Mercurial > repos > fgiacomoni > bih4bloodexposome
changeset 0:94eeed7f737f draft default tip
planemo upload commit 399d2714dd85043f2ed8bdeff05bb1ccd4c5dd29
| author | fgiacomoni |
|---|---|
| date | Fri, 27 Nov 2020 10:06:35 +0000 |
| parents | |
| children | |
| files | Dockerfile LICENSE README README.md _template.tabular bih4bloodexposome.pl bih4bloodexposome.xml conf.cfg test-data/in_test01_pos.tabular test-data/in_test02_pos.tabular test-data/in_test03_neg.tabular test-data/outFull_test01.tabular test-data/outFull_test02.tabular test-data/outFull_test03.tabular test-data/outTab_test01.tabular test-data/outTab_test02.tabular test-data/outTab_test03.tabular |
| diffstat | 17 files changed, 8929 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/Dockerfile Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,53 @@ +# ref install: ubuntu 20.04 +FROM ubuntu:20.04 + +# init var +ARG DEBIAN_FRONTEND=noninteractive + +# set author +MAINTAINER Franck Giacomoni <franck.giacomoni.fr> + +### +### [CONTAINER CORE FUNCTIONS]: +### xxxx +### xxxx +### [NOTES] +### xxxx + +ENV PATH /opt/conda/bin:$PATH + +RUN apt-get -y update &&\ + apt-get -y install build-essential \ + cpanminus \ + gzip \ + wget \ + bzip2 \ + ca-certificates \ + libglib2.0-0 \ + libxext6 \ + libsm6 \ + libxrender1 \ + libtext-csv-perl \ + libxml-twig-perl \ + libfile-share-perl + +RUN wget --quiet https://repo.anaconda.com/archive/Anaconda3-5.3.0-Linux-x86_64.sh -O ~/anaconda.sh && \ + /bin/bash ~/anaconda.sh -b -p /opt/conda && \ + rm ~/anaconda.sh && \ + ln -s /opt/conda/etc/profile.d/conda.sh /etc/profile.d/conda.sh && \ + echo ". /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \ + echo "conda activate base" >> ~/.bashrc + +RUN cpan install ExtUtils::MakeMaker && \ + cpan install File::ShareDir::Install && \ + cpan install Module::Release && \ + cpan install Archive::Zip && \ + apt -y install git &&\ + apt -y install python3 python3-pip && \ + apt -y install virtualenv && \ + pip install "pip>=7" && \ + pip install -U git+git://github.com/galaxyproject/planemo.git && \ + apt-get autoremove -y && \ + apt-get clean && \ + rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/LICENSE Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,519 @@ +The BiH4BloodExposome module is licensed under the CeCILL 2.1 license. + + CeCILL FREE SOFTWARE LICENSE AGREEMENT + +Version 2.1 dated 2013-06-21 + + + Notice + +This Agreement is a Free Software license agreement that is the result +of discussions between its authors in order to ensure compliance with +the two main principles guiding its drafting: + + * firstly, compliance with the principles governing the distribution + of Free Software: access to source code, broad rights granted to users, + * secondly, the election of a governing law, French law, with which it + is conformant, both as regards the law of torts and intellectual + property law, and the protection that it offers to both authors and + holders of the economic rights over software. + +The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) +license are: + +Commissariat à l'énergie atomique et aux énergies alternatives - CEA, a +public scientific, technical and industrial research establishment, +having its principal place of business at 25 rue Leblanc, immeuble Le +Ponant D, 75015 Paris, France. + +Centre National de la Recherche Scientifique - CNRS, a public scientific +and technological establishment, having its principal place of business +at 3 rue Michel-Ange, 75794 Paris cedex 16, France. + +Institut National de Recherche en Informatique et en Automatique - +Inria, a public scientific and technological establishment, having its +principal place of business at Domaine de Voluceau, Rocquencourt, BP +105, 78153 Le Chesnay cedex, France. + + + Preamble + +The purpose of this Free Software license agreement is to grant users +the right to modify and redistribute the software governed by this +license within the framework of an open source distribution model. + +The exercising of this right is conditional upon certain obligations for +users so as to preserve this status for all subsequent redistributions. + +In consideration of access to the source code and the rights to copy, +modify and redistribute granted by the license, users are provided only +with a limited warranty and the software's author, the holder of the +economic rights, and the successive licensors only have limited liability. + +In this respect, the risks associated with loading, using, modifying +and/or developing or reproducing the software by the user are brought to +the user's attention, given its Free Software status, which may make it +complicated to use, with the result that its use is reserved for +developers and experienced professionals having in-depth computer +knowledge. 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No supplement or modification to the +terms and conditions hereof shall be effective as between the Parties +unless it is made in writing and signed by their duly authorized +representatives. + +11.4 In the event that one or more of the provisions hereof were to +conflict with a current or future applicable act or legislative text, +said act or legislative text shall prevail, and the Parties shall make +the necessary amendments so as to comply with said act or legislative +text. All other provisions shall remain effective. Similarly, invalidity +of a provision of the Agreement, for any reason whatsoever, shall not +cause the Agreement as a whole to be invalid. + + + 11.5 LANGUAGE + +The Agreement is drafted in both French and English and both versions +are deemed authentic. + + + Article 12 - NEW VERSIONS OF THE AGREEMENT + +12.1 Any person is authorized to duplicate and distribute copies of this +Agreement. + +12.2 So as to ensure coherence, the wording of this Agreement is +protected and may only be modified by the authors of the License, who +reserve the right to periodically publish updates or new versions of the +Agreement, each with a separate number. These subsequent versions may +address new issues encountered by Free Software. + +12.3 Any Software distributed under a given version of the Agreement may +only be subsequently distributed under the same version of the Agreement +or a subsequent version, subject to the provisions of Article 5.3.4 +<#compatibility>. + + + Article 13 - GOVERNING LAW AND JURISDICTION + +13.1 The Agreement is governed by French law. The Parties agree to +endeavor to seek an amicable solution to any disagreements or disputes +that may arise during the performance of the Agreement. + +13.2 Failing an amicable solution within two (2) months as from their +occurrence, and unless emergency proceedings are necessary, the +disagreements or disputes shall be referred to the Paris Courts having +jurisdiction, by the more diligent Party. \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,41 @@ +## ****** MON_MODULE environnemnt : ****** ## +# version 0.1 2019 F Giacomoni + +## --- PERL compilator / libraries : --- ## +$ perl -v +This is perl, v5.10.1 (*) built for x86_64-linux-thread-multi + +# libs CORE PERL : +use strict ; +use warnings ; +use Carp qw (cluck croak carp) ; +use Exporter ; +use Data::Dumper ; +use Getopt::Long ; +use FindBin ; + +# libs CPAN PERL : +$ perl -e 'use XX::XX' +$ sudo perl -MCPAN -e shell +cpan> install XX::XX + +-- + +## --- Binary dependencies --- ## +Install folowing binaries : +-- + +## --- Config : --- ## +Edit the config file : /path/*.conf + +-- + +## --- XML HELP PART --- ## +Copy the following images in ~/static/images/metabolomics : +-- + +## --- DATASETS --- ## +-- + +## --- ??? COMMENTS ??? --- ## +-- \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.md Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,4 @@ + +# BiH4BloodExposome + +MS Blood Exposome Annotation package with BloodExposome database. \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/_template.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,1 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/bih4bloodexposome.pl Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,205 @@ +#!c:\Perl\bin\perl.exe -w + +=head1 NAME + +bih4bloodexposome.pl - Utility to detect potential contaminants in your peak list based on BloodExposome database + +=head1 USAGE + + +=head1 SYNOPSIS + +=head1 DESCRIPTION + +=over 4 + +=item B<function01> + +=item B<function02> + +=back + +=head1 AUTHOR + +Prenom Nom E<lt>franck.giacomoni@inrae.frE<gt> + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc bih4bloodexposome.pl + +=head1 LICENSE + +This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself. + +=head1 VERSION + +version 0.1.0 : 2020/01/21 + +version 2 : ?? + +=cut +#============================================================================= +# Included modules and versions +#============================================================================= +## Perl modules +use strict ; +use warnings ; +use diagnostics ; +use Carp qw (cluck croak carp) ; + +use Data::Dumper ; +use Getopt::Long ; +use File::Basename ; +use FindBin ; ## Allows you to locate the directory of original perl script + +## Specific Perl Modules (PFEM) +use lib $FindBin::Bin ; +my $binPath = $FindBin::Bin ; + +## Dedicate Perl Modules (Home made...) +use Metabolomics::Fragment::Annotation qw( :all ) ; +use Metabolomics::Banks qw( :all ) ; +use Metabolomics::Banks::BloodExposome qw( :all ) ; +use Metabolomics::Utils qw( :all ) ; + +## Initialized values +my $ProgramName = basename($0) ; +my $OptionHelp = undef ; +my $VERBOSE = undef ; + +my ($inputFile, $mzCol, $asHeader, $ppmError, $mode ) = (undef, undef, undef, undef, undef, undef, undef ) ; +my ($outputTabular, $outputXls, $outputHTML, $outputFull) = (undef, undef, undef, undef) ; + +my $QueryMode = undef ; # depending of the input data the query mode can be ION|NEUTRAL + +#============================================================================= +# Manage EXCEPTIONS +#============================================================================= +&GetOptions ( "h|help" => \$OptionHelp, # HELP + "v|verbose=i" => \$VERBOSE, # Level of verbose (0 to 2) + "i|input=s" => \$inputFile, # Input file containing a peak list (mz) + "mzCol=i" => \$mzCol, # Column in CSV file for MZ + "header=i" => \$asHeader, # CSV file as header (1=true, 0=false) + "ppmError=f" => \$ppmError, # ppm error + "m|mode=s" => \$mode, # indicate the ionisation mode (POS|NEG|NEUTRAL) + "outputTab=s" => \$outputTabular, # output file in tabular format + "outputXls=s" => \$outputXls, # output file in Xls format + "outputHtml=s" => \$outputHTML, # output file in html format + "outputFull=s" => \$outputFull, # output file in full format + + ) ; + +## if you put the option -help or -h function help is started +if ( defined($OptionHelp) ){ &help ; } + +#============================================================================= +# MAIN SCRIPT +#============================================================================= + +if ($VERBOSE == 3) { + print "The $ProgramName program is launched as:\n"; + print "./$ProgramName " ; + print "--h " if (defined $OptionHelp) ; + print "--input $inputFile " if (defined $inputFile) ; + print "--mzCol $mzCol " if (defined $mzCol) ; + print "--header $asHeader " if (defined $asHeader) ; + print "--ppmError $ppmError " if (defined $ppmError) ; + print "--mode $mode " if (defined $mode) ; +# print "--outputXls $outputXls " if (defined $outputXls) ; + print "--outputTab $outputTabular " if (defined $outputTabular) ; +# print "--outputHtml $outputHTML " if (defined $outputHTML) ; + print "--outputFull $outputFull " if (defined $outputFull) ; + print "with verbose $VERBOSE" ; + print "\n" ; +} + +## Get conf +my ( $oCONF, $oTEMPLATE) = ( undef, undef ) ; +foreach my $conf ( <$binPath/*.cfg> ) { $oCONF = Metabolomics::Utils->utilsAsConf($conf) ; } + +foreach my $template ( <$binPath/_template.tabular> ) { $oTEMPLATE = $template ; } + +#print Dumper $oCONF ; + + +if ( ( defined $inputFile ) and ( $inputFile ne "" ) and ( -e $inputFile ) ) { + + # create a empty bank object + my $oBank = Metabolomics::Banks::BloodExposome->new() ; + + # get contaminants bank + my ($validedMode, $totalEntryNum) = (undef, 0, 0) ; + + $oBank->getMetabolitesFromSource() ; + + if ( ( defined $mode ) and ( ( $mode eq 'POSITIVE' ) | ( $mode eq 'NEGATIVE' ) | ( $mode eq 'NEUTRAL' ) ) ) { + $validedMode = $mode ; + } + else { + croak "[ERROR] Your ionisation mode is not defined or is different to POSITIVE or NEGATIVE\n" + } + + # build the query object + $totalEntryNum = $oBank->buildTheoPeakBankFromEntries($validedMode) ; + + # get experimental masses + if ( (defined $mzCol) and (defined $asHeader) ) { + $oBank->parsingMsFragments($inputFile, $asHeader, $mzCol) ; + } + + ## Analysis : + my $oAnalysis = Metabolomics::Fragment::Annotation->new($oBank) ; + +# print Dumper $oAnalysis ; + + # Compare peaklists: + $oAnalysis->compareExpMzToTheoMzList('PPM', $ppmError) ; + +# print Dumper $oBank ; + + + + # complete initial input tabular file + if ( (defined $outputFull) and (defined $inputFile) ) { + my $tabularfile = $oAnalysis->writeFullTabularWithPeakBankObject($inputFile, $oTEMPLATE, $outputFull) + } + # write a simple tabular output + if ( (defined $outputTabular) and (defined $inputFile) ) { + my $tabularfile = $oAnalysis->writeTabularWithPeakBankObject($oTEMPLATE, $outputTabular) ; + } +} +else { + croak "Input file is not defined or is not exist.\n" ; +} + + + + + +#==================================================================================== +# Help subroutine called with -h option +# number of arguments : 0 +# Argument(s) : +# Return : 1 +#==================================================================================== +sub help { + + +print STDERR <<EOF ; +### $ProgramName ### +# +# AUTHOR: Franck Giacomoni +# VERSION: 1.0 +# CREATED: 2019/08/21 +# LAST MODIF: +# PURPOSE: This program annotates any known or hypothetical metabolites (peak matching) from ms analysis with BloodExposome database +# USAGE: $ProgramName or $ProgramName --input *.tabular --mzCol INT --header INT --ppmError 5 --mode POSITIVE|NEGATIVE|NEUTRAL --outputTab outTab.tabular --outputFull outFull.tabular --verbose 3 +EOF +exit(1) ; +} + +## END of script - F Giacomoni + +__END__ \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/bih4bloodexposome.xml Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,183 @@ +<tool id="bih4bloodexposome" name="BiH4BloodExposome" version="0.1.2"> + <description> + : Utility to detect potential metabolites known or suspected to be part of blood exposome in your peak list. + </description> + <requirements> + <requirement type="package" version="0.6.3">perl-metabolomics-fragment-annotation</requirement> + </requirements> + <stdio> + <exit_code range="1" level="fatal" /> + </stdio> + + <command><![CDATA[ + perl $__tool_directory__/bih4bloodexposome.pl + -input $variableMetadata_in + -mzCol $colmass + + #if str($has_header.header_choice) == "YES": + -header "${has_header.header}" + #end if + + -ppmError $ppm_error + -mode $mode + -outputTab $outputTab + -outputFull $outFull + -verbose $verbose + ]]></command> + <inputs> + <param name="variableMetadata_in" type="data" label="Input file containing a list of mzs (format: tabular)" help="Generally variable metadata file" format="tabular" /> + + <conditional name="has_header"> + <param name="header_choice" type="boolean" checked="true" truevalue="YES" falsevalue="NO" label="Do you have a header?" help="if 'YES' is selected then enter your number of header lines" /> + <when value="YES"> + <param name="header" type="integer" label="Number of header lines" value="1" min="1" max="10" help="number of lines not containing masses"/> + </when> + <when value="NO"/> + </conditional> + + <param name="colmass" label="Column of masses (MZ)" type="data_column" data_ref="variableMetadata_in" accept_default="true" /> + + <param name="verbose" type="select" label="Verbose level" display="radio" help=""> + <option value="1" selected="true">Low</option> + <option value="3" >High</option> + </param> + + + <param name="ppm_error" label="Tolerance in ppm used during annotation step" type="float" value="5" min="0" max="300000" help="Default value is 5 ppm"/> + + <param name="mode" label="Molecular Species " type="select" display="radio" help=""> + <option value="POSITIVE">Positif Mode</option> + <option value="NEGATIVE">Negatif Mode</option> + <option value="NEUTRAL">Neutral Mass</option> + </param> + + </inputs> + <outputs> + <data name="outFull" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4BLOODEXPOSOME_Full.tabular" /> + <data name="outputTab" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4BLOODEXPOSOME.tabular" /> + </outputs> + <tests> + <!--test 01 : short input id, mz and rt data --> + <test> + <param name="variableMetadata_in" value="in_test01_pos.tabular"/> + <param name="header_choice" value="YES"/> + <param name="header" value="1"/> + <param name="colmass" value="2"/> + <param name="ppm_error" value="5"/> + <param name="mode" value="POSITIVE"/> + <param name="verbose" value="3"/> + <output name="outFull" file="outFull_test01.tabular"/> + <output name="outputTab" file="outTab_test01.tabular"/> + </test> + </tests> + <help><![CDATA[ + +.. class:: infomark + +**Authors** + | Franck Giacomoni - FLAME ; PFEM ; INRAE ; MetaboHUB (for original version and development of this Perl script and for xml interface and Perl wrapper) - based on the Perl CPAN package Metabolomics::Fragmentation::Annotation + +--------------------------------------------------- + + +====================== +bih4BloodExposome +====================== + +----------- +Description +----------- + + | detection of potential metabolites in your peak list based on BloodExposome database + + +Keywords +======== + +blood, metabolite, exposome + + +----------- +Input files +----------- + + ++--------------------------------+-----------+ +| Parameter : num + label | Format | ++================================+===========+ +| 1 : File with a list of masses | tabular | ++--------------------------------+-----------+ + +File of masses (Generally variable metadata file) must have at least the following column : + | Masses : column with all the masses in the tabular input file + | + + +---------- +Parameters +---------- + +File of masses + | see "Input files" section above + | Tabular file format, Generally variable metadata file + | + +Do you have a header + | YES (default) : parameter **Number of header lines** is visible + | NO : all lines are considered to contain masses + | + +If 'have a header'='YES' + +Number of header lines + | Number of lines not containing masses values, these lines will be ignored + | + +In all header cases : + +Column of Masses + | Specify the column number for the mz in the tabular input file + | + + +In all cases : + +PPM error + | Specify a delta (in ppm) to apply on annotating mass - This value is a float. + | + + +------------ +Output files +------------ + +Two types of files (if you manually enter the masses both files are mingled): + | BIH4BLOODEXPOSOME_(input.name)_FULL.tabular : for linking with others modules. + | BIH4BLOODEXPOSOME_(input.name).tabular : an excel-like output will be available. + | + + +--------------------------------------------------- + +--------------- +Working example +--------------- + + +.. class:: warningmark + +Refer to the corresponding W4M HowTo section: http://workflow4metabolomics.org/howto + | Format Data For Postprocessing + | Perform LCMS Annotations + +.. class:: warningmark + +And their "W4M courses 2019": + | Using Galaxy4Metabolomics - W4M table format for Galaxy + | Annotation Banks - Annotation + + ]]></help> + <citations> + <citation type="doi">10.1289/EHP4713</citation> + </citations> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/conf.cfg Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,6 @@ +## Conf file for bih4bloodexposome.pl script +# +## Version the script +VERSION=0.1.0.0 +# +## ARGVT \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/in_test01_pos.