1_26_0" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> </package> - <package name="camera_w4m_script" version="2.2.1"> - <repository changeset_revision="91b0d23c9d52" name="package_camera_w4m_script_2_2_1" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> + <package name="graphicsmagick" version="1.3.20"> + <repository changeset_revision="f2855f4cbc8f" name="package_graphicsmagick_1_3_20" owner="iuc" toolshed="https://toolshed.g2.bx.psu.edu" /> </package> </tool_dependency>