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,106 @@ +namecustom mz rt +M163.06T0.91_1 163.0600211 0.912616991 +M203.0526T0.91 203.0525999 0.911566282 +M441.0748T0.92 441.0747851 0.916097247 +M442.0783T0.92 442.0782549 0.916186495 +M55.0175T0.92 55.01752528 0.91666581 +M261.1445T7.64 261.1445305 7.641431623 +M499.0334T0.92 499.0334405 0.917392648 +M261.0113T0.92 261.0112717 0.916542478 +M223.0925T0.93 223.0924754 0.933717413 +M130.0862T1.19 130.0862383 1.188770749 +M351.1263T1 351.1263073 1.004764876 +M295.129T7.97 295.1289569 7.969298229 +M247.1288T6.16 247.1288408 6.164260224 +M501.0308T0.92 501.0308336 0.917928386 +M286.132T14.67 286.1320163 14.67302735 +M520.3397T14.67 520.3397216 14.67197174 +M118.0863T1.19 118.0862558 1.189372545 +M187.0577T1 187.0576896 1.004685352 +M132.1018T2.21 132.1018003 2.205312814 +M558.2954T14.67 558.2953679 14.67181976 +M263.0085T0.92 263.0085388 0.91659379 +M540.3166T14.67_2 540.3165587 14.6715756 +M232.1544T7.19 232.1543851 7.186558325 +M546.7962T14.67_1 546.7961664 14.66986086 +M357.2789T14.73 357.2788908 14.72633365 +M508.3776T17.1 508.3776335 17.09772877 +M302.6499T15.91 302.6499465 15.90538798 +M663.2685T9.4 663.2685122 9.403765695 +M682.242T9.41 682.2420345 9.405045319 +M467.8124T9.41 467.8124249 9.408233843 +M646.7104T9.72 646.7104123 9.723775829 +M657.6995T9.73_1 657.6994811 9.728430954 +M76.0391T1.2 76.03912315 1.202980924 +M690.2267T9.4 690.2267099 9.401721384 +M665.1818T9.73 665.1818291 9.726980925 +M638.7257T9.73_1 638.7257377 9.726128849 +M120.0655T0.9 120.0654827 0.898810452 +M282.6517T15.89 282.651664 15.88516814 +M541.3295T15.55 541.3294815 15.55423805 +M619.7523T9.73_1 619.7522549 9.725702763 +M277.1223T0.99 277.1222795 0.994139884 +M480.3449T15.59 480.3448707 15.5859208 +M118.0862T0.92 118.0862318 0.916688114 +M132.1018T2.52 132.101802 2.515621998 +M482.3605T15.52 482.3604772 15.51560582 +M281.6627T16.66_1 281.6627059 16.65766751 +M205.0573T0.91 205.0573067 0.913112018 +M276.9852T0.92 276.9851713 0.915792625 +M520.3398T14.88 520.3397934 14.8779262 +M323.0026T0.95 323.0025784 0.950513735 +M337.1121T9.27 337.1120525 9.268822682 +M438.8017T9.73_1 438.8017061 9.733084287 +M486.191T9.25 486.1910499 9.254694618 +M558.9894T0.92 558.9893584 0.916720651 +M548.8119T15.55_1 548.8119189 15.55415357 +M506.3607T15.94 506.3606561 15.94271835 +M565.2258T9.1 565.225847 9.097821323 +M72.0805T1.19 72.080525 1.194320605 +M321.6673T16.66_1 321.6673244 16.66299159 +M505.1644T9.26 505.1644212 9.260182382 +M210.0437T8.27 210.0437419 8.266156055 +M390.1359T9.11_2 390.1358901 9.113768325 +M137.5972T1.03 137.5971647 1.033860322 +M225.987T0.72 225.9869922 0.719940404 +M310.1615T16.66_2 310.1615467 16.65966195 +M570.3554T14.98 570.3553711 14.98019772 +M152.0366T0.73 152.0366063 0.725451016 +M542.3328T15.55_2 542.3327789 15.55478817 +M116.0706T0.98 116.0705554 0.9848725 +M105.0039T0.73_1 105.0038616 0.73215505 +M128.0195T0.73_2 128.0194748 0.729305706 +M110.0085T0.73_2 110.0085433 0.728925333 +M522.3554T15.56 522.3554426 15.5630593 +M524.3711T16.66 524.371144 16.65514946 +M556.9921T0.92 556.9920524 0.916955588 +M310.2015T10.61 310.2014857 10.61435039 +M170.0661T0.72_2 170.066114 0.724315422 +M290.6683T16.66_2 290.6682628 16.6615692 +M313.1603T16.66_2 313.1603103 16.66008074 +M62.5241T0.73_1 62.5241145 0.73232796 +M267.0427T8.26 267.0427295 8.26229812 +M389.8019T9.11_1 389.8019187 9.112956985 +M553.8318T16.66_1 553.8317957 16.66084814 +M568.3397T14.65 568.3396938 14.65477094 +M551.8313T16.66_1 551.8313241 16.66042173 +M62.0235T0.73_3 62.02349536 0.731972496 +M268.1544T7.98 268.1544071 7.982259846 +M82.0137T0.73_2 82.01370683 0.731192004 +M66.0185T0.73 66.01854141 0.73167329 +M291.1409T15.55_2 291.140918 15.55435739 +M429.1696T9.35 429.1696046 9.352239803 +M290.1431T15.56_2 290.1431152 15.55509376 +M290.6396T15.55_1 290.6396364 15.55471556 +M228.9558T0.82 228.9558107 0.817588977 +M550.8282T16.66_1 550.8281876 16.66001451 +M311.6638T16.66_1 311.6638456 16.65968704 +M102.5529T0.73_1 102.5529262 0.727739191 +M330.2463T13.4 330.2462958 13.39950997 +M55.0539T1.19 55.05392711 1.192797342 +M224.9902T0.72 224.9902413 0.721571604 +M504.3085T15.12 504.3085371 15.1162676 +M73.5315T0.73_1 73.53153592 0.72986669 +M552.3317T16.66_2 552.3316931 16.66077074 +M311.1625T16.37 311.1625016 16.37256941 +M320.168T16.66 320.1680163 16.66220714 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/in_test02_pos.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,1668 @@ +VAR mz mzmin mzmax rt rtmin rtmax npeaks Bio Blanc X20160802_Ech1xnist_pos_18 X20160802_Ech2xnist_pos_20 X20160802_Ech3xnist_pos_19 X20160802_QC.EI_pos_17 X20160802_QC.EI_pos_21 X20160802_QC.EI.dil.1_pos_13 X20160802_QC.EI.dil.1_pos_14 X20160802_QC.EI.dil.1_pos_15 X20160802_QC.EI.dil.2_pos_10 X20160802_QC.EI.dil.2_pos_11 X20160802_QC.EI.dil.2_pos_12 X20160802_QC.EI.dil.4_pos_7 X20160802_QC.EI.dil.4_pos_8 X20160802_QC.EI.dil.4_pos_9 X20160802_QC.EI.dil.8_pos_4 X20160802_QC.EI.dil.8_pos_5 X20160802_QC.EI.dil.8_pos_6 X20160802_Blanc_pos_1 X20160802_Blanc_pos_2 X20160802_Blanc_pos_23 X20160802_Blanc.EI_pos_16 X20160802_Blanc.EI_pos_22 X20160802_Blanc.EI_pos_3 +VAR_1 85.02824868 85.02812056 85.02834255 60.55622129 60.10856325 60.63834513 19 17 0 1030119.271 940467.9796 790004.0272 934897.5621 947597.8053 931172.0304 878044.6734 970543.5699 489843.0727 514941.5292 487663.2933 251849.9638 248194.9457 267660.5099 142883.0165 127127.5187 122060.7061 5013.397107 3573.418541 4137.02434 901.4859458 964.769447 1920.914465 +VAR_3 86.06000081 86.05996808 86.06002745 81.99327557 81.79189593 82.76919047 9 9 0 384931.8182 356782.0855 341385.5795 381370.5376 362101.3026 338433.4251 326045.8483 328884.3226 216403.095 136483.8536 227081.9985 150913.0147 158834.5488 168464.9485 109040.3465 103152.4302 111963.9508 69901.95364 82200.81962 62853.39205 61856.98986 53115.68993 71857.62375 +VAR_5 86.09638359 86.09635642 86.09640705 80.30741419 80.02595345 80.78460356 17 17 0 15334047.43 13426986.91 11304842.3 13221991.29 13439443.73 13490570.26 13451890.07 13426417.66 6976948.246 6893528.282 6732783.827 3419040.811 3463371.814 3422912.202 1688443.278 1663605.257 1698440.43 16289.4166 12706.17699 12690.25752 8498.27405 5963.797534 1683.982051 +VAR_7 87.09970682 87.09966188 87.09975297 80.40560963 80.02595345 83.05253367 18 17 0 1051009.723 960616.5878 727763.2381 979552.3766 955353.8236 929549.6028 938444.7497 938574.5566 480880.2065 464619.0252 447176.2101 219071.4383 222166.6971 215816.2984 103321.2286 97050.33129 88162.2024 0 0 0 0 440.9795109 0 +VAR_13 90.97651768 90.97635914 90.97662343 45.00889749 44.88142524 45.16785076 17 17 0 5987822.67 6431121.309 6192741.114 6298256.028 5954451.485 6203768.854 6540152.793 6248776.236 5844185.95 6111660.562 6167698.051 5423606.783 5353239.645 5254270.691 4461016.444 4310434.318 3991122.432 9917.921317 9710.242323 12188.24966 0 760.4593787 6426.410963 +VAR_14 91.05411975 91.05405236 91.05419001 254.6362915 254.0811791 254.9388284 15 15 0 896416.2592 861828.3736 607057.375 738229.017 802076.0195 775114.1476 784751.091 734599.206 393141.1208 450755.7106 427897.8866 241912.0746 222541.9915 294910.0738 216207.9057 211991.0636 138643.7502 126466.3082 137780.1758 95643.63076 111442.627 103347.2132 136469.0711 +VAR_15 91.0541234 91.05408667 91.05417279 126.2712486 125.2480072 127.5040325 14 14 0 778150.3696 700377.216 585800.2735 706971.8245 669245.3205 686570.0115 735881.1096 724398.4054 364775.1995 379783.8691 352486.9225 206265.3292 209753.0517 220623.9969 175889.7628 168240.2042 184553.3921 110444.2966 110981.0084 79141.1006 99009.72798 95016.79602 121745.4352 +VAR_16 91.05414565 91.05411214 91.05419901 70.09723308 69.81107986 70.4203558 17 17 0 2070693.9 1743497.562 1572237.087 1842602.737 1757877.994 1745851.894 1767906.963 1734589.033 963770.1718 1086716.551 1016691.475 540328.0033 530433.0416 568747.0032 299931.1429 367456.7633 313702.92 127582.6072 143358.2488 97553.91503 139959.6542 126046.192 153181.3162 +VAR_19 92.05750084 92.05740534 92.05757848 69.88651932 69.81107986 70.32514049 12 12 0 145687.8955 122421.2797 97039.75509 128960.5181 120956.7346 133328.235 127493.5068 114153.9401 58022.39216 64849.42571 70183.41488 29849.0395 33282.89034 30175.28192 15292.60601 23721.30227 16376.98634 0 0 979.9013818 839.7008002 0 0 +VAR_22 93.04464898 93.04459766 93.04468872 64.09930366 63.3960997 64.42730107 18 17 1 158616.0267 176628.7668 385332.072 249001.7896 245543.0744 251933.5909 269586.8638 255695.2624 131688.4101 140531.4523 176254.7192 89490.71891 100141.0088 88925.19212 69379.45334 62819.92443 50961.08218 52537.75476 55227.69568 57784.9373 26098.39721 39291.23067 21572.0481 +VAR_23 93.0698056 93.06977761 93.06982624 126.3585223 125.2480072 127.5040325 14 14 0 287727.4948 209747.301 198279.5794 212350.0995 235992.8711 221567.4449 249872.1422 256383.0954 110332.3639 135606.9855 117142.4826 80012.55675 75435.30509 78071.70469 73402.46525 63604.63703 64746.83998 46694.01717 57042.06278 36912.68863 33554.96538 46298.47228 53346.23049 +VAR_24 95.04905378 95.04893566 95.04916593 69.93004223 69.66849878 70.64491052 17 17 0 541290.6082 462216.7142 426821.0622 501696.5731 472545.3377 466498.6828 569020.822 504823.2757 268486.0634 263593.3832 264477.1481 166290.0374 157935.0043 178920.37 95938.57561 86450.09265 112123.8542 57599.93472 72020.0123 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14101.6049473483 1.03950943773381 13565.6343612335 2234.97680904743 0.164752841594664 0.158490953149819 +M485T795 M485.1664T13.24 485.16635851411 485.164077023112 485.167550185504 13.2435 13.1742450086352 13.3282283419685 393 392 0 1 2 98 0 41538.1035242291 Inf 0 0 0 0 0.881419883513766 0.158972921785606 1 41538.1035242291 36612.5103697087 0.881419883513766 41538.1035242291 6603.43368267967 0.158972921785606 0.180360035845644 +M485T804 M485.1664T13.4 485.166425140339 485.163988033366 485.168532302269 13.3972833333333 13.3462589332316 13.63715 507 351 0 2 4 96 0 11827.0022026432 Inf 0 0 0 0 1.03270974529234 0.261131559700876 1 11827.0022026432 12213.8604322635 1.03270974529234 11827.0022026432 3088.40353176191 0.261131559700876 0.252860555341187 +M525T851 M525.2705T14.18 525.270454224917 525.267416790015 525.271926474663 14.1848333333333 14.1323616753019 14.2354666666667 439 439 0 1 2 98 0 13611.0859030837 Inf 0 0 0 0 1.0821239676708 0.159321401590248 1 13611.0859030837 14728.882281753 1.0821239676708 13611.0859030837 2168.53728324456 0.159321401590248 0.147230267834448 +M526T1184 M526.2479T19.73 526.247886282214 526.245015958967 526.250944781289 19.7271666666667 19.5068833333333 19.84945 432 422 0 0 0 100 0 3362.41850220264 Inf 0 0 0 0 1.08268791385615 0.118141122014366 1 3362.41850220264 3640.44987366111 1.08268791385615 3362.41850220264 397.239894532083 0.118141122014366 0.109118353038216 +M527T508 M527.2147T8.47 527.214669086077 527.212304793822 527.217269536904 8.46889166666667 8.3509227088414 8.76018333333333 438 433 0 0 0 100 0 18176.5220264317 Inf 0 0 0 0 0.993151765687048 0.0608386016387031 1 18176.5220264317 18052.0449446002 0.993151765687048 18176.5220264317 1105.83418274319 0.0608386016387031 0.0612581115400987 +M528T648 M528.0208T10.8 528.02083307469 528.018138918257 528.022229910864 10.7968833333333 10.7284666666667 11.0197666666667 279 275 0 2 4 96 0 2211.45814977974 Inf 0 0 1 0 1.03216824934064 0.275363895422751 1 2046.49250262728 2112.32458372555 1.03216824934064 2215.90317148435 610.179729179559 0.275363895422751 0.266781985978213 +M528T508 M528.2178T8.47 528.21780558257 528.216164583762 528.221524049409 8.468025 8.3509227088414 8.7252 404 400 0 0 0 100 0 5433.38766519824 Inf 0 0 0 0 1.01294762159099 0.0858896954792538 1 5433.38766519824 5503.73711264437 1.01294762159099 5433.38766519824 466.67201198461 0.0858896954792538 0.0847918427848727 +M528T1308 M528.2635T21.79 528.263516655274 528.259457858185 528.26524712255 21.7942133052719 21.7120166666667 22.2077666666667 438 432 0 1 2 98 0 10006.8325991189 Inf 0 0 0 0 1.07990461335397 0.194231858409978 1 10006.8325991189 10806.4246888494 1.07990461335397 10006.8325991189 1943.64569252442 0.194231858409978 0.17986019876953 +M539T841 M539.2497T14.01 539.249704833549 539.246704878734 539.250965044909 14.0117083333333 13.9441450086352 14.2013333333333 440 432 0 0 0 100 0 111174.317180617 Inf 0 1 0 0 0.792480262065131 0.0749274651473984 1 115760.916652513 91738.2415656829 0.792480262065131 111069.766048395 8322.17602452085 0.0749274651473984 0.0945480521522951 +M541T824 M541.2653T13.74 541.265340181727 541.262598396606 541.266677688935 13.7381166666667 13.6027766029377 13.7568 557 434 0 0 0 100 0 86021 Inf 0 0 0 0 0.941002522159995 0.0684516515502331 1 86021 80945.9779587249 0.941002522159995 86021 5888.2795180026 0.0684516515502331 0.0727433242082156 +M542T824 M542.2688T13.74 542.268754418979 542.265802195411 542.270470223424 13.7383166666667 13.6182333333333 13.7565 436 372 0 0 0 100 0 24280.640969163 Inf 0 0 0 0 1.04757931820445 0.0737816058993656 1 24280.640969163 25435.8973120427 1.04757931820445 24280.640969163 1791.46468297078 0.0737816058993656 0.070430567516193 +M545T779 M545.0607T12.99 545.060726066373 545.057988354302 545.062808882584 12.9858 12.9359762774377 13.0373666666667 279 279 0 3 6 94 0 5628.55286343612 Inf 0 0 0 0 1.88590495128868 0.266431663671691 1 5628.55286343612 10614.9157137443 1.88590495128868 5628.55286343612 1499.62470346935 0.266431663671691 0.141275234199705 +M549T508 M549.1966T8.47 549.196578370134 549.194609696492 549.198992281771 8.468475 8.3336 8.65851666666667 430 423 0 0 0 100 0 3055.55947136564 Inf 1 0 1 1 0.51154234405948 0.0612190278200437 1 3046.63935114673 1558.48503518945 0.51154234405948 3053.2550567042 186.917306258064 0.0612190278200437 0.119675386663446 +M589T427 M589.0789T7.12 589.078922595953 589.077237536806 589.081215283794 7.116475 6.99778333333333 7.391 414 406 0 1 2 98 0 3541.75991189427 Inf 1 1 1 1 0.641058946176718 0.173421108913947 1 3757.7356852892 2408.93007842215 0.641058946176718 3525.09408317299 611.325724929853 0.173421108913947 0.270522874609631 +M597T848 M597.0355T14.13 597.035458390502 597.032199718751 597.037373887769 14.131675 13.9101166666667 14.2874833333333 306 292 0 1 2 98 0 1803.56167400881 Inf 1 1 1 1 1.0086359197998 0.183661315560128 1 1540.20590950059 1553.50700421021 1.0086359197998 1806.01555904545 331.695193496347 0.183661315560128 0.182088811190248 +M620T848 M620.1114T14.13 620.11139614437 620.107847155817 620.11395716599 14.1313833333333 13.9101166666667 14.2703666666667 303 282 0 2 4 96 0 1773.85462555066 Inf 1 1 1 1 1.08588450569221 0.260058900537612 1 1564.00011717114 1698.32349413694 1.08588450569221 1779.18600431567 462.69315613424 0.260058900537612 0.239490387029543 +M632T48 M632.2043T0.81 632.204277707095 632.201522120288 632.20679538411 0.805841666666667 0.617716666666667 0.891789375508069 426 419 0 0 0 100 0 4752.77092511013 Inf 0 0 0 0 0.824210316126959 0.084483210089128 1 4752.77092511013 3917.28282666404 0.824210316126959 4752.77092511013 401.529344571579 0.084483210089128 0.102502005175235 +M673T58 M673.2308T0.96 673.230782174437 673.22806226468 673.234389373999 0.9599 0.754975599898232 1.04541666666667 539 431 0 0 0 100 0 3614.26872246696 Inf 0 1 0 0 0.634168416277549 0.0933177917127732 1 3506.07207336133 2223.4401741185 0.634168416277549 3615.11878313412 337.354901621444 0.0933177917127732 0.147149856911089
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test01.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,106 @@ +namecustom mz rt _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +M163.06T0.91_1 163.0600211 0.912616991 163.0600211 0 163.060 617-57-2 NA NA NA NA +M203.0526T0.91 203.0525999 0.911566282 203.0525999 4.9 203.052 2-Naphthylthiolacetate NA NA NA NA +M441.0748T0.92 441.0747851 0.916097247 441.0747851 0 0 NA NA NA NA NA +M442.0783T0.92 442.0782549 0.916186495 442.0782549 0 0 NA NA NA NA NA +M55.0175T0.92 55.01752528 0.91666581 55.01752528 0 0 NA NA NA NA NA +M261.1445T7.64 261.1445305 7.641431623 261.1445305 3.8 261.144 Leu-Glu NA NA NA NA +M499.0334T0.92 499.0334405 0.917392648 499.0334405 0 0 NA NA NA NA NA +M261.0113T0.92 261.0112717 0.916542478 261.0112717 0 0 NA NA NA NA NA +M223.0925T0.93 223.0924754 0.933717413 223.0924754 0 223.092 "l-glutamic acid glycine" NA NA NA NA +M130.0862T1.19 130.0862383 1.188770749 130.0862383 0 130.086 cycloleucine NA NA NA NA +M351.1263T1 351.1263073 1.004764876 351.1263073 0 351.126 "Estrone sulfate" NA NA NA NA +M295.129T7.97 295.1289569 7.969298229 295.1289569 0 295.129 aspartame NA NA NA NA +M247.1288T6.16 247.1288408 6.164260224 247.1288408 0 247.129 Ile-Asp NA NA NA NA +M501.0308T0.92 501.0308336 0.917928386 501.0308336 0 0 NA NA NA NA NA +M286.132T14.67 286.1320163 14.67302735 286.1320163 0 0 NA NA NA NA NA +M520.3397T14.67 520.3397216 14.67197174 520.3397216 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA +M118.0863T1.19 118.0862558 1.189372545 118.0862558 0 118.086 L-valine NA NA NA NA +M187.0577T1 187.0576896 1.004685352 187.0576896 0 0 NA NA NA NA NA +M132.1018T2.21 132.1018003 2.205312814 132.1018003 0 132.102 L-leucine NA NA NA NA +M558.2954T14.67 558.2953679 14.67181976 558.2953679 1.8 558.296 PD-140723 NA NA NA NA +M263.0085T0.92 263.0085388 0.91659379 263.0085388 0 263.009 O-Mustard NA NA NA NA +M540.3166T14.67_2 540.3165587 14.6715756 540.3165587 0 0 NA NA NA NA NA +M232.1544T7.19 232.1543851 7.186558325 232.1543851 0 232.154 O-Butanoylcarnitine NA NA NA NA +M546.7962T14.67_1 546.7961664 14.66986086 546.7961664 0 0 NA NA NA NA NA +M357.2789T14.73 357.2788908 14.72633365 357.2788908 0 357.279 "6,9,12,15,18,21-Tetracosahexaenoic acid" NA NA NA NA +M508.3776T17.1 508.3776335 17.09772877 508.3776335 3.9 508.376 PC(O-18:1(11Z)/0:0) NA NA NA NA +M302.6499T15.91 302.6499465 15.90538798 302.6499465 0 0 NA NA NA NA NA +M663.2685T9.4 663.2685122 9.403765695 663.2685122 0 0 NA NA NA NA NA +M682.242T9.41 682.2420345 9.405045319 682.2420345 0 0 NA NA NA NA NA +M467.8124T9.41 467.8124249 9.408233843 467.8124249 0 0 NA NA NA NA NA +M646.7104T9.72 646.7104123 9.723775829 646.7104123 0 0 NA NA NA NA NA +M657.6995T9.73_1 657.6994811 9.728430954 657.6994811 0 0 NA NA NA NA NA +M76.0391T1.2 76.03912315 1.202980924 76.03912315 0 76.039 glycine NA NA NA NA +M690.2267T9.4 690.2267099 9.401721384 690.2267099 0 0 NA NA NA NA NA +M665.1818T9.73 665.1818291 9.726980925 665.1818291 0 0 NA NA NA NA NA +M638.7257T9.73_1 638.7257377 9.726128849 638.7257377 0 0 NA NA NA NA NA +M120.0655T0.9 120.0654827 0.898810452 120.0654827 0 120.065 L-threonine NA NA NA NA +M282.6517T15.89 282.651664 15.88516814 282.651664 0 0 NA NA NA NA NA +M541.3295T15.55 541.3294815 15.55423805 541.3294815 5.5 541.332 Diaethiphenum NA NA NA NA +M619.7523T9.73_1 619.7522549 9.725702763 619.7522549 0 0 NA NA NA NA NA +M277.1223T0.99 277.1222795 0.994139884 277.1222795 3.6 277.123 Etintidine NA NA NA NA +M480.3449T15.59 480.3448707 15.5859208 480.3448707 0 480.345 PC(O-16:1(11Z)/0:0) NA NA NA NA +M118.0862T0.92 118.0862318 0.916688114 118.0862318 0 118.086 L-valine NA NA NA NA +M132.1018T2.52 132.101802 2.515621998 132.101802 0 132.102 L-leucine NA NA NA NA +M482.3605T15.52 482.3604772 15.51560582 482.3604772 0 482.360 1-hexadecyl-sn-glycero-3-phosphocholine NA NA NA NA +M281.6627T16.66_1 281.6627059 16.65766751 281.6627059 0 0 NA NA NA NA NA +M205.0573T0.91 205.0573067 0.913112018 205.0573067 0 0 NA NA NA NA NA +M276.9852T0.92 276.9851713 0.915792625 276.9851713 0 276.985 "3,5-Bis(trifluoromethyl)benzoyl chloride" NA NA NA NA +M520.3398T14.88 520.3397934 14.8779262 520.3397934 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA +M323.0026T0.95 323.0025784 0.950513735 323.0025784 0 0 NA NA NA NA NA +M337.1121T9.27 337.1120525 9.268822682 337.1120525 0 0 NA NA NA NA NA +M438.8017T9.73_1 438.8017061 9.733084287 438.8017061 0 0 NA NA NA NA NA +M486.191T9.25 486.1910499 9.254694618 486.1910499 0 0 NA NA NA NA NA +M558.9894T0.92 558.9893584 0.916720651 558.9893584 0 0 NA NA NA NA NA +M548.8119T15.55_1 548.8119189 15.55415357 548.8119189 0 0 NA NA NA NA NA +M506.3607T15.94 506.3606561 15.94271835 506.3606561 2.0 506.360 PC(P-18:1(9Z)/0:0) NA NA NA NA +M565.2258T9.1 565.225847 9.097821323 565.225847 0 0 NA NA NA NA NA +M72.0805T1.19 72.080525 1.194320605 72.080525 0 0 NA NA NA NA NA +M321.6673T16.66_1 321.6673244 16.66299159 321.6673244 0 0 NA NA NA NA NA +M505.1644T9.26 505.1644212 9.260182382 505.1644212 0 505.164 PM-10 NA NA NA NA +M210.0437T8.27 210.0437419 8.266156055 210.0437419 4.8 210.043 "cysteine lactate" NA NA NA NA +M390.1359T9.11_2 390.1358901 9.113768325 390.1358901 0 0 NA NA NA NA NA +M137.5972T1.03 137.5971647 1.033860322 137.5971647 0 0 NA NA NA NA NA +M225.987T0.72 225.9869922 0.719940404 225.9869922 4.4 225.986 3-Bromocinnamamide NA NA NA NA +M310.1615T16.66_2 310.1615467 16.65966195 310.1615467 0 310.162 Metixene NA NA NA NA +M570.3554T14.98 570.3553711 14.98019772 570.3553711 0 570.355 1-osbondoyl-glycero-3-phosphocholine NA NA NA NA +M152.0366T0.73 152.0366063 0.725451016 152.0366063 0 0 NA NA NA NA NA +M542.3328T15.55_2 542.3327789 15.55478817 542.3327789 0 0 NA NA NA NA NA +M116.0706T0.98 116.0705554 0.9848725 116.0705554 0 116.071 L-prolinium NA NA NA NA +M105.0039T0.73_1 105.0038616 0.73215505 105.0038616 0 0 NA NA NA NA NA +M128.0195T0.73_2 128.0194748 0.729305706 128.0194748 0 0 NA NA NA NA NA +M110.0085T0.73_2 110.0085433 0.728925333 110.0085433 0 0 NA NA NA NA NA +M522.3554T15.56 522.3554426 15.5630593 522.3554426 0 522.355 LysoPC(18:1(11Z)) NA NA NA NA +M524.3711T16.66 524.371144 16.65514946 524.371144 0 524.371 "Platelet activating factor" NA NA NA NA +M556.9921T0.92 556.9920524 0.916955588 556.9920524 0 0 NA NA NA NA NA +M310.2015T10.61 310.2014857 10.61435039 310.2014857 0 310.201 Metipranolol NA NA NA NA +M170.0661T0.72_2 170.066114 0.724315422 170.066114 0 0 NA NA NA NA NA +M290.6683T16.66_2 290.6682628 16.6615692 290.6682628 0 0 NA NA NA NA NA +M313.1603T16.66_2 313.1603103 16.66008074 313.1603103 0 0 NA NA NA NA NA +M62.5241T0.73_1 62.5241145 0.73232796 62.5241145 0 0 NA NA NA NA NA +M267.0427T8.26 267.0427295 8.26229812 267.0427295 0 0 NA NA NA NA NA +M389.8019T9.11_1 389.8019187 9.112956985 389.8019187 0 0 NA NA NA NA NA +M553.8318T16.66_1 553.8317957 16.66084814 553.8317957 0 0 NA NA NA NA NA +M568.3397T14.65 568.3396938 14.65477094 568.3396938 1.8 568.339 "lysoPC 22:6" NA NA NA NA +M551.8313T16.66_1 551.8313241 16.66042173 551.8313241 0 0 NA NA NA NA NA +M62.0235T0.73_3 62.02349536 0.731972496 62.02349536 0 0 NA NA NA NA NA +M268.1544T7.98 268.1544071 7.982259846 268.1544071 0 268.154 Diethofencarb NA NA NA NA +M82.0137T0.73_2 82.01370683 0.731192004 82.01370683 0 0 NA NA NA NA NA +M66.0185T0.73 66.01854141 0.73167329 66.01854141 0 0 NA NA NA NA NA +M291.1409T15.55_2 291.140918 15.55435739 291.140918 0 291.14 "Toluylene blue" NA NA NA NA +M429.1696T9.35 429.1696046 9.352239803 429.1696046 0 0 NA NA NA NA NA +M290.1431T15.56_2 290.1431152 15.55509376 290.1431152 3.4 290.142 Chloropyramine NA NA NA NA +M290.6396T15.55_1 290.6396364 15.55471556 290.6396364 0 0 NA NA NA NA NA +M228.9558T0.82 228.9558107 0.817588977 228.9558107 0 228.956 146847-76-9 NA NA NA NA +M550.8282T16.66_1 550.8281876 16.66001451 550.8281876 0 0 NA NA NA NA NA +M311.6638T16.66_1 311.6638456 16.65968704 311.6638456 0 0 NA NA NA NA NA +M102.5529T0.73_1 102.5529262 0.727739191 102.5529262 0 0 NA NA NA NA NA +M330.2463T13.4 330.2462958 13.39950997 330.2462958 0 0 NA NA NA NA NA +M55.0539T1.19 55.05392711 1.192797342 55.05392711 0 55.054 1,3-BUTADIENE NA NA NA NA +M224.9902T0.72 224.9902413 0.721571604 224.9902413 0 0 NA NA NA NA NA +M504.3085T15.12 504.3085371 15.1162676 504.3085371 2.0 504.308 LysoPE(0:0/20:3(11Z,14Z,17Z)) NA NA NA NA +M73.5315T0.73_1 73.53153592 0.72986669 73.53153592 0 0 NA NA NA NA NA +M552.3317T16.66_2 552.3316931 16.66077074 552.3316931 0 0 NA NA NA NA NA +M311.1625T16.37 311.1625016 16.37256941 311.1625016 3.2 311.164 Avobenzone NA NA NA NA +M320.168T16.66 320.1680163 16.66220714 320.1680163 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test02.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,1668 @@ +VAR mz mzmin mzmax rt rtmin rtmax npeaks Bio Blanc X20160802_Ech1xnist_pos_18 X20160802_Ech2xnist_pos_20 X20160802_Ech3xnist_pos_19 X20160802_QC.EI_pos_17 X20160802_QC.EI_pos_21 X20160802_QC.EI.dil.1_pos_13 X20160802_QC.EI.dil.1_pos_14 X20160802_QC.EI.dil.1_pos_15 X20160802_QC.EI.dil.2_pos_10 X20160802_QC.EI.dil.2_pos_11 X20160802_QC.EI.dil.2_pos_12 X20160802_QC.EI.dil.4_pos_7 X20160802_QC.EI.dil.4_pos_8 X20160802_QC.EI.dil.4_pos_9 X20160802_QC.EI.dil.8_pos_4 X20160802_QC.EI.dil.8_pos_5 X20160802_QC.EI.dil.8_pos_6 X20160802_Blanc_pos_1 X20160802_Blanc_pos_2 X20160802_Blanc_pos_23 X20160802_Blanc.EI_pos_16 X20160802_Blanc.EI_pos_22 X20160802_Blanc.EI_pos_3 _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +VAR_1 85.02824868 85.02812056 85.02834255 60.55622129 60.10856325 60.63834513 19 17 0 1030119.271 940467.9796 790004.0272 934897.5621 947597.8053 931172.0304 878044.6734 970543.5699 489843.0727 514941.5292 487663.2933 251849.9638 248194.9457 267660.5099 142883.0165 127127.5187 122060.7061 5013.397107 3573.418541 4137.02434 901.4859458 964.769447 1920.914465 85.02824868 0 85.028 Diketene NA NA NA NA +VAR_3 86.06000081 86.05996808 86.06002745 81.99327557 81.79189593 82.76919047 9 9 0 384931.8182 356782.0855 341385.5795 381370.5376 362101.3026 338433.4251 326045.8483 328884.3226 216403.095 136483.8536 227081.9985 150913.0147 158834.5488 168464.9485 109040.3465 103152.4302 111963.9508 69901.95364 82200.81962 62853.39205 61856.98986 53115.68993 71857.62375 86.06000081 0 86.060 "Propyl isocyanate" NA NA NA NA +VAR_5 86.09638359 86.09635642 86.09640705 80.30741419 80.02595345 80.78460356 17 17 0 15334047.43 13426986.91 11304842.3 13221991.29 13439443.73 13490570.26 13451890.07 13426417.66 6976948.246 6893528.282 6732783.827 3419040.811 3463371.814 3422912.202 1688443.278 1663605.257 1698440.43 16289.4166 12706.17699 12690.25752 8498.27405 5963.797534 1683.982051 86.09638359 0 86.096 1-METHYLPYRROLIDINE NA NA NA NA +VAR_7 87.09970682 87.09966188 87.09975297 80.40560963 80.02595345 83.05253367 18 17 0 1051009.723 960616.5878 727763.2381 979552.3766 955353.8236 929549.6028 938444.7497 938574.5566 480880.2065 464619.0252 447176.2101 219071.4383 222166.6971 215816.2984 103321.2286 97050.33129 88162.2024 0 0 0 0 440.9795109 0 87.09970682 0 0 NA NA NA NA NA +VAR_13 90.97651768 90.97635914 90.97662343 45.00889749 44.88142524 45.16785076 17 17 0 5987822.67 6431121.309 6192741.114 6298256.028 5954451.485 6203768.854 6540152.793 6248776.236 5844185.95 6111660.562 6167698.051 5423606.783 5353239.645 5254270.691 4461016.444 4310434.318 3991122.432 9917.921317 9710.242323 12188.24966 0 760.4593787 6426.410963 90.97651768 0 0 NA NA NA NA NA +VAR_14 91.05411975 91.05405236 91.05419001 254.6362915 254.0811791 254.9388284 15 15 0 896416.2592 861828.3736 607057.375 738229.017 802076.0195 775114.1476 784751.091 734599.206 393141.1208 450755.7106 427897.8866 241912.0746 222541.9915 294910.0738 216207.9057 211991.0636 138643.7502 126466.3082 137780.1758 95643.63076 111442.627 103347.2132 136469.0711 91.05411975 0 0 NA NA NA NA NA +VAR_15 91.0541234 91.05408667 91.05417279 126.2712486 125.2480072 127.5040325 14 14 0 778150.3696 700377.216 585800.2735 706971.8245 669245.3205 686570.0115 735881.1096 724398.4054 364775.1995 379783.8691 352486.9225 206265.3292 209753.0517 220623.9969 175889.7628 168240.2042 184553.3921 110444.2966 110981.0084 79141.1006 99009.72798 95016.79602 121745.4352 91.0541234 0 0 NA NA NA NA NA +VAR_16 91.05414565 91.05411214 91.05419901 70.09723308 69.81107986 70.4203558 17 17 0 2070693.9 1743497.562 1572237.087 1842602.737 1757877.994 1745851.894 1767906.963 1734589.033 963770.1718 1086716.551 1016691.475 540328.0033 530433.0416 568747.0032 299931.1429 367456.7633 313702.92 127582.6072 143358.2488 97553.91503 139959.6542 126046.192 153181.3162 91.05414565 0 0 NA NA NA NA NA +VAR_19 92.05750084 92.05740534 92.05757848 69.88651932 69.81107986 70.32514049 12 12 0 145687.8955 122421.2797 97039.75509 128960.5181 120956.7346 133328.235 127493.5068 114153.9401 58022.39216 64849.42571 70183.41488 29849.0395 33282.89034 30175.28192 15292.60601 23721.30227 16376.98634 0 0 979.9013818 839.7008002 0 0 92.05750084 0 0 NA NA NA NA NA +VAR_22 93.04464898 93.04459766 93.04468872 64.09930366 63.3960997 64.42730107 18 17 1 158616.0267 176628.7668 385332.072 249001.7896 245543.0744 251933.5909 269586.8638 255695.2624 131688.4101 140531.4523 176254.7192 89490.71891 100141.0088 88925.19212 69379.45334 62819.92443 50961.08218 52537.75476 55227.69568 57784.9373 26098.39721 39291.23067 21572.0481 93.04464898 0 0 NA NA NA NA NA +VAR_23 93.0698056 93.06977761 93.06982624 126.3585223 125.2480072 127.5040325 14 14 0 287727.4948 209747.301 198279.5794 212350.0995 235992.8711 221567.4449 249872.1422 256383.0954 110332.3639 135606.9855 117142.4826 80012.55675 75435.30509 78071.70469 73402.46525 63604.63703 64746.83998 46694.01717 57042.06278 36912.68863 33554.96538 46298.47228 53346.23049 93.0698056 0 93.070 toluene NA NA NA NA +VAR_24 95.04905378 95.04893566 95.04916593 69.93004223 69.66849878 70.64491052 17 17 0 541290.6082 462216.7142 426821.0622 501696.5731 472545.3377 466498.6828 569020.822 504823.2757 268486.0634 263593.3832 264477.1481 166290.0374 157935.0043 178920.37 95938.57561 86450.09265 112123.8542 57599.93472 72020.0123 50380.68407 57175.87839 59444.12864 55892.72344 95.04905378 0 95.049 phenol NA NA NA NA +VAR_25 95.04905446 95.04902353 95.04908092 126.3447022 124.6991713 127.5040325 13 13 0 437163.4936 390887.806 304748.3831 385466.7984 354292.1549 332690.483 337939.3787 386175.5372 199854.677 177145.2261 190283.7817 136338.4867 139912.1007 126197.9794 101053.0896 97999.80875 105315.089 59260.89848 64972.51936 50892.24151 51716.81713 52978.01288 72681.41032 95.04905446 0 95.049 phenol NA NA NA NA +VAR_27 96.92165507 96.92154964 96.92170175 46.61385545 46.48986639 46.75013254 16 16 0 2433505.436 2500518.991 2505547.305 2660530.118 2349129.418 2675669.4 2379668.974 2715987.269 1803100.765 1537154.035 1681783.736 912795.5827 812650.2245 856413.5308 543964.3463 524507.4724 574851.7776 9811.16257 11405.53941 8089.828272 5540.896282 6821.448325 5923.810786 96.92165507 0 0 NA NA NA NA NA +VAR_30 98.91909786 98.91871796 98.91921625 46.61662114 46.48986639 47.0931121 11 11 0 767805.2073 918126.9583 1055350.055 995672.3538 821788.2329 1042853.5 927824.7847 758735.0279 442091.0793 548231.9154 547611.6855 287012.6989 247159.3165 230436.7805 142637.2377 152511.8447 180738.457 0 0 0 0 0 682.2775826 98.91909786 0 0 NA NA NA NA NA +VAR_33 98.98406631 98.98397871 98.98410801 570.6804754 570.4879454 571.0763252 23 17 6 212825.7869 197903.0549 227424.4663 197660.4188 203600.452 212223.7593 246143.6114 202297.5947 165667.4766 184641.2733 139368.0166 105757.3517 142244.7433 142581.022 111071.6625 107330.8708 102254.6252 98809.35609 95213.4783 83477.12797 96858.394 118103.5264 79631.64735 98.98406631 0 98.984 "Phosphoric acid" NA NA NA NA +VAR_36 100.0755839 100.0755534 100.0756268 123.3909543 122.4877991 124.2034864 17 17 0 10379014 9194156.473 8287129.694 9316888.131 9361315.67 9325423.443 9392908.539 9151408.759 4751421.687 4943505.095 4806196.446 2729962.511 2591995.615 2634312.286 1491062.156 1494469.251 1423129.768 313444.9046 345536.6347 304696.6681 309295.317 321221.7797 318089.2621 100.0755839 0 0 NA NA NA NA NA +VAR_38 101.0789407 101.0788798 101.0789991 123.3111477 122.4877991 124.7587464 17 17 0 574482.2939 485270.5184 488919.5307 490720.8051 528704.0728 483905.0828 548863.5601 499284.959 282079.0906 259282.5992 270213.737 123811.7877 128987.4409 118608.2786 63815.43481 68015.26001 63038.33706 3302.181752 2350.830248 6494.202281 2049.606453 3643.217023 1770.418516 101.0789407 0 0 NA NA NA NA NA +VAR_39 102.0462629 102.0461794 102.046328 126.3723424 124.6991713 127.5040325 17 17 0 883911.1894 804411.8161 611894.2215 763523.0782 781401.3679 795408.2243 755593.3952 832832.7145 361706.8481 386227.5971 375912.2991 175966.4749 183710.8689 159990.1259 81333.79169 75343.02789 81707.27814 0 0 462.0300747 0 0 662.1424541 102.0462629 0 0 NA NA NA NA NA +VAR_41 102.0912233 102.0911389 102.0912629 48.15826497 47.62862587 48.36150381 21 17 0 1318473.735 1394716.87 1989588.565 1426927.855 1484307.217 1617816.83 1480479.652 1516190.211 1407708.75 1357815.262 1435946.546 1049746.901 940054.1999 923874.2288 674925.4088 659853.778 689058.9911 203542.6095 207026.2907 159187.0278 128761.9967 114327.1418 161510.9935 102.0912233 0 102.091 4-Methylmorpholine NA NA NA NA +VAR_42 103.0388564 103.0388067 103.0388822 48.70434165 48.16531623 49.77448239 13 13 0 354530.4688 314665.0499 263447.1364 322288.3145 349436.3334 350643.6083 283144.4518 258968.0672 285948.6239 291689.7787 314917.6891 209748.2249 226040.6838 261823.2393 148113.7752 135136.2689 134486.2781 502.967233 466.9198271 0 480.4431949 2317.234847 703.3487831 103.0388564 0 103.039 "PROPYLENE CARBONATE" NA NA NA NA +VAR_44 103.0540952 103.0540521 103.0541164 69.87825536 69.69301892 70.35185736 9 9 0 82641.80903 66906.89825 48502.24165 71199.0919 70266.99302 77177.98116 73845.06527 83408.91499 42334.56639 40057.02348 53879.19398 24067.18777 22676.88898 22299.40931 16595.42735 10560.60399 17396.14299 4791.280213 6790.865937 2976.584044 4575.741984 4450.97412 5249.520441 103.0540952 0 103.054 Ethynylbenzene NA NA NA NA +VAR_45 103.0541025 103.0540726 103.0541441 126.3723424 124.6991713 127.5040325 17 17 0 5863014.131 5136072.354 4131331.883 5055644.822 5103986.443 5072058.313 5136392.452 5068942.993 2488622.735 2535770.79 2403590.009 1237552.102 1275473.348 1200077.55 627574.3611 601673.9746 616135.7288 3391.699149 4536.468151 7458.775436 8579.533827 2731.457457 1864.333211 103.0541025 0 103.054 Ethynylbenzene NA NA NA NA +VAR_47 104.052706 104.0525983 104.0527549 62.27461815 62.09243916 62.79899335 17 17 0 541393.4577 561975.5397 298173.095 523980.7928 531350.7199 494720.3155 515914.3058 528897.03 280429.6451 292589.0211 320545.1973 164722.7289 169694.9239 161729.3755 75516.10553 75554.61175 83039.70374 0 0 0 0 604.1965241 0 104.052706 0 104.053 tetrahydrothiazine NA NA NA NA +VAR_48 104.0574442 104.0573343 104.0574887 126.2160029 125.2480072 127.5040325 17 17 0 509083.5386 454390.8128 330881.2431 465296.1577 415717.0611 440006.6005 413675.1769 462262.0224 194498.4693 194274.0109 203445.5419 99495.2312 89434.00542 100039.6698 42530.67794 33352.02217 44723.32444 0 0 430.203872 0 0 0 104.0574442 0 0 NA NA NA NA NA +VAR_49 104.1068202 104.1067488 104.1068899 663.4708889 663.0589691 663.786502 15 14 0 6854331.25 5680756.138 4631201.237 4671697.682 5161036.813 5080766.365 5166308.177 5337861.091 2547262.63 2284796.022 2373069.582 998717.4366 1014464.091 1038209.121 540613.2455 513557.2189 539866.0133 406036.1634 330603.1783 341725.9898 369693.8697 386556.4528 326012.3152 104.1068202 0 0 NA NA NA NA NA +VAR_50 104.1068243 104.1065878 104.1068985 695.6070015 695.0001725 696.7311205 19 17 0 9129434.053 7771508.02 6510834.444 7111836.66 7286869.734 7537664.595 7847588.142 7719147.899 4542013.226 3802645.792 4415941 1570966.643 1973388.473 1630191.583 623862.8158 743399.4279 812626.2971 372096.0246 273836.3888 273275.0872 348641.5917 356203.4382 325272.1654 104.1068243 0 0 NA NA NA NA NA +VAR_51 104.10684 104.1067682 104.1068505 788.9296487 787.8647164 790.0542525 9 9 0 1628276.227 1329659.994 891516.7015 1639808.265 1223237.671 1141741.361 1166002.195 1308850.943 912216.054 679249.9146 853405.6645 711406.1405 685010.4506 657358.4399 559038.4553 604993.1345 553446.2741 513867.364 462346.347 434762.6708 479484.9246 468225.4847 474969.3276 104.10684 0 0 NA NA NA NA NA +VAR_52 104.1068605 104.1068184 104.1069068 47.85282296 47.6217667 48.23975206 17 17 0 22522641.03 21046758.38 20236414.7 21597321.42 21167282.93 22107473.68 21881244.56 21444889.62 14385102.63 14162844.42 14425208.66 8999598.477 8762967.245 8787332.356 5088336.163 5233837.87 5194325.615 595440.2216 583991.2142 562572.6256 355058.9421 330249.1413 351880.1329 104.1068605 0 0 NA NA NA NA NA +VAR_53 105.0333566 105.0332946 105.0334142 295.999357 295.4168119 296.5744376 16 16 0 340531.96 327625.6896 204313.3244 310451.2831 282455.4284 329431.4853 277752.633 289157.5929 136593.2321 138849.5916 127313.5696 72499.25184 67822.60618 63471.11777 32970.32096 42605.37704 39027.2932 12275.60068 11227.35211 7550.778228 5092.244049 7460.059236 7014.209669 105.0333566 0 0 NA NA NA NA NA +VAR_54 105.1102071 105.1101523 105.1102469 48.15826497 47.68133945 48.23975206 17 17 0 1052935.399 1068949.738 1042860.696 1094048.643 994324.5776 1173234.997 1009990 1071518.738 669820.0083 675667.5592 653245.8759 424142.044 424321.1397 386219.5209 226958.876 224063.8782 207097.1613 8770.96026 6242.564864 10218.92325 1542.262732 754.7570152 0 105.1102071 0 0 NA NA NA NA NA +VAR_57 107.0489852 107.0489445 107.0490305 70.36098074 69.66849878 71.50507266 14 14 0 89112.72603 82298.5254 114908.199 108782.8816 96347.34977 97739.3729 115179.2776 103374.9105 53679.08729 53449.8108 71519.86393 85166.73097 46735.73925 53916.32505 84806.61813 74744.63984 43672.15691 72179.21229 70937.84437 66150.89885 58267.40255 58856.77359 75831.96113 107.0489852 0 107.049 toluene-ether NA NA NA NA +VAR_58 107.049005 107.0489409 107.0490411 126.3723424 124.6991713 127.5040325 15 15 0 481237.341 412089.2869 375472.4749 430084.2421 396756.5069 427661.0239 485844.2773 474389.8959 211780.2434 218085.7254 234515.3142 121149.9347 109720.5257 122314.1682 109745.2648 78428.99619 106450.5695 57260.42676 68513.89297 51529.74015 56415.44709 48162.5635 49202.22429 107.049005 0 107.049 toluene-ether NA NA NA NA +VAR_62 108.0442399 108.0442006 108.0442879 77.4749591 77.30501645 78.05885121 11 11 0 122336.0407 92638.59208 78370.15764 99620.09869 94144.92375 101943.9241 92083.04981 99732.9693 46913.40207 45632.17517 50995.15564 31954.66972 35653.3416 28297.05441 23676.65844 17758.51305 10306.70886 15492.39457 7557.702102 11169.12736 10449.03181 9483.752524 18720.66286 108.0442399 0 108.044 NITROSOBENZENE NA NA NA NA +VAR_64 109.0519807 109.0516968 109.0520789 172.7602327 171.9777852 174.2685854 11 11 0 85059.40789 67529.75106 50087.08232 50657.08587 52016.39417 51851.96237 61773.81043 66460.92856 21739.13422 28015.4653 31543.18037 20039.90375 21271.96948 10250.81111 2943.203313 5366.208842 9605.826532 8233.235907 4253.530187 1394.670955 1974.546801 0 10034.35957 109.0519807 0 0 NA NA NA NA NA +VAR_65 109.0646323 109.0645932 109.0646723 70.03675457 69.38534315 70.37010413 13 13 0 127090.73 106209.0169 80662.05718 117820.5856 108124.0831 104715.3582 95789.2438 113251.9808 59266.50305 67897.46238 66461.83098 62540.64458 66229.19871 47226.01702 53943.32397 61885.86143 61739.93153 53399.1609 57017.1246 47229.14078 49738.29202 41827.1289 62799.51941 109.0646323 0 109.065 ANISOLE NA NA NA NA +VAR_67 110.0085487 110.0085128 110.0085917 41.81249785 41.67961834 42.30827627 23 17 6 2487400.661 2268363.485 2063702.233 2439482.644 2400069.808 2408878.21 2334189.647 2300112.557 1608504.37 1590046.172 1570285.03 1141222.973 1115373.063 1061955.611 700136.7052 735612.6848 744533.9281 214372.0664 222940.7454 230279.96 278009.3816 245048.3002 191603.582 110.0085487 0 0 NA NA NA NA NA +VAR_68 110.0598654 110.0598265 110.0599244 93.97037148 93.72324871 94.53905525 11 11 0 575802.6677 488170.2673 445401.8351 527973.9472 603188.4276 557841.3516 505796.4085 622393.1428 287032.4593 304391.6753 308156.7071 255911.0177 258983.518 243665.6986 210105.4257 191017.7639 196588.3311 142105.9948 140722.1086 126790.4589 136939.5506 126713.6997 132875.8534 110.0598654 0 110.060 2-Aminophenol NA NA NA NA +VAR_69 110.0598743 110.059848 110.0599453 172.7171187 171.5842339 174.2685854 14 14 0 996768.4964 882724.6187 740889.8242 879431.0568 868490.7019 867130.5137 861424.3128 873640.2866 482700.4979 489708.7855 479211.1574 287290.4879 280963.4674 303961.6905 215292.0512 210075.3349 200069.7052 109659.8941 119152.7077 101553.0978 104725.7885 99801.10159 116220.6189 110.0598743 0 110.060 2-Aminophenol NA NA NA NA +VAR_70 110.0711172 110.0710919 110.0711726 45.26808776 43.88018049 49.17061606 16 16 0 1346066.701 1225092.03 927822.2972 1181519.63 1168564.988 1123265.236 1241784.901 1276782.332 950295.7946 995626.995 1014357.217 742800.0783 694944.6945 715662.7514 599853.3326 660417.8773 575802.9074 206301.7763 250668.8027 283276.5351 261985.6408 266065.3608 233854.5729 110.0711172 0 110.071 pyridine-2,4-diamine NA NA NA NA +VAR_71 111.0093373 111.0092486 111.0105211 42.2513736 41.70874498 42.35230722 10 10 0 287809.7986 279212.3306 195349.1257 316552.7618 254976.2197 315181.8783 307031.7469 252910.5618 162085.6748 178943.6423 204033.7331 167852.3891 134458.2315 135564.5527 86155.41153 76942.79251 83789.52415 16352.85385 11640.03036 17481.55648 8394.544073 16346.72772 24130.29091 111.0093373 0 0 NA NA NA NA NA +VAR_72 111.0632268 111.0631981 111.0632495 172.6025978 171.9777852 173.1438586 10 10 0 52746.89291 39105.93697 39130.42037 40553.82801 44614.50227 46065.48053 48933.71791 46116.80879 20498.47216 23412.90339 16604.37523 9175.936472 5895.291097 6390.764396 1801.117447 2302.473231 3447.550668 603.5015449 0 0 0 609.6976929 0 111.0632268 0 0 NA NA NA NA NA +VAR_74 112.0060725 112.0060199 112.0061289 41.79876462 41.65007023 42.32394852 12 12 0 363364.1037 301327.3062 283392.7337 357311.9344 306156.6195 344714.4866 328285.4838 275050.6302 191955.1929 227162.0963 205549.9424 133798.0948 149974.5241 127986.7498 85415.72569 109377.8487 89856.32353 17736.24685 19908.71026 21910.32398 26443.1727 29980.03226 14659.32175 112.0060725 0 112.006 "Aminomethanesulfonic acid" NA NA NA NA +VAR_75 112.0503617 112.0503249 112.0503745 66.04556801 66.00231797 66.51323429 10 10 0 174334.6342 191203.998 140277.5561 179158.7425 164035.6056 178970.7527 191935.6588 179766.2521 137755.3398 142467.103 122910.7719 116002.0569 124920.874 107699.706 99428.67662 89516.18598 93364.70142 54681.99965 76713.91376 84831.798 86536.95532 86234.08205 71002.59568 112.0503617 0 112.050 cytosine NA NA NA NA +VAR_77 113.0343828 113.0343532 113.0344363 63.7506297 63.29115913 64.19334486 16 16 0 247955.8045 253905.7434 209959.4518 282438.9784 257603.1457 234617.5003 248401.1737 217600.7235 183223.6268 147325.6175 177076.5137 91739.38263 109313.2291 85550.87387 77615.70032 86863.75041 78711.30205 56934.3927 66047.31734 67440.55841 50348.16666 57262.98429 54774.22145 113.0343828 0 113.034 uracil NA NA NA NA +VAR_81 114.0547719 114.054739 114.0548263 65.49989551 64.95119384 66.05846387 11 11 0 292943.4561 307685.2404 279317.8603 240445.7633 309271.357 254250.748 249133.7494 294354.3764 173669.314 227365.3314 240314.3383 167076.0435 168688.8026 180345.4997 150564.9109 141129.1843 145898.0182 107749.8408 108925.1238 110305.5305 102902.4382 115734.3139 101057.2634 114.0547719 0 114.055 DL-Propargylglycine NA NA NA NA +VAR_82 114.0660202 114.0659825 114.0660596 49.88694855 49.35964369 50.38879384 17 17 0 16701916.5 16193550.84 14512418.28 16322825 15913034.18 16633246 15848433.51 16206681.14 12660474.63 12864975.05 13047698.18 11127080.47 11612333.23 11298865.91 10500029.89 10419587.64 10055695.5 319589.2417 306918.4867 286475.97 275456.2903 284289.3312 249827.7249 114.0660202 0 114.066 creatinine NA NA NA NA +VAR_83 114.0911731 114.091124 114.0911923 253.9578734 253.4702894 254.9388284 11 11 0 6938689.148 8115603.139 10323297.58 9191708.018 8344433.215 8446691.956 8264476.462 8729725.28 6128863.462 6336678.912 6360234.074 5647553.749 5763857.365 5608176.337 5034746.845 5128236.522 5134261.278 4368698.047 4431705.805 4335112.805 4210950.246 4327253.04 4433271.677 114.0911731 0 114.091 N-ISOPROPYLACRYLAMIDE NA NA NA NA +VAR_86 115.0539562 115.0538564 115.0540813 254.7453277 254.0811791 255.0679666 17 17 0 1025373.749 913450.9648 676603.6006 832444.8727 829201.776 902218.0818 884010.8387 844815.5485 442025.3363 470299.2155 399351.4119 215757.6073 205639.9017 218415.9426 124908.8988 126279.8246 124986.2198 50137.30506 43548.0423 26788.20359 38578.23158 28789.02946 33423.57939 115.0539562 0 0 NA NA NA NA NA +VAR_87 115.0693688 115.0693372 115.0694648 49.83714555 48.9291952 50.38879384 18 17 0 642009.7655 627434.32 521513.0987 578061.1729 628755.5343 665119.041 590724.9994 706815.4626 580924.355 528145.0723 453067.6155 442686.6858 414234.4195 488203.9938 375432.9881 456782.0964 389211.2492 1981.01493 774.0068722 0 656.6556849 0 839.3825139 115.0693688 0 0 NA NA NA NA NA +VAR_90 116.0704316 116.0703895 116.0704737 50.38027026 49.89964008 50.92697261 17 17 0 22837279.34 20583886.06 18376609.69 20591033.17 20525794.33 21568729.05 20671317.01 20887378.37 14663631.68 14797542.47 14327941.21 10450106.84 10453451.83 10289972.55 7964144.605 7975077.145 7754251.377 263156.3614 265408.4787 255736.376 325887.0967 305290.6716 312140.021 116.0704316 0 116.070 DL-Proline NA NA NA NA +VAR_93 117.0570689 117.0569505 117.0571497 126.6624336 125.2480072 128.0482876 13 13 0 223725.0596 182284.1795 118870.2898 158711.0239 187689.0862 198214.1206 180799.5834 176125.984 86637.49281 79678.42404 85242.77057 40293.31662 33985.83251 41539.65385 16127.379 17143.73114 22322.16824 2944.282956 549.5567246 1044.638305 2878.778752 1119.616586 1220.282627 117.0570689 0 0 NA NA NA NA NA +VAR_94 117.0570979 117.0569868 117.0571552 254.6362915 254.0811791 254.9731768 17 17 0 2002752.658 1774229.076 1375720.001 1637913.316 1765870.787 1694084.551 1756618.527 1746556.555 856036.0205 888037.8673 803703.4719 409208.6876 385426.772 418313.9662 208345.7142 210629.5668 196839.771 5804.030635 1212.497594 2453.611621 3807.985908 1744.445252 2413.625688 117.0570979 0 0 NA NA NA NA NA +VAR_95 117.0571088 117.0570646 117.0571274 70.23379574 69.66849878 70.4203558 9 9 0 148021.3682 140512.4503 92406.94086 130248.2977 125114.6683 143054.8454 124337.5689 137895.7066 70528.37521 59870.86135 50953.67256 33702.08614 38162.60877 31425.69371 15100.51391 16640.74002 18048.56016 3172.275392 3205.953215 1706.364845 3133.510773 0 1361.803565 117.0571088 0 0 NA NA NA NA NA +VAR_98 117.0737862 117.0736987 117.0738644 50.44064001 49.94987188 50.92697261 17 17 0 1126018.828 1085113.315 888124.8776 1005424.395 1115185.067 1077401.074 1030246.59 1127403.947 730915.3549 801122.8898 747043.5153 557097.5084 544141.4752 512357.0016 426584.5726 388959.1464 415725.3783 0 1402.242167 0 1306.099875 789.3187824 657.6103276 117.0737862 0 0 NA NA NA NA NA +VAR_102 118.0648758 118.0647958 118.0649743 126.5784457 125.2480072 127.5040325 17 17 0 1517662.437 1290587.444 1046707.528 1287109.186 1326899.644 1315732.139 1284206.958 1250254.825 646137.0518 659786.997 619630.0809 357306.6558 321802.2815 313211.9456 193867.3599 181059.5759 166481.0226 58621.84613 51552.92854 37649.42587 47662.62218 43372.27966 48423.80413 118.0648758 0 118.065 2H-Isoindole NA NA NA NA +VAR_103 118.0649272 118.064797 118.0649768 286.1036749 285.8664527 286.5608656 12 12 0 585905.7939 521755.7728 399701.689 526472.1257 486948.3695 437660.0046 546804.4173 488983.1049 236466.5634 245394.3828 281002.1995 177968.032 177708.2564 153730.049 125314.0247 126999.4705 124868.4035 76452.6628 73121.69718 64906.61128 71059.41916 64440.79036 73455.81734 118.0649272 0 118.065 2H-Isoindole NA NA NA NA +VAR_104 118.064942 118.0648829 118.0649765 254.6362915 254.0811791 254.9731768 17 17 0 13151933.23 12110617.84 9273536.38 11364852.98 11636651.69 11329485.69 11758178.34 11498697.35 5663502.15 5674593.349 5536549.427 2808475.081 2803811.381 2819137.922 1488243.122 1402678.1 1381003.69 84728.36641 82363.36813 64718.01044 58315.63712 66842.87281 67550.58411 118.064942 0 118.065 2H-Isoindole NA NA NA NA +VAR_105 118.0649469 118.0648911 118.0649896 69.88692033 69.7219683 70.4203558 17 17 0 608315.4582 525315.1804 466808.9897 615855.6453 623501.6678 576431.5898 556445.1818 530707.0166 308547.6288 333151.5067 284088.9848 165352.5534 182865.8777 175395.9469 92987.73939 90244.54376 92780.8957 68859.63982 69596.20711 58044.24156 64339.27156 53570.07035 62649.32385 118.0649469 0 118.065 2H-Isoindole NA NA NA NA +VAR_107 118.0860599 118.0860187 118.0860991 49.23775075 48.75585342 49.31345813 17 17 0 67005858.64 63471465.41 59679140.7 64333648.32 62759649.51 64806069.92 63736271.23 65385776.29 53268635.91 52418819.66 53289028.73 40724226.01 40024383.81 41428962.08 28715961.94 28503082.13 27480157.36 2106853.778 2120084.843 1992280.318 2017183.675 2003895.07 2071259.545 118.0860599 0 118.086 L-valine NA NA NA NA +VAR_108 118.1224431 118.1224261 118.122503 69.83360815 69.47568071 70.4203558 9 6 3 71898.22152 104947.0154 79737.06958 73437.76815 84839.59705 82602.4903 92343.52917 79519.11813 43534.49327 37649.0355 47529.49079 27232.09424 31475.94589 24902.00289 16694.89666 13444.75188 15969.48738 42940.49572 56875.26339 47847.38066 5007.404102 4213.249 5862.255035 118.1224431 0 118.122 L-Leucinol NA NA NA NA +VAR_110 119.0159338 119.0158747 119.0163032 51.99111582 51.44582552 52.53073975 9 9 0 288261.3382 302178.447 158294.7736 231162.7182 232639.07 250242.9643 215445.1926 269584.1451 149190.3437 184206.8017 147026.8416 92313.50418 111119.2491 80875.34697 60487.6907 55892.95971 43032.00344 0 0 0 0 0 0 119.0159338 0 119.016 "Divinyl sulfone" NA NA NA NA +VAR_111 119.035016 119.0349779 119.0351305 59.43261675 58.98905032 59.5659894 12 12 0 155101.9116 162646.7813 126516.2332 145818.8817 115254.5474 135393.3591 165566.8547 146764.6887 106395.6418 111961.0721 100791.6545 78498.21016 79739.94999 76954.61518 38420.20846 41363.29601 43866.5251 0 0 0 0 0 0 119.035016 0 0 NA NA NA NA NA +VAR_112 119.0489441 119.0487716 119.049 70.21751151 69.7219683 70.4203558 17 17 0 3272398.436 2913883.094 2503683.623 2969183.392 3093793.939 2840629.021 2986353.916 2964959.141 1500505.612 1558575.226 1592405.155 734568.4573 793245.8868 800345.7293 371337.623 396800.1116 398810.97 1835.153611 1824.341087 624.4515103 0 0 1155.864474 119.0489441 0 119.049 BENZOFURAN NA NA NA NA +VAR_113 119.0682812 119.0682045 119.0683262 254.6263851 254.2194697 255.3689841 17 17 0 1080106.721 964086.3339 735482.8098 1000800.888 1026458.809 983678.3484 981426.867 976915.8322 482283.2286 475396.6626 454204.2669 223495.3624 228384.2332 190981.0435 102439.8589 104727.8869 128298.1115 0 576.947323 0 0 1093.844207 0 119.0682812 0 0 NA NA NA NA NA +VAR_114 119.0727699 119.0726659 119.0728284 126.3447022 125.2480072 127.5040325 15 15 0 287417.1461 265163.1554 207656.9473 257406.1061 232598.811 236756.6975 224996.3216 253090.4576 88828.05033 115400.0195 119584.9439 46590.80161 64940.66956 57145.48197 25282.72232 31094.19226 18857.34108 0 0 503.4752485 0 0 0 119.0727699 0 0 NA NA NA NA NA +VAR_117 119.0894132 119.0893142 119.0902615 49.23775075 48.75585342 49.31345813 17 17 0 3860942.393 3545981.735 3366961.341 3296390.486 3252585.465 3410733.668 3260819.329 3555016.233 3012558.713 2947509.935 2917256.838 2273629.098 2238194.581 2235348.425 1645242.435 1433545.859 1437073.342 54666.98208 79818.10913 49775.55532 1829887.393 1798701.613 1965158.857 119.0894132 0 119.089 Triethylsulfonium NA NA NA NA +VAR_118 120.0029925 120.0027652 120.0030397 46.15510769 46.01945677 46.55918803 10 10 0 535360.7878 478809.9 562399.062 484908.8171 508460.6925 470700.1122 439440.9753 433547.0798 408292.1742 379101.3312 451269.2678 242973.0821 271604.0661 314287.6987 243050.9479 254102.0727 184723.6422 621.1417705 3285.396751 507.293616 1262.293012 0 0 120.0029925 0 0 NA NA NA NA NA +VAR_119 120.0522936 120.0522437 120.0523553 70.01363766 69.77902259 70.43082062 14 14 0 242158.281 203309.099 206384.3348 235812.2925 211187.3855 248147.0612 221825.6742 249686.8091 114304.6809 105460.7517 133127.8321 56336.12825 60011.81587 58814.38656 28501.46482 34073.42466 18531.73846 0 1350.325422 0 0 492.2265302 0 120.0522936 0 0 NA NA NA NA NA +VAR_120 120.065313 120.0651355 120.0653907 50.91248243 48.87137933 51.92859895 17 17 0 492602.7307 472938.7788 549356.0472 443308.1217 437623.9827 590707.1338 536494.312 516806.3061 425088.3442 468279.2341 420913.7215 264959.2356 274819.0826 251113.7748 225002.0376 232619.3214 166575.6 1324.04 3850.911298 1825.067491 0 0 0 120.065313 0 120.065 L-threonine NA NA NA NA +VAR_121 120.0805736 120.080529 120.0806241 126.3811571 125.2480072 127.5040325 18 17 1 63739345.53 56801717.88 45199137.67 55353067.56 54784936.16 55901168.8 54569034.31 55090735.65 26581087.04 27167042.23 26713096.43 13226612.79 13250396.23 13331760.13 6687935.297 6647241.445 6401814.056 55083.14452 82386.6643 70507.99915 61866.42418 70528.54552 56387.90527 120.0805736 8.3 120.080 Indoline NA NA NA NA +VAR_125 121.0394267 121.0393933 121.0395091 64.01560115 63.83290343 64.42730107 20 17 3 2531709.011 2559999.815 5312540.155 3596897.483 3518698.164 3640946.091 3610117.88 3894083.642 2319927.157 1976167.724 2014313.88 1404434.435 1609056.995 1652340.107 1146202.593 989057.1913 1078683.481 1027012.006 1125568.856 1011267.557 737454.8122 723568.8508 697965.3372 121.0394267 0 121.039 Benzofurazan NA NA NA NA +VAR_126 121.0645828 121.0645072 121.0646435 70.08862127 69.69301892 70.43164666 12 12 0 230546.1763 229837.1724 213758.6753 221284.1856 235383.6334 219578.1513 273694.8192 244749.678 135671.3412 143087.6163 135841.2284 99412.10236 124365.1448 134819.4177 103211.6831 100384.3598 59695.61577 84982.11878 82779.48361 73497.74805 83329.37035 75820.49636 76422.55552 121.0645828 0 121.065 "Phenyl vinyl ether" NA NA NA NA +VAR_127 121.0838946 121.0838401 121.083962 126.3723424 125.2480072 127.5040325 17 17 0 6030327.261 5282636.521 4115571.778 5127177.871 5111689.382 5148970.908 5197923.371 5111365.951 2418205.302 2511481.615 2365731.369 1184616.025 1194629.304 1185691.562 593516.4651 575393.5669 555845.0944 1784.084261 1119.627363 0 4243.159057 1702.877758 1684.044255 121.0838946 0 0 NA NA NA NA NA +VAR_129 122.0427709 122.0427408 122.0429368 64.32921245 63.86299295 64.42730107 13 12 1 117624.4696 147499.7377 281326.9988 204169.2862 182583.9855 179913.4608 174214.0161 163948.3849 105184.7249 114061.1251 105130.1689 62765.15134 59876.50722 58222.99133 38585.4805 36846.3743 31653.29606 27227.90329 24135.85656 25816.60572 7466.554446 8228.522171 7268.437019 122.0427709 0 0 NA NA NA NA NA +VAR_130 122.0872512 122.0872049 122.0873159 126.3447022 125.8404503 127.5040325 13 13 0 176083.4222 168335.4455 142131.1866 156081.8949 162275.6494 188850.5412 150425.4193 166207.8659 70244.24804 71953.84328 71726.23309 29599.22784 36754.38132 28649.98654 19234.93451 16045.91532 11272.02466 0 0 0 0 0 0 122.0872512 0 0 NA NA NA NA NA +VAR_131 123.0438548 123.0437953 123.0439123 70.09723308 69.69301892 70.4203558 17 17 0 4550693.737 4109295.935 3605992.617 4012429.197 4223874.523 3945217.976 3977556.372 4222324.638 2079018.521 2217209.839 2191865.125 1063000.376 1130580.956 1057037.031 535983.8929 557317.4315 536019.7344 34339.03813 38773.24624 34554.62947 25080.40747 24423.79041 34781.24405 123.0438548 0 123.044 4-hydroxybenzaldehyde NA NA NA NA +VAR_132 123.0550755 123.0550321 123.0551603 59.31456975 58.96699904 59.55705547 14 14 0 662158.049 749062.594 675170.399 606235.2076 694589.6048 759547.2631 758931.8606 735494.7771 525499.3151 497573.0544 499381.3326 367690.0754 382767.8657 413217.2168 310881.4578 314804.3061 325883.6547 230087.5273 228403.1811 202195.8137 204346.6379 173648.4895 225110.7072 123.0550755 0 123.055 nicotinamide NA NA NA NA +VAR_133 124.0472107 124.0471407 124.0473072 69.93004223 69.77167793 70.4203558 15 15 0 289804.4991 291904.8725 258203.5787 283283.0763 319305.9757 276215.8712 274689.0879 284250.5909 142309.3402 151133.8194 144133.0046 72148.10564 73388.06984 74446.97616 36310.30365 29137.49029 30905.55528 511.4975963 0 0 0 0 0 124.0472107 0 0 NA NA NA NA NA +VAR_134 124.0503115 124.050269 124.0503596 235.4279351 235.0295966 236.5806495 11 11 0 397153.4506 371939.2363 295360.7263 374729.3387 348519.4868 323666.0085 314576.7805 327015.3437 211855.203 189132.7681 189572.8758 150173.9085 160622.4443 152814.8367 110239.5411 123019.6791 111528.3658 73455.583 95632.82218 120230.4745 104461.4611 99042.56736 81908.25178 124.0503115 0 124.050 formamidopyrimidine NA NA NA NA +VAR_136 125.1071205 125.1070452 125.1071508 189.3992194 186.6835452 191.5830427 17 17 0 370189.8257 323456.6474 255508.0222 305901.035 321585.0003 318029.6599 329339.8219 316876.3629 149504.4161 152732.5878 152997.4593 76358.08517 76497.23684 66826.81776 43566.79476 37032.70442 39748.56488 7039.782785 2780.226642 3117.856889 4701.059985 4879.781913 0 125.1071205 0 0 NA NA NA NA NA +VAR_137 125.9860349 125.9859948 125.9861256 42.05164449 41.70874498 42.89421075 20 17 3 1717246.129 1819211.302 2754376.231 2265410.501 2013177.356 2368252.233 2287662.016 2176906.083 1681780.402 1639621.232 1738609.464 1238167.89 1370293.34 1110831.693 901701.8207 848937.774 896808.5502 408972.1603 415049.1882 333610.4733 195963.4309 177284.7729 245252.7289 125.9860349 0 0 NA NA NA NA NA +VAR_138 126.0911255 126.0910557 126.0911857 189.4940281 187.2429862 191.0248095 16 16 0 435900.2006 374286.2162 314413.7565 410540.3255 364885.9203 378224.0958 372859.3882 367248.7441 183906.8171 199742.809 183718.4449 102328.047 108330.2658 113478.5912 55882.22398 63968.61014 58316.76348 22628.11217 30252.20604 23483.76888 11188.73214 7991.092503 16798.34457 126.0911255 0 0 NA NA NA NA NA +VAR_141 128.019042 128.0190045 128.0191026 41.78145342 41.65007023 42.27481344 23 17 6 1730322.36 1597166.145 1359296.933 1728782.219 1525264.354 1603600.915 1604713.843 1604826.227 1158558.865 1254843.49 1167661.245 925954.6736 911639.8146 809946.5484 645269.899 650948.2161 669033.6095 280043.2404 274625.0144 285616.2784 207974.0998 207876.3872 142370.6234 128.019042 0 0 NA NA NA NA NA +VAR_142 128.0703707 128.070327 128.0704025 73.58743495 71.43479434 73.71484368 9 9 0 521242.9059 249674.894 922645.6695 448508.9788 404193.0596 396779.7483 408882.0077 454812.636 381327.5826 218866.7927 222021.633 241878.6556 263124.4147 262653.2746 199030.4451 216977.7144 208029.2066 130939.774 122885.9418 141019.3026 169684.0217 141773.911 153918.6028 128.0703707 0 128.070 isoguvacine NA NA NA NA +VAR_143 129.0656383 129.0655796 129.0656646 304.3077289 303.9137969 304.5471034 11 11 0 147600.4842 116494.9864 99574.74557 111931.4286 113136.2721 115892.1361 132582.634 116844.4352 54975.66991 67770.32893 62407.87166 39545.42864 44620.73989 40178.68932 31837.43809 28879.23703 24023.41955 16214.34518 21982.49558 18474.21385 9027.415987 15464.45341 15827.11967 129.0656383 0 129.066 Dihydrothymine NA NA NA NA +VAR_144 129.0656484 129.065566 129.065722 50.3117128 49.35964369 50.38879384 17 17 0 1859035.732 1872375.873 1591454.27 1707646.925 1730357.665 1776994.153 1874817.533 1869385.544 1474792.916 1451234.291 1429888.933 1270106.492 1293942.563 1173471.029 1212797.586 1197495.586 1126050.515 45884.12741 47985.73046 61267.58975 36063.40677 33297.64706 37650.23761 129.0656484 0 129.066 Dihydrothymine NA NA NA NA +VAR_145 130.0496347 130.0495861 130.0496911 48.80968369 48.28156098 49.77836382 17 17 0 12926592.32 10056663.89 8641936.414 8981677.903 9001942.367 12183693.38 12626503.49 9810461.487 8611599.067 9684409.713 9985493.335 7228656.019 7725939.697 7553292.982 7183356.624 7652259.761 6960528.556 119842.231 111224.6632 124626.1982 104455.9338 111281.6186 115639.7378 130.0496347 0 130.050 "DL-Pyroglutamic acid" NA NA NA NA +VAR_146 130.049643 130.0495749 130.0496846 304.3020643 303.9137969 304.6112531 16 16 0 910426.6714 820491.9078 626575.718 816179.0924 783748.6373 783169.9463 765272.2714 797026.954 390773.188 389650.0011 381707.8529 198821.2726 208164.3932 212516.0052 95668.69169 100656.9758 99008.47675 20976.96417 19300.30947 21797.96142 18748.09423 21312.84226 11171.94622 130.049643 0 130.050 "DL-Pyroglutamic acid" NA NA NA NA +VAR_147 130.0648997 130.0648524 130.0649605 254.7586575 254.0811791 255.0679666 17 17 0 1043880.476 986636.0305 774490.5114 927550.5877 1047920.62 880533.2245 953473.4183 950724.1352 546645.8448 596044.9565 533752.8396 323916.939 364043.5916 308276.2605 213503.022 219965.0488 197031.7263 116513.4366 99577.69689 103008.8309 103424.5475 109003.0049 106515.0723 130.0648997 0 130.065 3-Methyleneindolenine NA NA NA NA +VAR_148 130.0649007 130.0648437 130.0649833 406.6381759 406.373378 406.8487217 12 12 0 201765.2351 253272.202 197552.5036 201904.9627 210549.2555 212891.2866 206631.5409 198902.2229 106572.5049 121394.7341 123037.0772 93537.28816 86748.28526 80289.75995 71806.08033 55846.68029 95510.12776 52751.83876 45791.92603 41357.99805 45520.43161 35945.4045 54471.0997 130.0649007 0 130.065 3-Methyleneindolenine NA NA NA NA +VAR_149 130.0649132 130.0648765 130.064965 447.8001401 447.6790275 447.9103398 9 9 0 79208.21882 142468.8521 99806.83491 89008.50445 144392.4218 109936.776 105940.1163 100320.0248 66985.46029 103589.6248 69739.57072 72871.12348 84344.18013 85665.782 57917.63435 62375.87528 72812.83741 61980.22344 61978.68193 46610.74282 36221.17035 49422.09469 50439.71555 130.0649132 0 130.065 3-Methyleneindolenine NA NA NA NA +VAR_150 130.086017 130.0859713 130.0860613 56.25941857 55.95044966 56.31513681 11 11 0 5704566.767 5086356.391 6382696.511 7190341.339 7227481.459 7277784.479 5044465.385 7114065.023 3078514.744 3003680.432 3107673.446 3239556.51 3205591.991 1893089.594 2011749.072 2008228.303 1939523.603 100227.3049 102522.4998 93503.01517 70273.92552 90612.30818 73764.97744 130.086017 0 130.086 cycloleucine NA NA NA NA +VAR_154 131.0489102 131.0488023 131.0489364 126.3723424 124.6991713 127.5040325 17 17 0 2688604.379 2341092.744 1897829.379 2269440.761 2299404.416 2363631.717 2300022.653 2314944.634 1171591.854 1143347.154 1112332.593 597696.3313 603208.1266 567299.793 302984.5655 321211.7539 296089.5586 45545.21832 39348.10617 25166.82561 31950.51087 29260.843 47503.211 131.0489102 0 0 NA NA NA NA NA +VAR_156 131.0893765 131.0893487 131.0894219 56.28067683 42.89429634 56.84054923 17 17 0 244025.2533 386738.1136 252596.5942 239840.5711 294681.1676 344923.3572 270389.5763 403646.897 207603.0406 146264.4859 192171.8943 102831.0937 153336.7969 150959.5552 45382.16586 45818.49691 55501.33571 0 1143.209101 611.7811906 0 0 0 131.0893765 0 0 NA NA NA NA NA +VAR_163 132.0522735 132.0522333 132.0523211 126.2941727 124.6991713 127.5040325 14 14 0 216876.3294 247788.5102 174475.2692 210445.2494 193421.4402 191133.856 173702.5186 192934.8062 88213.13939 84678.78523 96918.55925 46240.06814 44778.59823 47359.98815 20906.7787 20372.52905 19320.24452 0 0 0 0 0 0 132.0522735 0 0 NA NA NA NA NA +VAR_164 132.0765216 132.0764695 132.0765661 50.60398459 41.81249785 50.92697261 20 17 3 11794564.96 11152909.75 10497832.07 11251824.33 11241850.88 11531712.06 11304164.55 11612396.17 9516175.305 9583219.62 9094325.917 8382701.79 8615039.262 8532767.441 7778069.676 8063546.111 7855418.397 15126.86073 11294.96101 13524.38298 364100.486 382280.7675 359357.8022 132.0765216 7.6 132.076 creatine NA NA NA NA +VAR_165 132.0805577 132.0804754 132.0805947 254.6362915 254.0811791 254.9731768 17 17 0 2042129.773 1794911.485 1406006.896 1704066.708 1834590.881 1730829.233 1748849.718 1738679.026 876103.2596 870775.3867 880463.9973 442485.7412 454259.1527 446582.8217 239455.812 239882.6057 233328.7673 43741.91849 38216.67432 44642.08372 40704.71273 24600.4571 34058.93728 132.0805577 7.6 132.080 1,2-dihydroisoquinoline NA NA NA NA +VAR_166 132.1016758 132.1016376 132.1017232 82.88767651 82.33586262 83.05253367 18 17 0 30312742.47 25742971.89 22332611.26 26786415.05 26048617.64 27048103.68 27014450.18 26250521.05 13543855.13 13566901.84 13210750.46 6673520.044 6627177.824 6646610.828 3380521.09 3276914.647 3317680.007 85291.32127 81266.3688 74632.23693 61541.10575 60561.20664 65446.08217 132.1016758 0 132.102 L-leucine NA NA NA NA +VAR_167 133.0315404 133.0314957 133.0315971 62.23099396 61.95349499 62.60353647 17 17 0 3712896.965 3816416.676 2034099.608 3095323.167 3358694.536 3206741.87 3204628.14 3182515.987 1790173.896 1744003.385 1844390.272 978553.3556 1000187.212 965904.9026 489229.0021 487626.2579 525807.8235 0 0 0 0 0 0 133.0315404 0 0 NA NA NA NA NA +VAR_169 133.0798841 133.0798365 133.0801304 50.85205814 49.89964008 51.46495804 18 17 0 392830.3959 353655.8484 390970.472 371662.7214 412705.8436 437228.3813 379168.9612 365544.4957 308193.8182 325165.7791 368118.7025 290520.2312 337835.567 335407.3945 298434.2643 303633.1647 291909.1195 0 0 627.7458376 0 0 0 133.0798841 0 0 NA NA NA NA NA +VAR_170 133.0842025 133.0838514 133.0857318 254.048848 244.0649745 254.9388284 22 13 0 234109.7669 257219.8617 213263.7652 142268.428 162792.7415 250471.6375 197898.7009 201253.6989 70430.43038 44635.88739 53522.48815 85728.37199 31299.31261 24381.7332 49077.29713 48662.73359 44962.94163 33333.6444 28193.53355 32390.77642 27220.62364 23191.40099 27824.78469 133.0842025 0 0 NA NA NA NA NA +VAR_171 133.0856857 133.0855755 133.0857275 140.2737799 139.5966893 142.4670418 14 14 0 111017.2048 86929.61772 99120.72808 107734.8428 114690.4286 98836.89606 105747.9621 92826.02573 52017.55686 56671.17036 62622.64524 28139.29161 33328.2243 48523.50022 21450.81855 33895.18449 22826.08062 20483.41391 20228.06345 18941.47339 22845.95993 11960.4899 8558.196418 133.0856857 0 133.086 13748-90-8 NA NA NA NA +VAR_172 133.1050202 133.1049598 133.1053172 82.90722327 82.33586262 83.05253367 17 17 0 2145557.564 1841154.643 1539370.303 1884649.543 1845307.492 1937898.755 1865411.814 1800340.535 930134.1036 914367.0438 916563.5373 466774.8049 473027.3144 443896.9654 217927.138 224234.179 209406.6609 529.4855617 756.7560974 0 0 673.0260748 0 133.1050202 0 0 NA NA NA NA NA +VAR_174 134.0186119 134.0185628 134.0186686 47.05898868 46.21328947 47.16637463 14 14 0 841024.0887 854802.3062 576644.3504 631753.361 756563.4504 809710.6225 650710.292 719886.689 618773.7983 541306.9191 455645.2755 354373.5934 307473.9467 295748.206 210594.263 180145.3051 210739.8981 0 0 0 697.9793032 0 0 134.0186119 0 0 NA NA NA NA NA +VAR_175 134.0597979 134.0597792 134.0598476 93.86343451 93.17574072 94.10603132 10 10 0 140903.6563 87362.47242 64620.27873 103252.8421 100276.3141 118114.6554 107056.8672 111403.1438 49083.11533 87676.87099 52898.57306 60460.49286 48743.91865 60717.08084 40839.17366 37479.36119 28722.59536 31423.16046 29164.3837 25889.68802 32634.4099 18886.32822 32121.19297 134.0597979 0 134.060 1H-Indol-3-ol NA NA NA NA +VAR_176 134.0598153 134.0596853 134.0598694 295.2458048 294.7536444 295.7048262 17 17 0 439573.3208 388368.7288 310658.5896 394953.193 340168.4402 392354.835 414018.5229 419584.1504 223624.4585 212749.9719 202640.9631 114981.9386 104362.9294 119332.7337 72182.69881 54830.26618 65326.26826 29592.54711 33363.77146 21987.6124 25439.39332 21937.41941 24403.95943 134.0598153 0 134.060 1H-Indol-3-ol NA NA NA NA +VAR_177 134.0631855 134.0631399 134.0632373 181.850639 179.9717349 183.199487 17 17 0 187945.2092 82460.88448 1073082.892 431600.283 432878.7139 444739.1124 440644.6688 437099.5471 219276.7574 219239.9331 230031.4594 102673.5904 111320.192 95511.48882 45752.1283 41216.71064 55416.68498 0 2674.528918 1617.393557 1127.52696 571.8227737 569.7840127 134.0631855 0 134.063 "Carbamothioic acid, diethyl-" NA NA NA NA +VAR_178 135.0026356 135.0025424 135.0027284 61.72515861 61.14675014 62.86058708 20 17 3 2045890.884 1952079.982 1452049.421 1896618.859 1750655.345 2022590.524 1957284.933 1881310.366 773473.6762 793915.1642 838937.8223 378289.8965 347894.0196 340589.3244 191164.614 182593.9279 206598.8282 58677.34276 46745.03517 52370.22162 14621.5064 15493.21279 14180.43752 135.0026356 0 0 NA NA NA NA NA +VAR_184 136.039061 136.0389255 136.0391326 77.48744495 77.30501645 78.11129021 11 11 0 132068.3629 108499.6683 70472.45885 99793.19278 108184.4309 128188.7938 120465.4378 110511.0933 50416.78743 45368.41335 43728.40372 34585.66556 24122.98828 22226.12908 10197.0305 13880.19858 10058.1459 9670.021428 13244.40638 6675.751801 2310.638978 2244.666964 8047.807027 136.039061 0 136.039 2-BENZOXAZOLINONE NA NA NA NA +VAR_185 136.0478898 136.0449024 136.0480721 49.24845653 46.66791152 49.85072208 19 16 3 2089356.238 1919352.385 1557406.186 1863900.514 1933346.589 1870149.407 1974472.859 1912512.001 1221151.699 1216311.742 1207627.441 852047.6511 868773.2318 882079.3554 600898.1912 736425.7467 675130.9847 0 0 641.122413 123769.7988 111526.5074 114653.4143 136.0478898 0 0 NA NA NA NA NA +VAR_186 136.0754566 136.0754154 136.0754738 127.6133491 127.0627409 129.1377983 9 9 0 440999.8544 288773.318 318025.914 302504.2574 304045.4231 318897.9389 467772.7105 312131.5524 330803.5752 178544.5543 278000.1583 237282.4112 252726.4949 227198.0784 213390.2532 192524.6347 209118.0716 157987.6448 167888.3048 144199.9595 169013.1819 153389.5782 170451.5918 136.0754566 0 136.075 dihydrobenzoxazine NA NA NA NA +VAR_187 136.0754665 136.0753929 136.075517 70.21751151 69.81107986 70.4203558 17 17 0 15880416.72 14584794.55 12425787.22 14450085.83 14559232.17 14004732 14650178.81 14694010.42 7400526.656 7709618.618 7706565.345 3857645.944 4011337.327 4018212.858 2029083.841 1999760.491 1996896.596 118698.9132 130539.211 109400.8313 95993.22616 97629.60385 116852.3751 136.0754665 0 136.075 dihydrobenzoxazine NA NA NA NA +VAR_189 137.045545 137.0455023 137.045596 59.47542845 59.07326371 59.5659894 17 17 0 8290218.632 7849965.276 7264325.303 7969284.084 7898542.042 7900646.733 8001810.377 7918428.372 5980033.618 5710883.929 6043788.795 3894030.618 4131272.62 4065663.43 2334830.972 2270936.651 2281591.95 23302.35552 27651.22549 42111.18659 17350.35627 18562.98162 12141.56849 137.045545 0 137.046 hypoxanthine NA NA NA NA +VAR_190 137.0594474 137.0593897 137.059511 70.13527515 69.81107986 70.43164666 12 12 0 235208.6176 189854.6901 163504.0016 202864.5999 209426.2658 204974.3015 187211.3295 238790.6551 119536.6579 139630.1861 126635.7062 133364.517 126142.2043 152848.1436 113664.9082 131801.4869 115571.6423 97452.67584 104904.7405 87449.73767 85520.15241 88024.69185 93385.06654 137.0594474 0 137.059 "2-Methylbenzoic acid" NA NA NA NA +VAR_191 137.0787896 137.0786851 137.0802656 70.21751151 69.81107986 70.4203558 17 17 0 1350188.762 1265130.265 1083127.169 1269294.307 1282107.566 1282440.522 1231702.531 1257113.594 686659.3401 684828.7691 659120.0158 387078.553 361353.2567 311939.2302 172237.0219 266214.9238 158372.534 0 0 1217.251797 0 0 0 137.0787896 0 0 NA NA NA NA NA +VAR_194 138.0488902 138.0488542 138.0489994 59.51121387 59.07326371 60.00796581 17 17 0 418297.8843 363804.1754 351270.261 365784.5688 418371.4217 383240.5836 373101.7856 389108.6814 288069.3105 277777.7566 271666.4963 187640.6233 216424.8903 194668.2116 121947.2335 120152.1092 113437.0344 0 0 0 0 790.7251195 2000.676799 138.0488902 0 0 NA NA NA NA NA +VAR_195 138.0546867 138.0535374 138.0547814 50.30896663 49.4103762 50.38879384 17 17 0 3972292.073 3259929.557 3610216.762 3336617.46 3388067.83 3325529.777 3457689.234 3394821.032 3019479.459 3093869.986 2993681.918 2678875.504 2511247.637 2399516.53 1968617.988 1965197.856 1977556.187 287903.8903 279143.1773 243062.9336 232286.7153 252947.3537 213389.6733 138.0546867 0 138.055 "METHYL NICOTINATE" NA NA NA NA +VAR_197 138.9062249 138.9060559 138.9062817 47.62914857 47.08506903 47.73549948 15 15 0 1324710.83 1302991.772 1096176.623 1240030.654 1317731.61 1333994.495 1182096.755 1227120.316 860914.4588 706623.9644 865953.1813 442484.9069 539573.8122 464732.0822 361050.6846 295184.8915 365524.2663 0 0 0 0 0 0 138.9062249 0 138.906 lanthanum(3+) NA NA NA NA +VAR_199 139.0499663 139.0498363 139.0500402 55.62239816 55.00875238 55.77579028 19 17 1 2037560.313 2065580.353 4115173.3 2769042.386 2755873.126 2859982.241 2722358.717 2770406.214 1857086.072 1866002.431 1971063.357 1285352.86 1304917.42 1290044.357 829586.5391 828716.5856 812921.482 596206.4236 625865.7767 592985.1263 357678.3136 371297.7363 372453.7021 139.0499663 0 139.050 "Nicotinamide N-oxide" NA NA NA NA +VAR_202 140.0679604 140.0679138 140.0703625 46.77844101 40.06182793 52.4717533 19 17 2 7845877.515 7675927.989 6651134.081 7115778.538 7412779.741 7278026.89 7875411.218 6842202.408 4298179.363 1591532.92 1599585.229 2076124.018 2050641.049 2084833.508 1322121.517 1563306.715 1442655.997 54197.64144 56651.69648 57795.95878 145694.3044 182263.2411 201014.7384 140.0679604 0 140.068 "sodium diethylcarbamate" NA NA NA NA +VAR_203 140.903274 140.9031096 140.9033115 47.62914857 47.14467116 47.70300973 13 13 0 818714.7365 802932.9573 706255.9067 717276.3064 861266.7631 831985.4513 832937.2251 774487.769 550577.3373 515812.2881 458790.0949 289373.0248 366185.5688 308170.3691 177737.5198 169187.0513 219160.6619 0 0 0 0 0 980.5779503 140.903274 0 0 NA NA NA NA NA +VAR_205 141.0656215 141.0655794 141.0656697 51.3864701 50.44064001 51.97898487 17 17 0 699811.1237 862763.2021 611359.8581 735215.1354 710416.5589 813181.9324 750725.1112 696839.6382 582749.5827 490325.3258 615414.5144 422547.6885 420869.2992 437140.034 368523.2057 354171.7966 311689.5924 59221.11404 65186.82264 83539.49727 53925.92358 71401.30786 48562.25733 141.0656215 0 141.066 O-4-Methylthymine NA NA NA NA +VAR_207 142.0649036 142.0648242 142.0649423 254.6118877 254.0116891 254.9731768 17 17 0 1078865.339 940748.8349 651473.4718 870798.2938 863895.519 858793.6762 915275.9137 881995.3057 424081.6111 411967.158 407642.443 196565.9741 211107.85 186427.9649 97970.75365 91418.50888 98426.10392 0 0 0 0 0 0 142.0649036 0 0 NA NA NA NA NA +VAR_209 142.9382922 142.9382492 142.9383428 58.38993219 56.79303829 63.15276305 14 14 0 903981.706 705809.3864 1000469.315 947100.59 998393.0299 898599.2111 932183.0509 836266.9612 567822.2196 627761.6302 570175.4128 268883.5811 283875.8993 266464.3393 88407.04097 102662.501 82243.499 0 0 0 10949.80406 9024.982639 7597.753955 142.9382922 0 142.938 "SODIUM SULFATE" NA NA NA NA +VAR_211 142.9815957 142.9815444 142.9818171 62.34303168 61.95349499 62.75040746 13 13 0 110572.2465 112153.2009 133266.7079 135735.2664 120084.0812 90831.39112 103313.8904 147184.8365 91071.37508 115594.9851 123333.4361 87352.39173 96113.22224 97529.52961 70961.43655 65885.87938 77694.00329 5778.000348 6023.516331 7093.875823 0 2380.059875 0 142.9815957 0 0 NA NA NA NA NA +VAR_213 143.0727188 143.0726343 143.0727611 254.6118877 254.0116891 254.9731768 17 17 0 1164798.18 1077880.886 793635.7754 1043195.398 1018356.037 1001356.651 1036981.497 1020339.585 509306.2701 493931.3875 469968.8064 241395.0219 221566.4168 217962.7309 121302.7612 113140.7806 109733.6763 0 0 0 0 0 0 143.0727188 0 0 NA NA NA NA NA +VAR_214 143.1176399 143.1175877 143.1176559 189.6344705 188.6796651 191.0248095 11 11 0 126380.0577 75066.20687 68964.75443 87723.82416 90766.76886 91238.31604 86106.87311 85553.90218 49631.57269 55111.54471 56222.6871 42407.97711 34788.22675 46563.43263 22240.59881 21545.92341 35639.90676 21894.05414 29203.48032 14061.68949 9001.873136 11812.82539 18975.12823 143.1176399 0 143.118 2,6-Dimethyl-1-nitrosopiperidine NA NA NA NA +VAR_218 143.9965738 143.9964727 143.996704 41.80421598 41.70162536 42.35279865 20 16 4 805380.9166 824319.7637 1190641.362 956422.2143 965999.5255 1026405.198 1007430.992 948210.2515 693459.1459 723519.5242 765716.6134 554143.6293 614677.6425 563048.9969 384753.4354 405265.4614 399557.7871 174112.9384 162207.2942 197359.8974 94523.54388 89268.42571 174304.3939 143.9965738 0 0 NA NA NA NA NA +VAR_219 144.0441569 144.0439772 144.044267 254.59086 254.0116891 255.0679666 15 15 0 297806.5463 269485.12 219161.6908 273095.9695 234615.1195 244916.7203 247203.611 270096.7817 127196.9122 151046.0507 134697.7008 61244.51801 52876.96835 52499.44984 26516.20445 29006.27879 24905.29307 1104.480839 1233.035656 0 0 0 616.5487881 144.0441569 0 0 NA NA NA NA NA +VAR_220 144.0805185 144.0804601 144.0805836 308.1630609 307.7740097 308.3354672 17 17 0 1701508.352 1938527.758 2544213.099 2025620.69 2056692.495 1965721.459 1951882.45 2323420.932 950884.3966 945307.9841 1115821.091 506838.2753 478947.039 517833.3984 267995.0761 356340.7543 248563.3026 113422.3198 96588.18146 91581.95306 71250.43295 72893.25491 71077.57456 144.0805185 6.9 144.080 8-METHYLQUINOLINE NA NA NA NA +VAR_221 144.0805386 144.0804703 144.0805815 254.6362915 254.0811791 254.9731768 17 17 0 10812786.26 9875755.476 7660789.387 9618039.082 9628085.072 9246413.323 9615287.687 9631126.723 4736687.756 4640503.161 4663338.3 2298297.729 2368574.268 2315804.289 1213561.564 1198332.646 1144187.246 52448.5585 56812.81736 35862.84811 34015.55177 64252.22036 40022.65735 144.0805386 6.9 144.080 8-METHYLQUINOLINE NA NA NA NA +VAR_222 144.101661 144.1016046 144.1017126 50.91791051 50.84726896 51.46495804 17 17 0 50097689.29 45367351.01 39361549.2 45420708.5 44896368.38 45769069.5 44570628.24 45020648.14 26763082.53 26916390.28 26546134.7 15479517.63 15400726.3 15029297.75 8291547.967 8270709.03 8166275.159 62993.58687 70714.75364 82365.48173 35102.98768 43511.76419 39429.9341 144.101661 0 144.102 "4-Aminocyclohexanecarboxylic acid" NA NA NA NA +VAR_225 145.0492754 145.0492381 145.0494122 60.54707528 60.10856325 60.63834513 17 17 0 1039591.783 844550.6594 724002.2381 913313.2004 882490.7007 810147.9254 745881.9323 829313.5994 433176.5499 421172.4346 421831.1118 241990.6191 253984.5045 234907.3733 107275.1022 107721.089 113538.9339 10743.17384 12937.70915 11729.67068 12069.48051 7492.09186 1333.775814 145.0492754 0 145.049 3,6-Dimethyl-1,4-dioxane-2,5-dione NA NA NA NA +VAR_227 145.0838588 145.0838105 145.0839246 308.1682691 307.6403629 308.389515 10 10 0 181030.7198 202520.2709 230807.6506 198849.8859 214963.8279 208189.4116 196301.611 193136.1955 102996.715 96577.54387 95559.56099 42167.68147 49048.55802 49006.9645 24960.5158 22951.07149 21291.69124 1995.893881 1385.362914 0 1787.905085 0 0 145.0838588 0 0 NA NA NA NA NA +VAR_228 145.0838914 145.0837653 145.0839349 254.6362915 254.0811791 254.9731768 17 17 0 1190651.058 1027421.414 839809.3542 1016653.224 1050279.136 973032.3321 1056772.15 1038378.138 454990.1211 487563.7553 482742.4261 247009.5253 230356.1319 246400.001 121549.7031 104539.9008 115868.7928 1347.262971 0 1659.170405 0 0 759.3163418 145.0838914 0 0 NA NA NA NA NA +VAR_229 145.1050013 145.1048418 145.1060174 50.91791051 50.78199502 51.44259089 17 17 0 3691091.269 3288022.172 2944556.108 3512509.703 3392758.29 3382007.608 3317808.643 3525073.985 1983884.944 1974705.128 1953207.869 1141785.704 1175360.661 1108333.578 647835.1277 596464.5838 594185.3294 649.7640504 3001.04092 0 0 0 1551.033652 145.1050013 0 0 NA NA NA NA NA +VAR_230 146.0597678 146.0597109 146.0598568 286.1846679 285.951011 286.4853605 12 12 0 702127.6412 473194.1042 493734.602 526265.9421 544062.8751 536114.4776 543138.2961 543611.4048 328287.7271 277478.497 290446.6143 195493.7053 203703.345 205093.9486 138411.5999 145870.2834 148458.492 94393.02828 90350.53933 71376.95148 91896.32389 82887.99065 71558.43911 146.0597678 0 146.060 4-Hydroxyquinoline NA NA NA NA +VAR_231 146.0597915 146.0597443 146.0598786 127.4305264 126.3456774 128.5925427 15 15 0 1355806.935 772806.7764 484162.066 852161.7284 923339.1243 945140.0222 869400.8979 910226.8528 459181.5444 490936.2409 486464.4165 287780.7096 290680.1668 269275.2184 187843.096 197782.032 183911.1719 80556.356 92464.83707 85400.31102 86350.0047 101119.1741 80827.01937 146.0597915 0 146.060 4-Hydroxyquinoline NA NA NA NA +VAR_232 146.0597966 146.059725 146.0598414 254.7453277 254.0811791 255.0381374 17 17 0 13259063.7 12157553.74 9031988.41 11466997.92 11811793.86 11200392.47 11549304.09 11498179.11 5750244.04 5719639.337 5547925.047 2831643.757 2882844.744 2857989.792 1487724.851 1400072.269 1422291.574 114328.9115 122785.2394 110789.5342 113132.0483 114585.8811 95188.58706 146.0597966 0 146.060 4-Hydroxyquinoline NA NA NA NA +VAR_234 146.092154 146.0919224 146.0923057 55.95044966 55.35689941 56.31513681 17 17 0 734974.9673 617198.1121 641923.312 649011.2784 726083.4282 680993.6886 663690.3708 687150.9628 469125.2974 431555.3444 416335.8061 247508.3728 243436.4974 250565.8663 119213.6572 115792.2666 128416.5527 2537.183482 3527.557004 2721.723019 2330.462759 2068.247334 0 146.092154 0 146.092 Glutamamide NA NA NA NA +VAR_235 146.117305 146.1171101 146.1173442 50.51803312 49.89964008 50.92697261 17 17 0 3473771.748 3176899.286 2678484.245 3191879.224 3153069.066 3204134.27 3195254.501 2923391.486 1954045.206 2111241.971 2096517.703 1244145.903 1251948.201 1333269.578 749323.8896 729618.6213 734895.7674 3220.745464 1551.337979 4222.077646 1200.693113 0 1397.137282 146.117305 6.8 146.118 acetylcholine NA NA NA NA +VAR_236 147.0438115 147.0437379 147.0438716 70.03675457 69.7219683 70.4203558 17 17 0 4985886.13 4551428.11 3977937.694 4424584.938 4586521.166 4502531.432 4519373.463 4561629.633 2253606.484 2426559.962 2403166.492 1194582.515 1221440.687 1239425.842 625314.8438 623021.0505 601215.6216 2439.773676 6657.970931 9180.335525 3550.486047 2501.436266 7448.36061 147.0438115 0 147.044 Isocoumarin NA NA NA NA +VAR_237 147.0471741 147.0470544 147.0472032 91.44819656 91.11505713 91.78772859 10 10 0 142588.0678 131475.3783 53902.64064 112961.267 116149.144 112447.5357 97785.12824 115171.4324 45947.28043 37968.63254 41642.46447 35513.53278 18891.54646 18952.80261 10088.24887 10079.12931 6643.640946 0 0 0 0 0 0 147.0471741 0 0 NA NA NA NA NA +VAR_238 147.0632072 147.0629355 147.0640599 254.6956441 254.0116891 255.0381374 18 17 0 1304679.663 1213383.877 873015.1582 1089119.595 1111062.416 1103774.282 1192134.679 1121079.737 566375.9232 546384.2345 493857.3515 283396.624 257211.695 241172.386 119233.9018 148662.8648 140503.8312 9337.403445 563.8724023 1971.915327 0 0 0 147.0632072 0 0 NA NA NA NA NA +VAR_239 147.0761518 147.0760622 147.0762226 48.76259135 48.28156098 49.77836382 16 16 0 3319979.028 3434999.581 2844178.118 2955482.262 2870718.263 3303928.998 3490954.199 3116919.005 2830582.104 2903639.741 2877707.116 2488611.662 2556300.632 2359293.644 2430812.217 2584365.083 2530990.849 9071.644139 8527.456971 4133.940834 2193.125158 9365.550199 5420.199893 147.0761518 0 147.076 L-glutamine NA NA NA NA +VAR_241 147.112574 147.1125062 147.1126577 43.39830785 43.26916006 44.08904762 17 17 0 1724881.554 1483329.752 1406457.013 1695198.6 1736376.024 1678383.324 1710627.439 1639295.666 1223806.647 1321483.815 1302068.848 883451.2462 1047010.394 880824.0696 681006.6321 693032.1918 729898.1926 5828.904093 0 5920.861351 7086.559034 9555.520402 1022.571113 147.112574 0 147.113 L-lysine NA NA NA NA +VAR_242 148.0390438 148.0390128 148.0390825 82.7496495 82.32495821 83.05144754 11 11 0 116947.2533 124479.3659 78150.45101 90543.59829 111653.2185 111700.2378 103026.4201 139002.4604 83677.18009 85672.16302 60597.6671 68524.02588 66213.11218 74563.32991 53865.02121 69310.51952 61632.90084 48668.14594 61702.09332 35296.00458 34731.62296 62265.23983 45795.85368 148.0390438 0 148.039 Isatin NA NA NA NA +VAR_243 148.0471662 148.0469611 148.0472131 69.88651932 69.38534315 70.32982532 16 16 0 426718.8037 406930.992 360152.8197 443565.0799 426162.7476 372335.6474 391377.8228 430941.883 226864.4466 230380.2277 204127.1364 104508.3486 103083.7306 105588.706 52239.80161 44173.6961 44706.12184 0 720.8469673 0 0 0 0 148.0471662 0 0 NA NA NA NA NA +VAR_244 148.0601901 148.0601149 148.0602905 49.34801849 48.82045075 49.85072208 17 17 0 777133.6612 667895.2763 657907.1246 697623.2119 654183.956 648407.2926 677688.6538 729657.0262 542566.992 604928.2428 601043.1539 437140.9701 454785.5416 447401.538 382964.9919 400558.2535 419173.6485 5254.525302 9185.611633 2887.745185 0 6102.607483 2124.854054 148.0601901 0 148.060 "DL-Glutamic acid" NA NA NA NA +VAR_245 148.0965651 148.0965144 148.0966775 64.39842901 59.797177 64.91751934 20 17 0 483799.3851 439850.1814 257757.359 390461.0942 343091.1941 378266.0324 469855.046 473527.3294 273847.605 273262.6128 303150.3453 122078.0697 133099.3455 145309.8753 103100.3686 129186.578 110988.2142 42998.02052 40620.23028 49438.12355 36453.02738 25581.02438 36372.15917 148.0965651 0 148.097 "Serine betaine" NA NA NA NA +VAR_246 149.0182601 149.0182196 149.0183246 76.48794439 76.21920923 77.01682218 16 16 0 94884.92389 123232.1241 90504.73264 103460.1115 87489.30651 100594.0444 111334.5715 92407.37082 64853.30797 67677.88873 62685.34609 47286.82896 51654.42248 39898.02474 38303.46088 33724.14313 31688.56625 0 0 0 0 0 0 149.0182601 0 0 NA NA NA NA NA +VAR_247 149.0182688 149.0182198 149.0183046 92.14934867 91.66654553 92.4898783 14 14 0 84305.8744 84837.38802 71068.85631 92542.05048 81423.22968 88304.25117 83896.24306 71130.46135 65261.85496 59963.30902 50177.10677 39611.48976 45448.55508 37029.54964 13807.48222 22157.60879 17731.66042 0 0 0 0 0 0 149.0182688 0 0 NA NA NA NA NA +VAR_250 149.0594594 149.0594087 149.059516 126.3723424 124.6991713 127.5040325 17 17 0 742771.1095 664875.7852 498876.7259 672417.8871 684317.641 677558.2446 612351.3333 654051.7836 340593.1718 338622.5958 355550.1644 212061.1298 193461.4442 192069.8139 101227.1427 115811.7518 120567.9576 46169.60463 44403.09861 26864.62628 39988.2796 32803.98183 53031.11504 149.0594594 0 149.059 isochroman-1-one NA NA NA NA +VAR_252 150.0135124 150.0134451 150.0135665 47.14698107 46.66791152 47.70300973 17 17 0 1476452.331 1578660.953 1369218.264 1485686.686 1413336.839 1473688.506 1507053.014 1503736.651 1133518.232 1060601.261 1043551.978 639937.0084 719315.1651 668027.793 570265.1036 654250.3036 584108.8351 2675.551811 2662.498865 3656.37043 0 0 0 150.0135124 0 0 NA NA NA NA NA +VAR_254 150.0580412 150.057494 150.0581495 62.24058508 62.09243916 62.60353647 17 17 0 3255574.166 3569078.127 1737361.62 2935574.742 2893754.962 2939659.034 2783324.825 2782404.591 1591879.595 1585337.448 1702137.177 907861.4121 949612.9313 883394.3491 459736.4472 490191.1623 464808.3205 0 0 0 0 1143.078325 1910.935016 150.0580412 0 150.058 DL-METHIONINE NA NA NA NA +VAR_255 150.0771458 150.0771165 150.0771922 55.17561258 54.67694557 55.77579028 10 10 0 351738.9965 349666.4499 399783.447 394605.1078 388369.4396 347003.9713 393285.7724 366801.3007 230673.5723 279861.7096 233089.718 244510.8434 253770.2178 227371.7603 166995.6415 174239.3485 188631.2491 130832.5631 163969.7207 219611.4712 208059.3492 200706.8201 147126.3136 150.0771458 0 0 NA NA NA NA NA +VAR_257 151.0475439 151.0474983 151.047648 48.16531623 47.14467116 48.27214404 17 17 0 1546980.038 1229729.048 1037189.029 1228741.841 1294813.759 1312004.472 1236773.891 1280723.103 837003.2005 884823.1788 890791.2817 605193.6548 616885.2524 660590.5373 457071.1368 435584.5315 425561.4847 0 0 0 0 0 0 151.0475439 0 0 NA NA NA NA NA +VAR_258 151.061156 151.0610746 151.0612032 100.8920481 100.3467386 101.1868416 12 12 0 674464.535 561471.5802 470028.1959 541012.2092 521336.0307 515474.0047 520287.5721 589262.1072 313621.3099 310229.9386 383075.3205 278491.3077 235525.2042 261666.6602 209036.0672 202404.7101 233018.9813 147052.1476 157310.4429 216646.8816 208166.9846 199991.4121 153807.4525 151.061156 0 151.061 9-Deazaguanine NA NA NA NA +VAR_260 151.0965407 151.0961882 151.0967523 85.79222384 85.59098108 86.36941359 13 12 0 237051.1651 158761.5232 199675.3569 201697.0911 158362.5484 151373.5227 191188.0149 214458.1231 92048.46331 115517.3212 111992.5938 111509.0224 110292.4776 62264.67724 71045.87063 86770.34394 113079.373 78232.91595 50969.9184 33965.7096 42981.63254 23929.47541 75001.44257 151.0965407 6.6 151.096 "TRIETHYLENE GLYCOL" NA NA NA NA +VAR_261 152.031561 152.0314944 152.0316097 48.15826497 47.25758152 48.76430775 17 16 0 710809.1475 659240.3103 568740.3995 654931.4415 581618.0665 677164.4932 693496.1288 546403.973 438869.3511 453885.9334 514867.8326 311403.037 306586.2109 315433.6504 217194.0902 250854.5509 190908.3192 0 0 0 0 0 1033.852505 152.031561 0 152.032 "Sodium L-pyroglutamate" NA NA NA NA +VAR_262 152.0703486 152.0702925 152.0704012 172.7947122 171.0256231 174.2685854 17 17 0 9516670.464 8436079.874 6500027.808 8274397.624 8411504.12 8235531.465 8382999.042 8190242.344 4147825.426 4212821.309 4174607.797 2128586.333 2090180.03 2125770.205 1101423.345 1066771.95 1064305.778 86846.51833 68030.35397 78534.35298 72260.15166 84580.73541 80158.62896 152.0703486 0 152.070 875-74-1 NA NA NA NA +VAR_263 152.0703507 152.0702629 152.0703783 94.10184027 93.72324871 94.53905525 17 17 0 5863437.116 5086474.916 4136536.462 5243417.085 5172173.199 5235423.375 5260553.647 5201204.818 2424110.565 2439185.777 2472112.444 1259500.419 1257105.903 1301912.833 702760.7118 679056.8782 694199.6724 143733.2098 137703.529 113349.3652 135712.7886 135493.8309 120458.0732 152.0703507 0 152.070 875-74-1 NA NA NA NA +VAR_264 153.0655974 153.0655536 153.0656638 79.63615633 79.24643923 79.75759763 17 17 0 14666352.72 13190587.3 11728621.08 13327974.73 13226821.88 13297469 13052696.11 13184132.61 7510747.667 7409570.318 7497115.762 4099727.601 4063172.788 3961138.023 2073026.293 2020719.694 2065404.989 188665.2246 185011.0367 172508.2441 172395.3321 175199.5384 162073.3944 153.0655974 0 153.066 N-(Hydroxymethyl)nicotinamide NA NA NA NA +VAR_265 153.0736921 153.0735832 153.0737687 94.01777558 93.72324871 94.65667418 15 15 0 493391.1182 439975.6733 318769.0505 434644.8091 414221.1224 449682.5926 432681.3795 436199.7736 190238.8389 185628.8674 192641.3742 86686.57494 80102.30147 91985.90221 47252.84277 37627.3236 44345.37596 0 0 1791.7086 0 1130.18385 0 153.0736921 0 0 NA NA NA NA NA +VAR_266 153.0737019 153.073596 153.0752944 172.7678708 171.0256231 174.2685854 16 16 0 821979.5534 730446.0874 569176.2784 732123.9786 719469.2031 730202.6236 744251.6473 716709.0627 363754.7523 364107.2336 351542.2268 252657.9055 155126.3208 168533.989 86074.64446 81883.22657 80647.04318 610.3947432 677.6642582 0 0 1195.385263 0 153.0737019 0 0 NA NA NA NA NA +VAR_269 154.0495559 154.0490835 154.0496479 77.46312058 77.19816086 78.05885121 17 17 0 1061877.949 1170643.95 826013.7999 939003.9638 931543.3556 1006394.005 978060.8588 986701.706 469631.1886 466685.8481 444955.6694 199887.9332 212999.1287 194517.5927 90494.55376 88643.05755 98164.41641 39311.07482 48353.10889 33996.68639 27452.08682 42410.35637 41585.42583 154.0495559 0 154.050 2-Nitroanisole NA NA NA NA +VAR_270 154.068928 154.0688602 154.0700228 79.6605444 79.40011079 79.79557283 17 17 0 1119559.458 1017201.391 880082.0629 951282.5412 1013214.833 951159.3217 962846.3686 972290.0403 531343.3938 543335.2979 527079.1043 327959.3759 285120.8046 281862.6354 159039.9921 152053.9431 128294.2871 0 989.0936875 0 635.4413666 0 0 154.068928 0 0 NA NA NA NA NA +VAR_271 154.083606 154.0835318 154.0838297 82.79915093 80.20775018 83.05172496 12 11 0 641799.127 461602.9203 485424.9464 506728.6905 477718.2958 493068.0806 515751.8287 506073.0798 191592.1173 161047.8317 183966.0568 64039.5659 50190.86197 58492.89316 7042.298547 11169.59626 8769.136159 0 0 0 0 0 0 154.083606 0 0 NA NA NA NA NA +VAR_272 154.1223586 154.122324 154.1224348 275.0385027 274.68607 275.4482019 12 12 0 128582.2297 106068.0486 84058.00188 105181.4747 96750.31969 107451.22 97154.83779 98066.66858 41193.6049 53755.65583 50350.28865 31121.79448 28157.38148 34157.38283 30092.4456 24761.61174 24391.73116 7484.827911 12571.52365 13809.64061 10753.522 4809.179355 6869.448327 154.1223586 0 154.122 "Phenyltrimethylammonium hydroxide" NA NA NA NA +VAR_277 156.0765016 156.0764096 156.0765705 45.01425299 44.47260812 48.09798395 19 17 2 4162670.166 3760152.063 3273050.943 3799765.344 3695722.971 4146723.064 3718957.167 3658307.674 2856198.722 3096757.374 2986056.259 2186211.415 2189996.028 2143867.44 1641899.552 1760139.675 1480968.81 92195.18233 73904.07876 93712.63948 112663.4651 141374.3861 113317.016 156.0765016 6.4 156.076 L-histidine NA NA NA NA +VAR_280 157.0757702 157.0757075 157.0758303 254.7586575 254.4198714 255.0381374 11 11 0 156949.8449 138101.7781 111370.0951 135707.4833 91698.82156 127908.5867 120686.6739 138103.8117 59070.98608 63333.68842 70602.13816 37326.34287 40894.88986 30836.8288 18643.63046 20526.6845 16660.2928 0 0 0 0 0 0 157.0757702 0 157.076 3-Indoleacetonitrile NA NA NA NA +VAR_281 157.083249 157.0831982 157.0836121 140.7062306 140.2932059 141.1505874 9 9 0 76562.11287 73077.32245 68194.3801 68495.79654 68524.94307 75685.87146 68346.13459 65937.60889 22600.83965 24949.57811 37554.78007 13541.33201 8548.711082 13032.10154 8264.223355 4168.513686 3272.396305 0 0 1472.544397 640.8269102 0 0 157.083249 0 157.083 "MELAMINE FORMALDEHYDE" NA NA NA NA +VAR_282 157.0832878 157.0832283 157.0836492 165.2822579 163.1965369 167.0133432 12 12 0 209634.5775 194914.0618 170173.0386 192515.3214 184927.8042 178482.9017 180177.4606 176873.707 82386.98472 88677.37602 71468.05108 36804.10684 35776.15032 43284.34612 14402.21215 16406.0773 13854.16599 0 0 2351.501802 1117.030706 2572.050198 0 157.0832878 0 157.083 "MELAMINE FORMALDEHYDE" NA NA NA NA +VAR_285 158.1172769 158.1172241 158.1173557 56.79354723 56.45446976 56.94172056 17 17 0 1649432.453 1573772.402 1420420.88 1511475.345 1592565.395 1482488.017 1434703.36 1466211.333 840526.4333 831145.5412 883399.6954 494473.2346 432277.0716 445872.8476 239357.3335 244011.3386 215647.3996 7350.522451 10235.50224 9373.184985 10176.81782 10743.49209 6687.90298 158.1172769 6.3 158.118 Acryloylcholine NA NA NA NA +VAR_286 158.1173077 158.1172195 158.1173549 250.9223476 250.714447 251.6289772 9 9 0 114730.6835 82788.28093 250874.384 130948.6094 111860.8539 159994.215 101026.449 109905.2064 119911.3158 51877.29496 141492.0579 72724.0071 76368.74813 69958.18296 32711.71385 44631.95893 40131.23591 25807.35378 23954.11777 37481.23071 37425.81418 44961.89849 21782.69738 158.1173077 6.3 158.118 Acryloylcholine NA NA NA NA +VAR_291 159.0274626 159.0273717 159.0275237 59.50021321 59.02221187 59.67491154 17 17 0 1243067.684 1177247.306 846936.7728 1068345.471 1046022.328 1127484.143 1097355.566 1100995.6 533462.5791 584196.948 579513.3075 319705.0497 302460.5627 281505.5005 148681.9771 158456.8523 139985.9839 0 0 643.9969953 0 0 0 159.0274626 0 0 NA NA NA NA NA +VAR_292 159.0761657 159.076105 159.0762265 49.24135314 48.70250704 49.84273149 17 17 0 1030887.213 1026912.724 975972.7675 1084493.289 1038996.93 1024716.995 1136513.239 1058973.844 890316.5504 922641.861 870450.1481 800950.7375 733273.3558 692001.5684 654722.6478 769637.6109 690388.4263 20154.08723 17992.21777 14549.55553 34311.53773 38417.75291 20635.05736 159.0761657 0 159.076 oxiracetam NA NA NA NA +VAR_294 159.0914142 159.0913425 159.0915338 254.6459604 254.0811791 255.0381374 17 17 0 3177622.7 2902586.281 2211442.269 2939012.719 2919576.955 2760242.95 2823418.255 2748293.913 1377223.958 1382299.459 1357375.03 667759.3701 699047.3611 689584.4054 345935.1676 318913.1896 317094.5813 0 0 0 0 1806.507355 0 159.0914142 0 159.091 2,3-Diaminonaphthalene NA NA NA NA +VAR_298 160.0342783 160.0342253 160.0345791 50.37218746 50.24443792 50.96469554 14 14 0 1027401.452 850838.5338 555487.6404 783019.0708 745703.0325 786492.7813 772356.4959 810018.8753 372084.2515 332215.2589 319142.846 152501.2036 137827.4278 184008.927 75524.50962 56970.8176 81200.83065 0 0 0 0 0 0 160.0342783 6.2 160.035 "Dihydro-5-azaorotic acid" NA NA NA NA +VAR_299 160.0754512 160.075345 160.0754795 254.6459604 254.0811791 254.9731768 17 17 0 891818.8958 807662.5284 620002.719 699720.7675 777090.1756 739499.0383 763654.6375 757109.6589 358420.3317 363456.741 360557.3446 170327.7202 173760.395 160444.2962 80536.52811 92733.14458 95598.50256 7809.952298 10362.10057 10784.51766 8714.508078 6286.015321 8171.918966 160.0754512 0 160.075 1-Amino-2-naphthol NA NA NA NA +VAR_300 160.0947735 160.0946991 160.0950888 254.7453277 254.0116891 255.0381374 15 15 0 351689.9768 277426.8904 217902.3862 288447.0607 301988.8611 234275.0142 281079.1195 301314.8975 123356.2616 127940.0732 106639.0068 73864.5936 67115.19138 56733.54121 32339.98854 26936.36831 32057.14158 0 0 0 0 0 0 160.0947735 0 0 NA NA NA NA NA +VAR_301 160.0965787 160.0965032 160.0966278 49.29409658 47.62914857 50.38879384 16 16 0 496399.2283 383516.4052 383509.4764 455310.3373 473819.7962 463199.847 511634.6133 505137.2667 499354.2032 442485.7341 504236.0494 474902.6601 381894.523 336157.7337 274298.8273 287550.9992 252598.5509 2199.879564 2899.122406 0 881.2567743 1163.345925 0 160.0965787 0 160.097 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium NA NA NA NA +VAR_302 160.1077913 160.1076934 160.107879 69.23532824 68.72701249 69.54885292 16 16 0 446708.8235 527648.4694 430004.1392 481043.6116 470716.7025 475973.592 484841.5176 489453.1733 250245.2049 255390.5707 264577.5914 118020.0972 118404.5058 111447.8895 47389.86491 54668.59497 46172.14115 0 0 0 895.8956896 0 0 160.1077913 0 160.108 "delta-Guanidinovaleric acid" NA NA NA NA +VAR_303 160.1329365 160.1328989 160.1330541 55.15842892 54.70864439 55.23675055 17 17 0 7365621.234 6630873.254 5403392.493 6689800.448 6556843.843 6517841.812 6422416.617 6418326.105 3321221.027 3411079.03 3510078.364 1774044.821 1711474.468 1789577.424 925454.4874 911866.9972 857198.1775 0 0 1116.721728 0 0 0 160.1329365 0 160.133 "2-Aminooctanoic acid" NA NA NA NA +VAR_304 160.1693185 160.1692761 160.1693579 290.7036812 290.5066959 291.0859199 9 6 3 95558.30507 81152.43801 79573.48247 80217.13528 84879.54788 91268.71261 87935.31233 96000.08399 40880.02923 54002.40231 41362.08622 27340.46481 32725.67445 27967.50921 23072.34268 16746.19992 15661.88597 77545.75174 83999.93274 87358.98628 3033.325953 4867.769913 2984.235337 160.1693185 0 0 NA NA NA NA NA +VAR_307 161.0182242 161.0181957 161.018266 108.5782089 108.1197353 108.9845401 10 10 0 136883.8611 74317.20736 8335.13304 84526.55082 71928.26762 80159.26456 72835.74549 77723.67572 28027.26977 35547.17839 43403.27702 10264.90126 14767.0912 20939.56661 7477.436906 5501.012545 3888.686534 857.0564963 688.0222262 0 0 0 0 161.0182242 0 0 NA NA NA NA NA +VAR_308 161.0221772 161.022128 161.022233 322.0710913 321.7812556 322.2972569 11 11 0 163666.752 372622.6616 225380.3626 295762.0453 284808.7634 243516.1913 263438.1542 272880.6627 113825.9455 124525.609 132649.6241 49146.26141 60027.94422 59005.30113 20550.16702 24585.04589 28492.7934 879.5243847 0 0 3815.948413 5848.532877 2908.388906 161.0221772 0 0 NA NA NA NA NA +VAR_310 161.0376624 161.0375363 161.0377193 53.60273597 53.26578381 54.14668298 14 14 0 494210.9498 263939.6851 0 441290.7093 463515.197 373323.3326 457841.461 367267.7195 194247.5841 195668.7285 204006.6961 105407.6794 104433.0522 136551.0627 39445.94295 50908.56281 53057.77365 0 0 0 0 0 0 161.0376624 0 0 NA NA NA NA NA +VAR_311 161.0706306 161.0705222 161.0706983 377.0470834 376.7388859 377.31274 9 9 0 491544.3937 281749.0028 159130.172 328828.7482 316600.4947 288998.1455 272923.3123 323346.9667 105010.651 98977.55868 92012.9457 30881.18454 41572.62769 42696.76217 16346.80813 16666.00971 13444.23305 6343.907983 8309.972366 9367.18776 6752.123339 5656.247078 13450.63295 161.0706306 0 161.071 2-methylquinazolin-4-ol NA NA NA NA +VAR_312 161.1362818 161.1361823 161.1363562 55.16402312 54.68732038 55.30939272 16 16 0 493708.7126 423175.632 381889.2052 488927.2825 541375.7073 397213.791 464549.1438 385026.0862 260016.3382 262514.7149 282759.0731 116932.7485 111749.3092 132518.3796 66963.75743 67700.47553 66939.19538 0 0 0 1039.059237 0 0 161.1362818 0 161.136 1-NONANETHIOL NA NA NA NA +VAR_314 162.0134627 162.0133603 162.0134988 57.35703163 57.23798937 57.39434957 9 9 0 330200.1859 266433.4209 195013.2932 277827.816 252260.4092 289845.1236 259458.9356 292448.241 116569.2603 102099.8194 87719.87235 20913.75568 38824.75085 39663.89567 12582.09041 10385.55371 10446.29914 0 0 0 0 0 0 162.0134627 6.2 162.014 Clomethiazole NA NA NA NA +VAR_315 162.0498728 162.0497698 162.0500102 55.22813597 55.08436302 55.69125343 17 17 0 3669898.191 3226558.586 2586590.624 3093448.88 3329357.757 3370672.695 3038315.433 3089408.064 1359891.485 1280070.663 1247901.867 522754.3082 525109.0252 540128.8483 211856.1821 195830.1882 224661.6744 0 0 0 0 0 0 162.0498728 0 0 NA NA NA NA NA +VAR_317 162.0758106 162.0757818 162.0761651 55.69683124 55.22448557 55.95044966 13 13 0 118478.4219 174409.6055 361403.7304 209008.4805 227262.2052 209889.5955 207244.1597 223136.9336 161530.572 127793.6348 153758.6928 86750.70919 105786.0722 100095.3758 47327.09989 67453.52868 63687.58885 20553.69981 0 0 61203.00519 71620.12749 97081.27236 162.0758106 0 162.076 "2-Aminohexanedioic acid" NA NA NA NA +VAR_318 162.112194 162.1121336 162.1122506 48.70342434 47.8317163 49.31345813 18 17 1 137274419.2 136155171.7 119068340.7 131227224.6 132050290.1 136295415.4 132351377.5 132190803.4 111189460.5 112897612.2 113636780.3 84548888.25 83229087.65 84613558.13 59797384.94 58445937.23 57001936.31 30966.02801 43040.68817 42841.74512 32205.44293 17702.76014 27011.25766 162.112194 0 162.112 DL-Carnitine NA NA NA NA +VAR_320 163.033883 163.0338274 163.0339357 193.3753953 192.2736328 194.9304297 13 13 0 107158.5649 110473.8926 86981.80444 107005.5346 103734.9094 97715.72863 92498.33214 113807.7086 59717.88788 57839.07408 54018.18347 27030.52377 29233.8266 27141.13617 10041.7112 6283.252357 16476.64512 0 0 0 0 0 0 163.033883 0 0 NA NA NA NA NA +VAR_325 163.1155176 163.1154578 163.1165571 48.70434165 48.21830024 49.31345813 17 17 0 10388390.89 10381744.83 9306957.991 10180012.83 10233569.15 9792851.261 9912660.406 9830567.88 8717155.696 8690023.271 8305021.308 6647584.977 6403485.871 6407803.559 4467035.377 4528491.507 4553001.131 1399.727622 0 0 1205.917333 0 0 163.1155176 0 0 NA NA NA NA NA +VAR_327 164.0291187 164.0289641 164.0292379 48.15826497 47.25758152 48.76885884 17 17 0 3001013.073 2778070.552 2444634.182 2717889.058 2728109.748 2747548.493 2985788.619 2621984.585 1857735.981 1900306.861 1780423.827 1308224.258 1237478.279 1271684.229 774147.8014 881330.2367 863008.5599 1888.1882 0 0 1134.533811 0 0 164.0291187 0 0 NA NA NA NA NA +VAR_329 164.1172413 164.1163691 164.1176069 48.7013179 48.15826497 49.24845653 17 17 0 842059.695 1101836.908 761427.3275 615713.3749 689916.9257 824602.1138 695686.3796 979350.1015 576130.7863 599237.7289 597419.53 556419.1471 538194.7569 464429.9656 269573.354 383859.5327 365569.6256 709.1896278 1519.085884 0 0 0 0 164.1172413 6.1 164.118 3,3-Dimethyl-1-(o-tolyl)triazene NA NA NA NA +VAR_330 164.9202149 164.9201417 164.9203003 55.47738662 54.09479607 74.34098386 18 17 1 7693721.918 6010301.015 9537235.605 7747844.221 7870375.155 7951469.784 7656870.197 7618037.356 3906199.737 3806697.624 3903835.257 1520472.498 1573129.003 1639676.874 636520.4616 599330.4262 581253.9002 68978.8089 54692.87608 80096.5655 296779.7016 321478.585 232075.8756 164.9202149 0 0 NA NA NA NA NA +VAR_331 165.0131302 165.0130996 165.0131778 54.34635426 46.54867217 55.23675055 10 10 0 392362.7421 333630.8034 223768.7529 310285.4132 385658.8162 362173.2522 344567.3963 309683.9636 134610.6494 175020.0296 192012.9881 106627.6047 39416.01736 104186.0617 30448.29417 40844.01922 16131.59819 0 715.4005583 0 0 0 0 165.0131302 0 165.013 1,1,1,4,4,4-Hexafluoro-2-butene NA NA NA NA +VAR_332 165.0543573 165.0542649 165.0544252 70.21751151 69.81107986 70.4203558 17 17 0 20907590.98 19000735.87 16500292.66 19132341.45 19220418.87 18595612.49 19253265.74 19417244.51 9851911.564 10110864.34 10220759.54 4950611.385 5296247.815 5212231.613 2608420.122 2640463.107 2549697.507 39627.46722 46489.41497 27404.02259 17989.57468 10499.38952 14980.36205 165.0543573 0 165.054 "3-Hydroxycinnamic acid" NA NA NA NA +VAR_334 166.0495962 166.049554 166.0496737 82.65459331 82.20701277 83.46896965 12 12 0 111040.5106 104529.6391 87157.08113 94928.53122 82461.8331 87229.6836 112879.6813 100638.1578 43277.43439 57321.63589 45624.26875 26406.50581 35521.53001 32369.52469 10298.23715 11236.61539 11659.69692 11508.30784 9752.999189 4448.251219 2022.245804 5969.732364 4984.008274 166.0495962 0 166.050 "4-Nitrophenyl vinyl ether" NA NA NA NA +VAR_335 166.0576818 166.057599 166.0587274 69.88692033 69.69589742 70.4203558 17 17 0 2058523.111 1812644.538 1615894.599 1789297.879 1844856.565 1791054.984 1892791.047 1873183.727 949079.3601 987091.5516 988785.0768 473498.5675 518059.7135 477669.715 225404.7064 266822.1444 241832.1992 0 0 0 921.1331274 0 0 166.0576818 0 0 NA NA NA NA NA +VAR_336 166.0720397 166.0719028 166.0721173 92.79899863 92.62793164 93.02478675 13 13 0 295905.691 234429.5295 241392.5294 240533.6173 205100.9246 210892.9805 248612.0529 272599.8074 113113.6348 119652.3291 92496.01831 41770.07206 60119.48515 63179.71377 32028.26281 47672.2479 29450.51808 7405.539231 13938.97661 31215.83257 13274.27011 25788.73212 9131.72904 166.0720397 0 166.072 1-Methylguanine NA NA NA NA +VAR_337 166.0720467 166.0719651 166.0721137 58.20705597 57.55395261 58.4748891 17 17 0 884494.9621 905749.655 707888.7188 924206.0483 885651.1934 885511.5788 877420.1428 909425.5028 596205.6735 581308.6776 594784.4202 347998.9685 347428.3048 342345.0879 186186.0011 183018.6954 186151.1611 2203.682181 5282.281453 15816.494 4407.175006 9695.280015 2900.875505 166.0720467 0 166.072 1-Methylguanine NA NA NA NA +VAR_338 166.0838757 166.083527 166.0842501 51.99111582 51.50401227 52.54144982 17 17 0 4387982.833 4177000.761 3735743.505 3810864.727 3641077.193 4221181.413 4013157.06 3901832.842 2242441.998 2213560.588 2183916.562 1184146.509 1188407.695 1166059.336 450682.7823 539510.7806 575157.6552 2841.549804 1166.349513 7433.712138 6237.918434 6869.853352 1372.477833 166.0838757 0 0 NA NA NA NA NA +VAR_339 166.0859824 166.0859256 166.0860368 126.3723424 125.2480072 127.5040325 17 17 0 38922167.13 34489593.8 27597067.08 34793303.81 33738332.05 34531373.18 33859544.55 33697731.83 16284204.11 16629772.25 16534032.32 8310672.344 8149651.706 8242577.051 4169342.197 4168979.913 4087277.291 107714.5308 106558.8631 101501.7158 82639.76465 89897.74172 86680.46488 166.0859824 0 166.086 L-phenylalanine NA NA NA NA +VAR_340 167.0311907 167.0311403 167.0314365 60.08341699 59.93779442 60.6502333 9 9 0 294939.3654 266593.5773 243938.2033 280654.3951 259439.6093 288362.0762 311138.6283 317144.3965 110518.0766 93249.92621 93480.58261 18731.89538 23709.64098 22615.08673 1026.228478 0 8982.924101 0 0 0 0 0 0 167.0311907 0 0 NA NA NA NA NA +VAR_341 167.0560177 167.055876 167.0561009 105.2303569 104.2302587 105.7969335 15 15 0 339845.8651 302808.2666 251115.8907 302533.3836 300432.0002 291270.8255 331216.5146 336321.4353 159829.1175 159838.5367 131139.4433 82530.0811 74967.75085 87232.92458 45296.98547 43924.95996 32123.63037 9836.54555 9591.717668 7704.245734 9209.318122 7635.105118 11584.60945 167.0560177 0 167.056 3-Methylxanthine NA NA NA NA +VAR_342 167.0560268 167.0558694 167.0561395 86.89649952 86.69031957 87.21581783 15 15 0 332798.242 337224.5889 250667.9395 320302.4741 295716.5239 331895.8112 329132.6303 324054.3548 124498.2665 133092.9654 154078.6269 58913.85681 62066.77142 60819.39442 31096.29531 44756.62814 32932.4021 9584.094689 4644.170738 4942.409221 8744.414726 6692.998995 7574.131899 167.0560268 0 167.056 3-Methylxanthine NA NA NA NA +VAR_343 167.0596735 167.0585029 167.0601001 69.88692033 69.48926 70.4203558 13 13 0 150985.3376 157228.8528 135573.9609 91356.68838 101865.4661 135837.8286 83362.54406 163426.1184 31330.23679 36468.72054 55954.88864 34401.75054 33429.71068 17826.79362 2526.406803 8967.431464 22258.74606 0 0 0 0 0 0 167.0596735 6.0 167.059 SCHEMBL80286 NA NA NA NA +VAR_344 167.089327 167.0892472 167.0905436 126.3723424 124.6991713 127.5040325 17 17 0 3934131.716 3448150.412 2881491.399 3487466.072 3304977.044 3600697.901 3466848.388 3386656.927 1638313.075 1637345.038 1635168.966 839185.9752 805551.034 774061.4934 405078.4574 398856.0084 436545.2113 0 1299.613044 0 612.1012921 976.999302 1237.469344 167.089327 0 0 NA NA NA NA NA +VAR_347 168.1016086 168.1015631 168.1016823 62.05340844 61.67218147 62.25767096 17 17 0 3044659.172 2851251.865 2325846.703 2963689.872 2824299.334 2690149.27 2743388.258 2856262.726 1553664.507 1615659.729 1595760.379 834573.4479 859128.4758 805181.5176 434685.9719 451090.9944 435122.3924 11848.10578 24654.27919 7377.447826 19140.74404 22013.67591 14348.84069 168.1016086 0 168.102 3h-phenylalanine NA NA NA NA +VAR_348 169.0353259 169.0352788 169.0353963 56.25941857 55.79776599 56.8543896 17 17 0 7675438.663 7764348.388 6567187.965 7185317.814 8168979.729 7344551.99 7242256.548 7093389.536 5527731.444 5385534.033 6113966.45 3775261.053 3690325.239 4077740.68 2241629.308 2192754.558 2172978.952 0 1251.621834 1250.985956 1570.125074 2173.881939 3180.945702 169.0353259 0 169.035 "uric acid" NA NA NA NA +VAR_349 169.0580827 169.058005 169.0581466 48.16518383 47.25758152 48.63395131 17 17 0 2179097.197 1949910.094 1836383.047 1984459.414 1986185.056 2056650.498 2058322.468 2058028.842 1427299.237 1606313.326 1486416.164 1028958.605 1052571.105 1037022.473 828057.554 806933.2422 796053.0185 4237.174994 3362.956457 2062.485625 4483.277282 2427.887205 0 169.0580827 0 0 NA NA NA NA NA +VAR_350 169.096871 169.0967645 169.0969319 118.2679384 117.4621257 119.1871411 15 15 0 291180.3277 250667.355 204154.7592 261631.2887 274538.3541 234629.1396 250039.3248 246021.9438 132433.024 131921.818 110629.5333 73523.93767 71554.41943 57617.99075 38583.63126 45462.52049 36573.04876 16997.15356 14271.43657 11006.68411 12947.79465 22801.57159 9762.006341 169.096871 0 0 NA NA NA NA NA +VAR_351 169.9855499 169.9854829 169.9856389 48.15826497 47.31523326 48.71151363 17 17 0 799019.8275 714977.8421 713667.0736 598542.3735 646437.3248 726858.305 719680.7539 601247.7927 562482.8039 508851.812 499763.283 341981.9006 304785.1524 342501.051 283257.0744 255304.0999 324307.3814 0 0 0 0 0 0 169.9855499 0 0 NA NA NA NA NA +VAR_352 170.0386871 170.038644 170.0390065 56.2700477 55.85327291 56.79303829 16 16 0 345555.9657 327145.4982 304069.5868 276609.2816 373990.2608 297089.0297 338361.9368 287466.28 270649.3411 243600.7514 275102.9379 161998.0598 166690.2796 213831.6423 98202.71023 97973.0635 109935.5733 0 0 0 0 0 0 170.0386871 0 0 NA NA NA NA NA +VAR_353 170.0597564 170.0596205 170.0598232 254.6362915 254.0811791 254.9731768 17 17 0 4316158.018 3891053.672 2978548.771 3734277.026 3786290.765 3695011.977 3776015.603 3603113.617 1859124.82 1794074.957 1766057.091 911351.9763 917624.8475 880635.0491 447624.4285 448092.2168 441503.7824 2463.632118 2229.81867 0 2693.904674 1170.902614 1346.09371 170.0597564 0 170.060 pyranoindole NA NA NA NA +VAR_354 170.0921299 170.0920659 170.09338 46.77844101 45.54827069 54.09413662 19 16 0 1427262.127 1200569.546 622509.6214 1416390.779 1348735.118 1187953.622 1371680.411 1333065.021 1187486.652 1229291.683 1149667.753 1492830.199 887480.5349 749119.7635 677359.2981 699788.3116 599949.4683 1264.72378 3614.722216 4689.333184 9421.786725 1196.193799 798.772069 170.0921299 0 170.092 3-Methyl-L-histidine NA NA NA NA +VAR_357 170.9764424 170.9762388 170.976518 62.25767096 61.96064795 62.71299766 17 17 0 235184.3493 235059.6291 214054.1738 232246.0283 232271.6136 216037.2905 220895.9992 215441.5866 208857.7022 208670.9893 243707.5092 147576.6192 183688.6235 177080.5403 145770.9577 159121.4785 140096.9599 9112.581166 8312.056326 9564.777237 1967.574466 3739.111412 3729.845924 170.9764424 0 0 NA NA NA NA NA +VAR_359 171.0065411 171.0064792 171.0066754 322.0723262 321.6989103 322.450975 17 17 0 599587.001 1265974.725 801620.1578 1013170.498 1043984.743 929954.9299 913045.9903 881430.7308 485894.8547 385046.0526 431692.1121 203806.1839 201542.5962 200501.9218 91921.13326 104377.7332 95474.61284 0 651.1209192 0 37686.17612 31027.15429 34054.03268 171.0065411 5.8 171.006 NA NA NA NA NA +VAR_360 171.0631641 171.0630279 171.0641349 254.6013738 254.0811791 255.3689841 18 17 0 474030.3495 417406.0447 282151.9085 389541.8644 388303.7569 373673.9029 405578.0058 426839.9274 192050.7474 172184.3276 173101.29 94919.5603 88296.70889 89139.78006 40032.24074 37022.034 46983.74507 1127.936434 0 0 0 0 687.7917797 171.0631641 0 0 NA NA NA NA NA +VAR_367 172.1329058 172.1328575 172.1329754 58.9578676 58.42288487 59.47542845 17 16 0 725328.2411 646539.4046 498828.7993 609526.1674 605849.2066 724576.313 601696.8905 654838.4258 361536.7429 344571.5643 275538.677 195906.5212 188093.971 199319.0916 130442.6516 132722.8466 137540.5415 66380.90674 78182.93029 62534.60087 66993.4313 67545.64758 70911.14426 172.1329058 0 172.133 "Ethyl 1-methylpipecolinate" NA NA NA NA +VAR_368 172.1329104 172.1328375 172.1330351 274.9402687 274.6086657 275.6607455 16 16 0 583589.1903 513127.1367 398901.6372 475964.0315 481964.7867 498142.555 471262.1908 470538.0748 260509.9863 261310.4751 299354.5338 146756.3231 151605.6093 151945.4512 99458.52408 147084.0952 126011.3149 82724.26687 108112.0705 63942.73102 70896.24704 73505.29312 85611.08738 172.1329104 0 172.133 "Ethyl 1-methylpipecolinate" NA NA NA NA +VAR_372 173.0035517 173.0034505 173.0035962 322.0717087 321.7812556 322.2972569 12 12 0 186931.908 411507.0691 234911.8358 310833.7623 317594.7632 302351.7591 282322.8463 278072.4845 152692.0056 127989.3288 146258.9671 62574.44899 56245.94151 59057.69249 35221.63101 34447.13684 30745.00363 1331.574077 0 0 2351.798773 6990.742279 1571.555548 173.0035517 5.8 173.003 SCHEMBL600792 NA NA NA NA +VAR_374 173.0706401 173.0705838 173.0708353 368.3148613 367.9811374 368.5421734 12 12 0 227303.4166 220712.5381 589208.9927 330864.6223 383298.7899 302477.8505 316208.7794 303872.5229 126077.0091 143477.9112 143096.074 50222.37905 51807.64051 52226.99563 18405.49752 17230.02159 21874.89702 2992.652087 1709.257931 5162.97344 43025.52638 52855.48986 36354.07484 173.0706401 0 173.071 isoquinoline-1-carboxamide NA NA NA NA +VAR_375 173.078152 173.0780847 173.0783994 74.73500104 74.15911937 86.11578217 14 12 0 405179.5881 333126.2606 186506.3119 229172.4265 389620.4224 309695.391 363276.1073 384562.8647 199846.8098 123452.3784 191714.2953 107233.2472 112473.9187 85433.45714 55928.52946 70741.69596 72801.36997 14337.37587 8665.243591 12552.04981 14699.76348 5140.15981 5116.652037 173.078152 0 0 NA NA NA NA NA +VAR_377 173.472842 173.4726897 173.4729291 46.73540618 40.60081216 48.09798395 16 14 2 1348604.582 1346573.257 1164850.486 1409189.8 1297869.419 1311454.882 1442798.867 1310706.868 945131.477 999749.8251 920524.2763 699696.8426 773188.3161 745458.169 555490.9774 647396.3816 693488.7728 282574.0206 301094.4371 261748.538 535293.5832 512501.1752 462820.954 173.472842 0 0 NA NA NA NA NA +VAR_378 174.013462 174.0134412 174.0135224 64.92576808 64.79914429 65.08462105 10 10 0 228010.6615 248144.0771 177587.7167 212316.5963 214356.884 204260.396 204923.2274 208718.6189 78561.12492 82802.52778 108832.585 40886.11681 47869.3748 44531.50244 25575.78041 25030.41148 17693.80593 2643.299333 2869.49402 0 0 0 0 174.013462 0 0 NA NA NA NA NA +VAR_379 174.0522744 174.052189 174.0524294 172.6183304 171.9777852 174.8248314 11 11 0 72038.78085 61935.53025 45613.71548 56756.75646 59837.00334 56219.61178 60403.08512 53372.57844 22598.45571 24575.46489 21866.43222 12916.91942 8442.608109 8780.142176 4503.527302 1127.716413 5751.632715 0 0 0 0 0 0 174.0522744 0 174.052 "Tetramethylammonium perchlorate" NA NA NA NA +VAR_380 174.0546425 174.054471 174.0547183 127.6364464 125.7968426 129.1377983 14 14 0 310208.7879 162672.3308 134710.5661 172412.3861 214837.987 186497.6395 191483.028 217674.626 86784.28323 97318.51179 117253.5864 69945.92483 56145.88278 43000.48191 24350.65232 30719.26616 14523.06483 5463.925253 5587.681465 998.3660671 2697.434418 3002.887234 0 174.0546425 0 174.055 1-NITRONAPHTHALENE NA NA NA NA +VAR_381 174.123419 174.1233353 174.1236996 77.35065014 76.34120245 78.5765511 16 15 0 1176789.751 1159195.014 946599.2673 1105570.075 1078471.078 1140991.344 1083394.125 1101101.542 528705.0245 553824.7883 550709.476 256781.4262 247362.4553 264902.3769 116382.3852 121223.7232 121778.7042 1698.438285 2493.609938 2317.434091 0 1064.617262 0 174.123419 0 174.123 n-iminoethyl-l-ornithine NA NA NA NA +VAR_383 175.0076037 175.0075416 175.0076807 126.4684272 125.2480072 127.5040325 17 17 0 348751.2518 334933.2739 291948.9603 319856.6324 335897.5676 316716.2491 329224.7662 370558.6025 264023.9932 221041.9781 227283.7513 142707.0656 142374.6408 136274.7445 76096.17499 75991.22843 74620.9872 0 0 0 0 0 0 175.0076037 0 0 NA NA NA NA NA +VAR_384 175.0338597 175.0337468 175.0339613 278.597338 278.1467261 279.0892423 17 17 0 1578287.384 1225466.996 428215.7207 1113155.061 1157277.755 1096174.279 1124810.433 1115637.683 702529.9747 686315.2126 735780.0042 385165.7559 417161.3883 417049.4822 211114.5236 214946.7873 220396.9509 3295.121965 4766.894058 7978.438199 7554.362828 7744.774368 2460.342606 175.0338597 0 0 NA NA NA NA NA +VAR_385 175.0338763 175.0337855 175.0339386 246.1940284 245.5854139 246.7919185 17 17 0 672769.4273 572142.3401 177847.2758 519271.8445 542400.4684 470951.8707 459395.1874 501334.3604 307695.9132 331694.9299 310762.6801 184349.2942 193288.1755 180294.3788 93513.54682 96780.93489 90767.02833 0 2156.059143 1187.677935 1219.169671 1272.849567 1065.819135 175.0338763 0 0 NA NA NA NA NA +VAR_386 175.0475066 175.0474658 175.0475754 77.98756227 77.60231668 78.11129021 16 16 0 372840.0795 368712.1219 224860.8526 312230.7088 288288.7945 278830.7576 336395.2457 279383.3034 177792.3203 195749.2888 208673.4802 125864.4177 114058.28 130919.9398 57696.52019 63780.72723 69437.51983 0 0 1222.137208 0 0 0 175.0475066 0 0 NA NA NA NA NA +VAR_389 175.0862936 175.0862395 175.0863508 92.26985454 91.76415789 92.74015546 14 14 0 341533.3281 109355.6107 56604.92247 173176.0522 176618.3019 163164.0471 152783.7949 168384.5995 75244.22479 76220.51624 78964.48079 37742.51288 40600.39919 40638.28058 24457.49989 14884.29962 20950.88161 2949.636963 3484.229281 4989.846504 4410.307463 10122.18084 6145.8204 175.0862936 0 175.086 70656-87-0 NA NA NA NA +VAR_391 175.1186705 175.1186009 175.1187526 46.01227601 45.13922419 46.59956388 19 17 2 12992639.77 12641998.04 10787169.43 11717531.7 12029760.8 12286447.67 12362508.53 11853450.95 9042386.835 9050224.819 9287702.674 7111608.52 6611436.824 6571352.834 5160024.689 5465125.16 5051250.111 28742.87146 21662.89848 28908.91676 62729.447 58228.16051 59593.50413 175.1186705 0 175.119 L-arginine NA NA NA NA +VAR_392 175.1478468 175.1477883 175.1479466 524.8399727 524.1463254 525.4435448 23 17 6 543265.4933 511412.2464 834879.4246 708928.5099 658428.8174 674958.3495 645772.6852 721337.1615 451693.5285 451221.4821 485193.5533 342874.6409 357969.9666 368913.1711 332766.2473 328710.0342 304618.2363 264310.4621 289875.5925 264150.7859 278196.6831 274594.1399 293777.855 175.1478468 0 0 NA NA NA NA NA +VAR_394 176.0372119 176.0371557 176.0372569 278.4475989 277.3897086 279.3366821 10 10 0 83778.6037 57057.12205 22050.21299 53869.69075 51039.12383 52988.98897 55086.99995 64439.34086 32056.29854 39003.56903 31542.66814 14668.15481 18696.57425 18328.00382 4168.02782 9982.0413 10350.12995 0 0 0 0 0 0 176.0372119 0 0 NA NA NA NA NA +VAR_395 176.0655129 176.0654514 176.0655799 81.41071198 80.15408014 83.31740153 17 17 0 791323.7606 748599.0586 503288.9478 720809.1726 708303.5135 700990.2628 684472.4599 703875.2635 394254.1944 400394.0262 396664.2484 252874.8545 251410.0281 239996.1765 165857.1752 165431.126 170048.608 0 0 0 0 0 1180.712568 176.0655129 0 176.066 "Guanidinosuccinic acid" NA NA NA NA +VAR_397 176.1026686 176.1025994 176.1027441 50.36961985 48.87137933 51.92389703 17 17 0 537231.2576 431953.6335 416418.9087 512427.2937 493232.295 484117.5391 509704.4956 417923.293 351341.8396 372653.8868 336781.1067 260396.9878 285225.7754 323980.9582 224699.653 278928.6898 279382.6582 0 1405.059337 1240.993607 3335.750331 2830.527839 3568.970201 176.1026686 0 176.103 L-citrulline NA NA NA NA +VAR_398 176.1220281 176.121958 176.1221069 45.54487953 44.94597853 46.08710432 9 9 0 595980.0188 535176.2919 619588.5379 577469.2578 646952.9925 741052.1558 701173.6605 482458.3012 517554.7285 524975.3943 501874.9064 339488.5078 393567.2749 289457.2981 262725.2041 289410.533 293410.1692 0 0 0 0 2612.862984 1745.09029 176.1220281 0 0 NA NA NA NA NA +VAR_399 176.1278342 176.1277347 176.1279149 53.22500297 52.61327429 53.81554437 17 17 0 541888.2258 447009.3959 383674.6317 436186.1674 417183.6989 431357.8528 450602.9116 513755.2365 269314.6362 227076.4254 232589.4004 118569.3325 102778.2767 124515.775 49275.59377 56174.4596 62687.26247 0 0 0 0 0 0 176.1278342 0 176.128 statine NA NA NA NA +VAR_400 177.0243766 177.0242959 177.0244444 47.19885043 46.72067983 47.70300973 17 17 0 1171258.121 1112074.902 993395.7743 1031409.212 1064841.551 1166867.126 1068121.284 1041092.393 760158.8721 794583.9133 732386.6382 529440.9141 563460.2406 501289.3077 461910.2257 428996.7806 436186.1787 0 1340.992758 0 0 1803.126548 0 177.0243766 0 0 NA NA NA NA NA +VAR_401 177.0607588 177.0606723 177.0608474 44.51742269 44.4018913 45.10966868 17 17 0 2097452.981 1725812.732 1642921.584 1881822.124 1835141.963 2010156.384 2151353.45 1979501.845 1408045.677 1641499.417 1329311.923 1027783.287 854086.9546 1027000.598 676144.2046 685994.2339 681548.2604 0 0 0 0 0 0 177.0607588 0 0 NA NA NA NA NA +VAR_406 177.1019272 177.1018741 177.1020032 65.00292869 64.70349068 65.5141031 17 17 0 22851956.44 20083131.75 17409887.56 19312321.84 19760614.47 19925393.35 20178897.67 20183871.25 10047495.35 10040577.94 10384809.46 5318601.606 5137874.332 5347746.288 2535007.508 2601000.978 2676930.938 27299.04168 31299.39184 26163.3601 36281.67003 33896.51974 8337.28994 177.1019272 0 177.102 3h-serotonin NA NA NA NA +VAR_408 178.0584121 178.0583313 178.0585212 45.48276752 44.95507108 46.09322612 13 12 0 880660.6279 1027130.061 822648.7786 862356.5315 896165.1765 974701.8496 971464.8037 1028112.95 671095.2437 617250.9115 742237.5609 474158.2439 567937.6228 474441.5549 328625.717 318448.7954 303336.886 0 1376.871369 0 0 1397.814974 0 178.0584121 0 0 NA NA NA NA NA +VAR_409 178.0859373 178.0858894 178.0860282 55.85327291 55.25320861 56.55811813 17 17 0 522940.178 418091.1851 386232.954 397655.755 439714.0166 440788.9655 394802.9191 488036.605 245815.293 223130.2422 227209.2385 146649.5092 149074.9928 135604.1231 64385.26775 67085.51987 71583.02566 13523.81519 24132.60393 9385.422015 12429.47182 4106.995165 12160.14522 178.0859373 0 178.086 DSAL NA NA NA NA +VAR_410 178.105457 178.1051929 178.1064641 64.95119384 64.71176323 65.41411362 17 17 0 2481221.933 2157980.039 1865680.122 2129267.88 2072633.05 2078679.451 2040586.749 2082600.831 1059926.105 1072794.138 1099593.376 556081.9593 559654.9171 551072.0967 250099.5665 271794.2721 276541.189 0 0 0 0 0 0 178.105457 0 0 NA NA NA NA NA +VAR_413 179.0900392 179.0899535 179.0901475 46.02572809 45.53552126 46.54867217 14 14 0 1165924.106 1322447 971846.1103 874507.0374 947351.7148 1103927.912 1020901.01 1074708.236 809731.7642 904649.6017 643228.3398 414124.6483 348279.2211 344985.4674 303561.595 276328.4214 290281.5058 0 0 0 0 0 1439.3199 179.0900392 0 0 NA NA NA NA NA +VAR_414 179.1175521 179.1174273 179.1176435 66.03165651 65.49989551 66.60303048 16 16 0 208520.7895 199358.4758 141288.5314 157444.7138 159177.2292 161548.794 169561.403 186942.0195 116576.0593 92999.58846 102243.0183 49338.72622 63873.38602 51687.73307 39522.5478 24602.18816 27071.15892 10320.93778 7973.889458 11537.25974 3980.841057 4017.967392 4549.738424 179.1175521 0 179.118 Glycinexylidide NA NA NA NA +VAR_415 180.0650318 180.0648006 180.065203 296.0930038 295.4723208 296.5126188 10 10 0 88805.79895 85149.814 58546.87039 62624.22158 57307.31601 94756.17736 88990.27508 70281.10368 36556.88978 46499.36908 39200.2925 25694.22672 23409.7208 20069.59437 2715.907636 12649.71555 9608.295472 1423.221444 2752.850976 1106.411598 1150.597987 2973.285339 6715.537918 180.0650318 0 180.065 "Hippuric acid" NA NA NA NA +VAR_416 180.0876742 180.0875506 180.087795 162.0858156 159.2816565 164.7793336 15 15 0 208221.3893 176346.7618 148173.0976 175854.7507 181406.8464 184684.8103 178644.6263 163229.4403 81657.11012 71665.99733 73730.9571 39072.52293 38581.28992 33349.78935 21684.9021 28267.27662 19891.06818 6874.537708 576.6323293 12408.83748 5955.504912 9907.353499 2320.917583 180.0876742 0 180.088 9-Ethylguanine NA NA NA NA +VAR_417 180.101598 180.1015334 180.1016394 91.27818236 90.97879904 91.78772859 10 10 0 257078.781 155067.9982 137573.2537 165623.0174 214259.2256 147517.3766 128965.217 139008.9782 91664.17614 85217.09687 134843.206 94763.74432 101981.4894 101414.2846 68017.71021 72517.24593 76323.15963 44752.75707 59627.82065 53394.37449 51537.56973 32292.66846 55256.37054 180.101598 0 180.102 2577-90-4 NA NA NA NA +VAR_418 180.1743865 180.1743257 180.174445 483.536157 483.3324654 483.8009794 19 16 3 390350.073 506524.4856 487458.0437 574490.9335 525142.0071 557926.5073 549120.8279 528128.1304 315259.4005 309479.4717 307798.6557 203718.8788 224617.8209 202888.1458 147506.6678 137887.3138 153200.2676 128918.4558 123121.8574 145432.1144 95470.90791 69647.40467 103196.684 180.1743865 0 180.174 rimantadine NA NA NA NA +VAR_419 180.8941189 180.8940664 180.8941655 54.14668298 53.55520296 61.50427803 9 9 0 346819.6056 255122.5969 571802.4911 386161.1402 365377.1272 335289.4174 300822.9435 374580.6497 236078.6199 230581.0776 188717.1891 139710.6407 98374.15332 105945.2655 68545.13215 49175.75335 60338.37316 0 3898.933155 5229.146782 20774.92417 25611.35005 15723.67407 180.8941189 0 0 NA NA NA NA NA +VAR_421 181.0644761 181.0643239 181.0644908 420.9614472 420.8374989 421.3313426 9 9 0 149481.0188 293631.0396 191166.2228 182636.5656 222352.4235 220207.0477 227581.069 221569.6975 111049.5654 106550.7345 96352.74155 58717.97921 47648.3879 52062.1362 34691.84278 26186.41061 26661.74129 14380.4513 5916.957276 6755.453699 6924.101166 6345.905457 1433.5366 181.0644761 0 181.064 "L-Methionine sulfoximine" NA NA NA NA +VAR_422 181.0716923 181.0716493 181.0718273 151.1521364 149.2232553 153.6232271 17 17 0 9560578.963 8089240.191 6207100.819 8032865.779 8165601.242 7915342.15 8225563.426 8157399.289 3962178.606 3939622.519 3839900.068 2008263.422 2040748.72 1978687.602 1016956.141 1058065.165 1073070.929 173671.4127 150093.7412 155231.8134 169296.4011 182044.1218 116376.3381 181.0716923 0 181.072 succinylaminoimidazole NA NA NA NA +VAR_423 181.0717111 181.0716232 181.071826 235.4279351 234.0206444 236.5806495 17 17 0 15093111.37 12928402.08 9947645.571 12802069.91 13065282.49 12797226.35 12728085.37 12862742.73 6041185.382 5992035.043 6254966.811 3195538.572 3124401.249 3105994.411 1559802.079 1559151.727 1580978.499 166339.9591 136840.6383 148334.2161 165586.423 171672.2204 111038.4566 181.0717111 0 181.072 succinylaminoimidazole NA NA NA NA +VAR_424 181.0968474 181.0967127 181.0968838 115.6809172 114.797042 116.3978406 11 11 0 168889.7129 124333.5867 88368.7548 128089.204 127060.2941 134378.454 139610.7842 154588.346 63019.95504 63549.35497 65786.514 33923.58382 50160.99604 48045.72984 15479.58707 27990.57464 31340.9606 6812.003529 16718.53698 8049.338377 12092.31507 17989.80425 11894.9137 181.0968474 0 0 NA NA NA NA NA +VAR_425 182.0750798 182.0748989 182.0755497 151.1521364 148.6644792 153.0669701 17 17 0 706817.5299 582298.3801 465366.2682 612203.4801 573096.6641 595036.3829 604646.7957 580313.1914 276902.9624 279406.1435 289407.1462 121476.0224 138502.555 126884.8498 55608.61587 58447.89276 65391.14515 0 0 0 0 1192.791623 2682.226779 182.0750798 0 0 NA NA NA NA NA +VAR_426 182.0751027 182.0749419 182.0753458 235.3556283 234.0206444 236.5806495 17 17 0 1130323.81 954122.0868 752161.1667 941450.4352 943768.4389 933037.7747 933950.3211 974153.2623 436550.582 423802.1798 472221.4277 212191.6774 199081.7736 195118.873 89823.20115 106873.2864 100777.9209 2046.312655 0 1085.358614 2211.365752 2888.501326 640.6215141 182.0751027 0 0 NA NA NA NA NA +VAR_427 182.0808616 182.0806949 182.0809273 143.2309958 140.8383252 145.255343 17 17 0 578629.5038 512610.1288 382124.6593 483562.6559 482523.163 507367.4005 478287.3888 487727.2157 222209.4683 245497.0064 237836.937 126478.0791 122179.0609 120278.0804 57858.07255 68194.3252 70754.21296 21101.90231 14811.26134 14549.83051 21425.08496 15110.3698 20756.77903 182.0808616 0 182.081 L-tyrosine NA NA NA NA +VAR_428 182.0808721 182.0807737 182.0809542 70.09723308 69.81107986 70.4203558 19 17 2 22028856.77 19754683.89 17562240.18 19976545.89 20603154.82 19797388.71 20129724.62 20332702.63 10321715.92 10771612.41 10611003.65 5233626.638 5607780.429 5440978.327 2723767.301 2665016.715 2578268.232 34027.3449 25705.55994 29351.339 25876.62612 27539.50863 28455.7265 182.0808721 0 182.081 L-tyrosine NA NA NA NA +VAR_432 183.0509507 183.0508917 183.0510277 88.00501886 87.66540395 88.46057619 9 9 0 85616.10833 60921.46548 44468.28334 59829.34494 67955.18323 68333.92534 56216.57005 70573.78216 29874.82648 29047.30524 40509.566 17109.17843 16293.65542 10125.14237 1969.516232 7465.066679 5637.198845 0 0 0 0 0 0 183.0509507 0 183.051 "3-METHYLURIC ACID" NA NA NA NA +VAR_433 183.0765947 183.0758529 183.0770471 235.4013365 234.6870416 236.0234756 10 10 0 78530.06944 67649.26251 49504.03126 42006.67826 57626.15376 71931.89334 57453.91533 57147.43729 26287.34386 23483.8819 19271.00791 14221.95945 7747.734225 7941.509505 7005.452251 0 1633.523259 4721.96041 5905.001657 5819.905675 2480.168199 7310.414652 2531.48705 183.0765947 5.5 183.076 Azatyrosine NA NA NA NA +VAR_435 183.0843296 183.0841052 183.0850519 70.09723308 69.81107986 70.39569168 17 17 0 2202519.711 1825258.036 1720143.436 1872146.41 2048490.471 1989596.003 1982168.37 1945491.95 1001331.417 1042230.817 1007814.198 485665.2335 538049.4827 493551.3483 253807.3574 249048.3455 234397.3151 1444.169099 0 1231.421672 0 0 0 183.0843296 0 0 NA NA NA NA NA +VAR_437 184.0577113 184.0576623 184.0578674 64.33484341 63.6043748 64.42730107 12 12 0 193548.3591 218075.608 190338.1791 170721.0917 190388.0637 178172.0124 186404.7795 189430.7814 102419.9671 96964.79428 84060.01022 22535.21694 30234.93102 37213.88346 17662.11152 15758.93927 15312.85186 0 1197.524696 0 0 0 0 184.0577113 0 0 NA NA NA NA NA +VAR_438 184.0601156 184.0600478 184.0601448 82.50598743 82.20701277 83.05144754 11 11 0 213522.9012 133182.8804 120199.334 159899.4137 149884.1901 193490.9526 174392.076 182294.3359 85379.09067 79597.5086 79166.32584 43532.04077 40982.18259 36292.96919 17513.61734 16557.93052 19200.94422 0 2413.256184 1134.840904 0 1151.315263 0 184.0601156 0 184.060 (RS)-3,5-DHPG NA NA NA NA +VAR_439 184.0862248 184.084991 184.0875278 69.88611832 69.48926 70.4203558 11 11 0 170485.5752 159395.2675 160004.2378 64860.63943 122559.4136 140638.5832 155691.0016 147325.6587 46185.93219 48609.83675 48034.17632 29041.85649 38322.52224 20102.05938 11686.83465 13147.7874 12081.11924 0 2599.911805 0 1133.577493 0 2230.389937 184.0862248 0 0 NA NA NA NA NA +VAR_442 184.1553761 184.1552337 184.1555595 314.8444845 314.3648243 315.3214553 17 17 0 1191625.674 474687.5445 1090628.972 933055.1701 900884.3994 870482.0787 837256.5238 834662.31 438753.0087 440820.6561 421116.2522 188672.8916 193734.2589 212118.8413 94894.11446 82146.45872 105741.2974 1876.976673 2200.322971 1258.728189 1238.234723 1230.489282 0 184.1553761 0 0 NA NA NA NA NA +VAR_444 185.1029799 185.102956 185.1030105 164.3593539 163.6300795 165.12334 10 10 0 67378.92275 58643.87814 51476.50783 66534.57392 60320.90838 55985.19359 67304.01921 62119.55237 24967.11517 20279.72942 25741.63107 11399.77069 6358.254955 9899.350811 4043.700901 5289.977228 2594.191849 1052.515382 0 0 0 0 0 185.1029799 0 0 NA NA NA NA NA +VAR_448 185.1281579 185.1280684 185.1284901 189.5094389 187.2429862 191.5830427 17 17 0 2191713.898 1907136.075 1546839.655 1888257.725 1906146.073 1880701.813 1858195.544 1895405.705 943550.0955 929000.7934 939620.2687 477682.5481 474668.5034 438680.0184 223785.2587 218910.987 215018.3284 0 3624.786217 0 0 0 1090.285188 185.1281579 0 185.128 Acisoga NA NA NA NA +VAR_449 186.1121497 186.1121052 186.1122254 55.79776599 55.69683124 56.29215198 17 17 0 9575307.094 8924068.465 7922381.073 9164205.99 9018668.141 9145111.779 8723818.617 8794015.81 5411798.275 5476117.906 5488461.129 3112712.789 3060517.687 3141087.59 1661697.776 1664978.931 1608261.117 8068.717298 7147.778466 4144.041181 1238.736091 3343.484573 5679.820307 186.1121497 0 186.112 3h-adrenaline NA NA NA NA +VAR_450 186.1314881 186.1313254 186.1315716 189.4389184 187.2429862 191.0248095 14 14 0 178462.7688 167452.097 127552.17 169391.7232 180030.9588 153639.6027 148934.9672 151896.7032 71926.17067 74334.89614 71924.21935 37083.31957 26079.65894 36008.65394 7893.364566 10008.87029 12379.63962 0 0 0 0 0 1222.132801 186.1314881 0 0 NA NA NA NA NA +VAR_451 186.148545 186.1484875 186.1486037 82.90722327 82.7496495 83.59766298 11 11 0 129998.577 118598.6177 93910.17597 115974.2925 89850.45609 115559.0401 106911.1933 102738.1689 51609.96181 65010.30122 71202.61702 47617.63085 49067.89999 45133.73824 37394.1554 36705.16249 37682.50088 31152.60447 27321.89053 13562.39986 25657.83254 19286.0829 9691.541755 186.148545 0 186.149 "2-(Diethylamino)ethyl methacrylate" NA NA NA NA +VAR_452 187.0573811 187.057327 187.0574224 51.44967005 51.08931029 51.93885706 11 11 0 406263.8598 349681.5429 276627.3986 309218.2124 328559.1975 368037.4276 361409.1166 312998.4308 125813.7299 149797.3086 198179.6498 92334.91387 98851.79427 83435.82932 40699.58436 58429.57137 61384.16362 0 0 0 0 0 0 187.0573811 0 0 NA NA NA NA NA +VAR_453 187.078545 187.0784667 187.0786072 47.73549948 47.6217667 48.28156098 17 17 0 1117267.118 1391527.177 780003.2638 1182521.654 1135415.717 1070314.478 1156065.838 1033680.185 844865.4314 869225.4872 952553.7505 741378.442 706244.135 774321.146 706914.9591 722193.9693 732920.7598 0 0 0 0 0 0 187.078545 0 0 NA NA NA NA NA +VAR_454 187.1155141 187.1154485 187.1157442 55.7691468 55.40165308 56.31513681 17 17 0 727857.9376 767332.1273 582475.2304 710583.0174 801641.5726 801249.7763 735017.0209 702567.6195 417285.8172 479013.7613 469898.7496 269216.9166 247371.0549 273328.4318 139865.9255 110076.0905 110083.3074 0 0 0 0 1291.196192 0 187.1155141 0 0 NA NA NA NA NA +VAR_458 188.0678784 188.0678089 188.0679451 126.1977949 124.6991713 127.5040325 13 13 0 797828.0537 656547.8804 452903.6908 664242.1971 654959.1308 635195.8254 618905.4163 627074.557 171516.699 159512.1195 156809.44 53446.61144 43722.8795 52898.61438 10880.90951 16659.40247 14695.20584 0 0 0 0 0 0 188.0678784 0 0 NA NA NA NA NA +VAR_459 188.0702845 188.0702488 188.0703571 286.0849386 285.7194139 286.5608656 17 17 0 3494867.229 3222287.371 2506634.06 3110380.971 2670115.171 3164048.649 3110002.227 3019964.444 1318448.049 1465950.346 1472625.61 666474.3237 763944.7307 664461.6583 355710.0168 362999.184 324765.7435 5268.952461 9114.935548 4739.477273 7580.407121 6007.905353 7562.258656 188.0702845 0 188.070 "2-(QUINOLIN-3-YL)ACETIC ACID" NA NA NA NA +VAR_460 188.0702884 188.0701927 188.0703496 254.6459604 254.0811791 255.0381374 17 17 0 109323470.6 98737446.13 75052064.83 94781650.24 96922257.97 94841562.94 95456723.77 93240180.35 45834191.68 44639804.29 45315227.08 22948737.61 22928725.62 22856064.04 11334728.22 11265004.45 11339644.91 8873.714808 15170.17315 12761.17041 10583.50727 4827.073933 10301.2566 188.0702884 0 188.070 "2-(QUINOLIN-3-YL)ACETIC ACID" NA NA NA NA +VAR_461 188.1278141 188.127744 188.1281877 54.30538684 54.08650036 54.69771729 17 17 0 1273259.971 1212491.673 960073.0036 1157950.537 1105423.52 1261394.793 1242490.493 1184045.665 606049.8167 644493.682 581291.1239 325841.0367 320919.724 293417.6593 178929.2552 151004.8666 179325.1992 51647.01703 0 0 0 0 7389.278484 188.1278141 0 188.128 N-Heptanoylglycine NA NA NA NA +VAR_463 189.017075 189.0169911 189.0171167 322.0710913 321.6989103 322.2972569 17 17 0 775499.1479 1427502.041 975216.3714 1210847.977 1176429.268 1095528.914 1067238.263 1059248.512 597538.9425 585512.8688 538870.1573 243276.9896 273269.3979 294307.3667 134642.3727 142076.0412 118693.1315 0 0 809.4491594 43199.00959 44746.74373 42578.01378 189.017075 0 0 NA NA NA NA NA +VAR_464 189.068907 189.0687279 189.0690064 92.76915293 92.21663315 93.44027876 15 15 0 600835.2129 514902.3825 162672.1483 563258.0747 605640.7262 534740.2028 573939.3097 529119.7224 222629.2036 223876.4095 238278.6141 112552.5497 98263.70789 100541.9919 42848.82517 46850.1325 47642.1522 4013.102408 0 0 0 0 0 189.068907 0 0 NA NA NA NA NA +VAR_466 189.0736304 189.073451 189.073772 254.6459604 254.0811791 255.0381374 17 17 0 13359725.37 12338279.35 9003851.958 11627528.18 12026936.78 11544630.84 11577745.53 11840669.81 5568181.409 5494438.27 5562640.545 2784815.532 2788772.56 2741459.343 1292316.103 1290864.596 1313369.539 1887.541423 963.4919531 1548.344729 0 1074.467065 0 189.0736304 0 0 NA NA NA NA NA +VAR_467 189.1230556 189.1229162 189.1233491 54.1464916 53.61959514 54.67694557 16 15 0 296163.4997 221413.0466 259083.4253 205931.9732 215989.0372 211124.7205 218607.8494 269874.2973 117701.9177 160185.683 148131.5048 88965.72379 103433.019 105688.2147 48849.78039 68750.63527 42619.51331 3653.521093 4200.782347 3730.925205 0 3118.390648 3288.103919 189.1230556 0 189.123 ile-gly NA NA NA NA +VAR_468 189.1594607 189.1593811 189.1595712 45.47927402 44.51742269 45.55087797 16 16 0 1011120.233 1118910.649 1052825.944 973765.2587 1104228.103 1137904.391 1073349.82 963184.5901 936458.3914 798226.1033 800379.5726 622359.0419 535316.4829 494602.0593 376213.3942 357151.8602 307107.5321 1347.544336 0 0 0 0 0 189.1594607 0 189.159 N6,N6,N6-Trimethyl-L-lysine NA NA NA NA +VAR_469 190.0758091 190.0744687 190.0770275 254.7453277 254.0811791 255.4809641 19 17 0 986960.1627 964956.3653 660074.8856 538248.1376 592732.7711 901633.4466 900174.6942 901439.3049 287569.8938 246058.6067 244887.5124 189598.0475 179540.2097 85995.4565 90490.46571 84021.4471 79977.34241 0 0 0 0 0 0 190.0758091 0 0 NA NA NA NA NA +VAR_470 190.1257076 190.1254596 190.1258073 471.4372775 471.2413591 471.8645013 15 15 0 220018.3023 158574.117 1001704.075 441782.3862 453746.5989 479180.51 465718.6702 442063.5932 238887.9561 228840.1415 223910.0018 123476.9311 133972.3056 133997.2687 60816.24065 71352.35837 59050.95411 12879.84829 14707.32593 17046.53727 6178.958878 13234.03249 12737.89727 190.1257076 0 190.126 EPTC NA NA NA NA +VAR_472 191.0024959 191.0023969 191.0025744 70.24720032 69.78405634 70.43164666 15 15 0 96608.70239 102375.5712 103920.0993 117015.034 108698.94 97018.49472 93912.54999 104377.4144 85322.93625 71689.22043 82592.36327 56907.58938 52868.12755 62491.88009 38227.51897 42126.33665 45558.36343 0 0 0 0 0 0 191.0024959 0 0 NA NA NA NA NA +VAR_473 191.0077726 191.007471 191.0078137 245.9833464 245.5854139 247.1707716 9 9 0 94014.91316 65265.94177 13738.173 54860.90279 62947.5079 66873.71974 55311.52395 67328.88681 37102.00316 41345.29653 30302.09263 25174.32503 17700.59819 23310.33382 3717.711173 7840.077422 11421.37973 0 0 0 0 0 0 191.0077726 0 0 NA NA NA NA NA +VAR_474 191.0077806 191.00771 191.0078343 278.5112208 278.1258853 278.787757 13 13 0 149243.1755 126005.8165 51849.60206 120339.3436 113201.5058 113075.9869 103416.9757 107775.9595 61695.27509 66769.88701 78024.64595 39952.93097 43255.78106 40903.53095 19241.11968 28483.28105 23690.09094 0 0 0 0 605.9664997 0 191.0077806 0 0 NA NA NA NA NA +VAR_475 191.0140942 191.0139918 191.0141878 322.0404989 321.6989103 322.1722684 13 13 0 254449.3889 451939.6538 261103.5102 370578.475 376351.7676 352510.3052 345373.6476 304928.1688 167650.9953 168436.7596 171919.8893 88058.81642 86132.8258 85933.21933 34775.75399 41938.32162 38999.34697 0 0 0 3368.286754 13844.5261 7930.511207 191.0140942 0 0 NA NA NA NA NA +VAR_477 191.0172332 191.0172025 191.0173729 56.31025295 55.85327291 56.8543896 13 13 0 219888.6062 264436.9283 216651.0733 253768.2025 280111.9864 334100.6062 280119.9866 232590.7913 167574.5373 188070.6273 161187.6749 86036.7338 84492.6306 89222.48491 29425.5511 21575.12062 35096.93353 0 0 0 0 1324.775143 0 191.0172332 5.2 191.018 UNII-72E973JLLV NA NA NA NA +VAR_478 191.0399919 191.0399172 191.0400736 47.62862587 46.66791152 48.16518383 17 17 0 20110679.02 18741894.48 16151099.95 18261068.42 18284818.19 18823836.25 19063538.05 18482869.07 12807480.99 13111963.1 12954499.98 8955693.554 8500182.244 8945516.423 5987200.071 6133543.898 6282416.066 1713.011246 0 0 0 0 0 191.0399919 0 191.040 "2-cyclopropylimino-3-methyl-1,3-thiazoline hydrochloride" NA NA NA NA +VAR_479 191.0763846 191.0763097 191.0764686 44.57146331 44.4018913 45.01970635 17 17 0 6446956.429 5940257.475 4446465.577 5651663.157 5275403.286 5460848.191 5537287.383 5684825.498 3710699.227 3934803.408 3811475.073 2713339.681 2564422.363 2600541.392 1784355.459 1831087.008 1770193.485 752.2523052 0 0 2366.992243 0 0 191.0763846 0 0 NA NA NA NA NA +VAR_482 192.0240031 192.0239458 192.0241789 49.23286417 47.74307445 50.38879384 17 17 0 1019139.389 849294.1207 776940.9986 937693.1196 865968.1868 892240.5055 864053.9081 825722.1241 592358.4325 536282.032 612443.6808 367488.3276 319543.152 389920.4133 224980.1294 282618.2773 229961.7214 0 0 0 0 0 0 192.0240031 0 192.024 "Disodium glutamate" NA NA NA NA +VAR_483 192.0433359 192.0432131 192.0438429 47.6880332 47.14698107 48.23242493 13 13 0 877960.9897 827712.0413 655455.4021 757396.9046 781536.6769 825455.9747 955474.0746 842478.1887 586064.5536 539030.3669 595324.9886 404637.6424 392730.1969 411710.8644 277144.2386 248479.6631 243389.5654 0 0 0 0 0 0 192.0433359 0 0 NA NA NA NA NA +VAR_484 192.0651935 192.0650501 192.0652626 127.4305264 126.3456774 128.5925427 17 17 0 1669091.717 1080035.084 680033.2983 1225893.608 1129738.461 1187701.672 1110580.728 1176487.112 565561.7663 577650.3995 569614.152 276002.8747 273510.1815 295051.9235 163104.1073 125595.6022 156553.2798 4432.873705 3545.461071 6840.244234 3338.795702 3556.930313 2480.061373 192.0651935 0 192.065 N-phenylmalimide NA NA NA NA +VAR_486 192.1379555 192.137803 192.1380684 507.6945109 507.4291367 508.461058 19 17 2 530939.1389 420503.1938 440846.5972 486025.7747 449997.6719 497757.7575 460588.3591 403734.7749 269236.6495 244443.1606 255054.9432 139456.934 140221.5593 136978.2193 79873.35297 79168.60375 79345.2949 50271.35435 44901.88344 43991.15159 55575.36156 31463.18144 53042.03506 192.1379555 0 192.138 N,N-Diethyl-2-phenylacetamide NA NA NA NA +VAR_487 193.0685391 193.0684832 193.068723 127.2033305 126.9189972 128.5925427 9 9 0 131777.621 95401.88498 40941.86812 94705.4469 77105.84209 105667.744 85052.47923 84634.12701 49848.91614 40670.1392 47379.41133 19796.94504 18589.8402 16461.18625 6849.530313 7290.3992 1173.381478 0 0 0 0 0 0 193.0685391 0 0 NA NA NA NA NA +VAR_489 193.0968178 193.0967534 193.096905 54.31003443 54.08650036 70.51476724 20 17 3 1620807.145 1592270.359 1310078.69 1606607.567 1534534.041 1623229.266 1597963.785 1706799.987 1052907.907 1034030.438 1086004.078 618163.916 628419.7468 639521.7757 313520.2142 344220.5758 343690.5668 6261.461408 10204.98809 15271.63242 31357.68162 33300.62074 32596.38376 193.0968178 0 0 NA NA NA NA NA +VAR_490 193.0968389 193.0967503 193.0969083 91.00889297 90.4268864 91.23434693 15 15 0 403573.5977 349222.206 211048.4902 310539.122 294624.6674 402586.7496 285535.5357 276312.0455 139078.9182 138691.6874 122203.0432 89906.43276 92364.47871 76297.1164 45916.56893 45430.58067 47264.64703 6073.219913 10588.01185 20016.26841 43199.17455 39294.60948 33379.25212 193.0968389 0 0 NA NA NA NA NA +VAR_492 193.1583784 193.1583013 193.1584766 524.9208614 524.2962378 525.4435448 23 17 6 512342.2446 489278.8587 838302.9736 665118.1495 622746.1385 593152.9426 676764.4075 672480.0203 441388.7581 439547.9492 476346.9566 368605.9672 383565.1314 346117.8119 317838.65 286948.9574 292820.6856 281055.2874 276537.9675 259452.8226 253018.2716 255296.6512 264190.764 193.1583784 0 193.158 ALPHA-IONONE NA NA NA NA +VAR_493 194.0185655 194.0184983 194.018616 295.0745384 294.8419916 295.4168119 11 11 0 76326.70317 82823.65932 55648.9101 73704.62931 72773.43218 73053.16663 69800.95153 67803.65782 37365.55038 40432.29641 37681.25025 19774.6583 17794.11975 12293.47178 7051.121531 6686.172452 3201.523635 0 0 0 0 0 1086.538348 194.0185655 0 0 NA NA NA NA NA +VAR_494 194.0218758 194.021819 194.0219262 62.21074824 62.09243916 62.27461815 9 9 0 456378.0192 480840.4358 196894.7097 405633.2506 341220.3431 418095.2599 390546.0821 379217.814 149924.2099 137924.8223 143709.1895 68357.1883 86286.11782 56841.49476 35873.55228 31488.48741 33386.70432 0 0 0 0 0 0 194.0218758 5.2 194.021 14796-11-3 NA NA NA NA +VAR_498 195.0873273 195.0872595 195.0873892 293.2196562 292.8833534 293.5535182 18 17 0 39925322.08 32292810 25386896.01 33525813.19 33357405.61 32459023.13 31434653.08 30834679.22 15978947.71 15997325.71 15848355.74 8902204.61 9292946.057 9076701.204 5246413.593 5648443.824 4997435.875 2408192.932 2321866.436 1169083.462 1390239.845 1259106.423 2185839.976 195.0873273 0 0 NA NA NA NA NA +VAR_500 195.1124866 195.1123939 195.1125987 205.2001946 202.7632467 206.491057 17 17 0 1945323.162 1785838.309 1370625.45 1592048.031 1629038.409 1705612.581 1742333.031 1729911.129 844118.2427 844720.3334 865735.2751 424931.7691 442713.2673 413463.2996 203698.3069 202003.6008 215141.8143 9572.452275 4913.17083 12607.58477 4686.828727 2429.906978 0 195.1124866 5.1 195.113 POBN NA NA NA NA +VAR_502 195.1219036 195.1215027 195.1222954 139.8639181 138.0452344 142.4670418 12 12 0 1171119.12 999702.9067 1131746.191 1177485.88 1078156.912 1178394.013 1154237.866 1179993.072 610803.1238 622994.822 842267.6016 492551.2834 466099.5243 515887.8881 361452.3598 417083.9553 376353.1984 315005.6611 296529.6508 303439.2852 268469.51 260372.9834 262400.6545 195.1219036 0 195.122 "TETRAETHYLENE GLYCOL" NA NA NA NA +VAR_503 196.0601088 196.0599757 196.0601613 251.3560634 251.0727479 251.6937912 11 11 0 138838.3179 126847.0567 84064.64286 123864.4479 128406.6452 124602.5863 128792.2815 112348.3715 54992.04851 51735.75565 53555.0432 26764.10998 20891.68012 34732.10838 13562.11353 13596.82704 9992.932879 0 681.940768 616.3836259 0 0 943.8423582 196.0601088 0 196.060 51-59-2 NA NA NA NA +VAR_504 196.0907133 196.0905187 196.091391 293.1774792 292.8833534 293.5535182 17 17 0 3483720.441 2698891.557 2171781.357 2845998.188 2761531.474 2872832.687 2712149.338 2720963.312 1271155.187 1298262.989 1354421.141 664309.6963 697015.1612 690630.559 360447.6151 352049.0209 364069.2491 159172.2277 163995.3368 44751.50955 75955.06563 47813.40926 126304.3063 196.0907133 0 0 NA NA NA NA NA +VAR_506 196.1158112 196.1157443 196.1159215 205.2165313 204.5982183 206.491057 12 12 0 146891.779 148572.6622 102558.7199 163905.9436 152031.0924 150408.0318 122379.8089 156293.4175 54837.91136 72631.18708 65915.80094 27161.04803 31600.29794 28867.81355 11066.32497 15342.4271 12133.05809 1099.344765 0 0 0 0 0 196.1158112 0 0 NA NA NA NA NA +VAR_508 196.125679 196.125498 196.1257649 140.0876168 139.5966893 142.4670418 10 10 0 64288.66348 59000.61548 63729.29818 75244.76733 73084.36356 67679.77118 74091.92176 64414.26626 38445.03223 39108.57007 36901.68186 25797.06045 18072.30961 20744.59684 13134.23358 20011.79423 13739.61034 6928.240514 4095.803432 9726.851547 3727.390541 1342.102527 5048.441729 196.125679 0 0 NA NA NA NA NA +VAR_509 196.8647663 196.864681 196.8648076 47.56201402 47.09213585 47.70300973 17 17 0 7166586.21 7166662.829 6531133.68 6752222.428 7065210.104 6873386.116 7026039.18 6869538.988 4186321.138 4096291.107 4486599.491 2383028.562 2464514.271 2619121.796 1416698.951 1668855.465 1512923.669 0 0 0 0 0 0 196.8647663 0 0 NA NA NA NA NA +VAR_511 197.1005732 197.100489 197.100671 46.0283836 45.53552126 46.54867217 17 16 0 2324999.513 2316034.01 1774200.868 1847940.807 1696031.473 2089997.518 2083237.075 2132673.06 1468348.421 1648241.736 1442282.621 881953.4642 759877.9734 820865.4086 488923.9736 616480.1088 551239.0022 0 0 0 0 0 1090.184395 197.1005732 0 0 NA NA NA NA NA +VAR_512 197.1281342 197.1280808 197.1282591 284.6226932 284.2179591 284.8926498 17 17 0 942346.5336 863994.4893 659175.6255 779921.9416 827796.2469 871410.3374 781693.7377 831928.654 328975.029 379258.4329 416053.3917 188377.7605 183027.9852 193682.77 95060.56074 104581.2606 89311.09791 2932.30245 0 4968.396465 5181.067722 2436.777877 1574.272732 197.1281342 0 197.128 "1H-Imidazole-1-heptanoic acid" NA NA NA NA +VAR_513 198.0847109 198.0845386 198.0849819 48.71151363 48.28156098 49.31345813 17 17 0 1051517.188 1082960.724 865928.5465 987121.735 987760.4353 1062033.843 976723.6872 1072469.719 651615.5405 679194.1094 698325.1488 484184.6086 432973.549 467690.4018 383166.2227 342911.4286 363295.0882 0 0 0 0 0 0 198.0847109 0 0 NA NA NA NA NA +VAR_515 198.1485289 198.1484779 198.1486333 414.8392488 414.5541755 415.0952095 16 13 3 213811.9467 167056.7502 127835.9581 197359.6025 178951.0399 217147.8483 215403.1907 195827.5136 130404.6477 138430.4125 134666.1072 105714.0027 98452.46207 97033.40277 87398.03893 83802.61601 82492.08118 70745.65394 74191.7626 76819.86311 50596.01052 52921.742 64410.372 198.1485289 0 198.149 Streptokinase NA NA NA NA +VAR_516 198.1849258 198.1848754 198.1850086 483.5248339 483.3324654 483.8009794 18 16 2 270803.9982 289030.5267 274950.8587 360834.0983 348562.7873 345899.0383 304039.4093 360535.2093 190540.3923 200856.7609 208724.7447 145043.1442 157818.4821 120620.9098 103781.7713 102310.4304 110834.7668 99886.29179 89056.00788 98443.93252 68418.76888 51492.96107 45657.05629 198.1849258 0 0 NA NA NA NA NA +VAR_517 198.861814 198.8617188 198.8618685 47.56201402 47.09213585 47.70300973 17 17 0 6979370.883 6979593.515 6214742.898 6573376.35 6531357.884 6628469.311 6812106.055 6665835.156 4147465.782 4065733.02 4129926.185 2560910.091 2218041.388 2439531.028 1530063.036 1471608.541 1590341.225 0 1311.251292 0 0 826.406011 0 198.861814 0 0 NA NA NA NA NA +VAR_518 198.9396895 198.9393225 198.9397394 41.75418965 41.65007023 41.85532913 10 10 0 2599770.116 2558456.111 3129613.808 3043224.253 2947924.86 2976811.126 2764342.732 2827741.77 1834524.149 1882871.955 1814486.061 973841.1666 912789.7358 1031564.324 478774.7628 538645.7176 516439.9054 22111.95165 26734.14733 26158.03805 40493.75378 37747.27869 15645.02887 198.9396895 0 198.940 "4-Fluorophenylmagnesium bromide" NA NA NA NA +VAR_520 199.1073708 199.1072814 199.1074517 105.5250234 96.61198292 105.7969335 15 12 0 217186.2484 190865.0298 145601.1428 190289.1539 189322.2552 175738.3391 200389.37 180992.295 78669.6245 77143.12699 90380.14617 39097.75751 39870.41971 38577.87791 17637.23646 13270.5988 21567.65166 1281.093069 1368.149706 1215.830605 2485.882267 3955.754997 2406.641951 199.1073708 0 0 NA NA NA NA NA +VAR_523 199.9417256 199.9414763 199.9418657 41.78145342 41.65007023 41.85532913 9 9 0 392276.5628 332187.3429 411596.6931 347294.8251 324800.3479 407321.307 356712.028 446821.0142 202117.7968 219936.2663 205747.9067 141201.5011 167421.9417 93988.46776 63043.00816 65066.55786 66697.77772 1937.302597 0 1219.76941 0 0 0 199.9417256 0 0 NA NA NA NA NA +VAR_524 200.0403247 200.0402098 200.0404329 45.41780827 44.94597853 45.5567128 17 17 0 4303198.891 4230912.808 3200317.677 3837937.563 3406729.401 4246673.437 3656558.558 4000417.234 2791675.247 2902297.833 3047171.256 2103978.439 1895300.684 2112060.592 1388157.601 1414988.576 1459719.741 0 0 0 0 0 0 200.0403247 0 0 NA NA NA NA NA +VAR_525 200.1277819 200.1276509 200.127887 53.54291731 53.06394579 53.67512857 17 17 0 2939227.593 2224796.343 2244432.921 2561532.149 1980899.799 2404686.847 1785259.281 2676071.655 1340388.58 904295.2978 1363285.727 469289.4212 648338.299 701391.9456 232034.0151 320957.1619 313168.6723 7414.587408 10521.1769 2875.161341 7296.583044 3879.958991 4117.454709 200.1277819 0 200.128 "diisopropyliminodiacetic acid" NA NA NA NA +VAR_526 200.1277839 200.1277034 200.1278702 69.28746616 68.83904146 69.54885292 14 14 0 1052128.674 905769.2519 786641.4711 964108.9019 935313.2465 905041.8711 885931.7103 924778.7009 432323.1202 450498.8773 450163.4759 198010.2549 214180.3201 216112.0854 101849.8938 101289.4337 102732.5794 3532.107099 3935.564897 2879.575945 3928.396436 2340.664854 2777.966917 200.1277839 0 200.128 "diisopropyliminodiacetic acid" NA NA NA NA +VAR_528 200.2369745 200.2368613 200.2369932 573.8734522 573.4668103 574.1889332 13 11 2 114135.2811 131853.3715 137946.3881 116415.6755 109900.5 147305.3718 112567.349 129039.8102 86599.4766 75012.37193 104433.1673 59569.34668 68888.81041 73373.64019 59407.28581 62713.61645 70831.85516 45549.34642 50155.00181 56615.8574 48866.19486 51522.67214 59056.47694 200.2369745 0 0 NA NA NA NA NA +VAR_529 200.8588517 200.8587637 200.8589598 47.43862364 47.08506903 47.70300973 16 16 0 2303117.065 2016377.392 1790067.933 1698149.571 2031090.98 2004428.411 2034054.786 1977830.761 1092855.687 1328742.407 1229275.947 681558.7759 683628.5112 796087.3276 386084.6676 405123.0075 496636.5646 0 0 0 0 0 0 200.8588517 0 0 NA NA NA NA NA +VAR_531 200.9873242 200.9871646 200.9873917 48.17467631 47.2051913 49.87326974 21 17 3 867638.3154 1103208.191 1117498.954 1028365.292 1156290.619 1033028.504 1171442.241 1054393.793 774621.7735 682853.0768 704404.1772 506618.2553 522785.6082 493266.6262 336861.8958 379288.35 352731.6428 1338.404073 0 0 109092.3573 89825.06661 91851.35098 200.9873242 0 0 NA NA NA NA NA +VAR_532 201.0462284 201.0461685 201.0463149 482.3578074 482.0158906 482.4974447 17 17 0 1678162.23 1365809.655 1033891.12 1340141.366 1422147.017 1284054.149 1276967.115 1322292.183 602566.3806 601325.8153 568505.8357 305744.4676 286984.0808 293598.767 132462.7493 124125.9059 131804.4776 0 0 0 0 0 0 201.0462284 5.0 201.047 "Diphenylphosphine oxide" NA NA NA NA +VAR_535 201.9729871 201.9721429 201.9736983 40.07187601 36.85466325 41.70874498 17 13 2 166995.5195 147796.6148 126450.5803 142699.8689 139606.5919 132923.449 128806.5691 137991.8119 93099.61276 105855.0439 107564.2786 130436.8616 95158.37423 105015.8845 100218.5708 89464.43821 127785.7442 150685.2317 126940.239 126864.3831 92060.35754 60557.63889 94252.22059 201.9729871 0 0 NA NA NA NA NA +VAR_536 202.0495657 202.0494953 202.0498156 482.3578074 481.8853049 482.4974447 9 9 0 220013.1091 172561.5771 111712.3279 147112.5805 166959.1279 144370.6391 178337.2529 169882.4934 69214.94924 53922.45559 85597.85419 36855.04663 36981.9747 42937.86667 6652.79778 8358.406874 9509.855134 0 0 0 0 0 910.737301 202.0495657 0 202.05 "Sodium hippurate" NA NA NA NA +VAR_537 202.0859065 202.085744 202.0859694 234.6870416 232.9063107 235.4673012 13 13 0 177947.051 131971.5819 94344.55769 135890.3548 129304.7475 139917.0748 134809.1482 121235.9879 54627.59367 61687.17448 57101.78503 27825.54062 29932.23989 25725.42078 3497.273027 14337.07304 7324.648637 2533.297307 0 0 0 0 1327.937482 202.0859065 0 202.086 CARBARYL NA NA NA NA +VAR_538 202.1070914 202.1069778 202.1074529 64.32921245 63.84895165 64.70349068 11 11 0 83359.40233 91105.06229 198701.25 151701.7114 131005.6359 124750.4951 157319.2127 144743.2987 105543.0722 59552.28965 87855.16628 40397.7069 28168.6725 29961.59688 21901.72167 28725.97789 20191.27034 5222.962653 7303.346648 7000.228727 14398.4232 1411.145076 7317.939354 202.1070914 4.9 202.108 CHEMBL1186220 NA NA NA NA +VAR_539 202.1798226 202.1797452 202.1798997 63.84895165 63.3960997 64.25754755 23 17 6 318474.8857 348027.4712 721128.7124 788498.2182 739457.0148 785864.2178 762486.6494 745807.7787 524153.0227 502693.6403 551165.7615 556601.1847 540637.5349 538624.1136 517366.678 540848.049 552259.0181 256017.3184 256122.7451 240672.2864 146768.8376 150589.4843 161779.3559 202.1798226 0 202.180 "decyl carbamate" NA NA NA NA +VAR_540 202.1798275 202.1797679 202.1800819 397.3705234 397.1123187 397.6519401 17 17 0 1119533.867 599238.6201 2047475.905 1265775.551 1262620.155 1285319.755 1312586.27 1284381.479 610824.4235 629787.9148 624884.2153 302064.5276 306746.6548 317804.8667 162176.5504 147150.5358 137129.8636 8999.578114 2316.53784 8760.441081 5892.211686 3756.452117 4531.742698 202.1798275 0 202.180 "decyl carbamate" NA NA NA NA +VAR_541 202.2162186 202.2160942 202.2164107 434.044691 433.3480916 434.5099638 13 10 3 49944.72815 76098.0833 77231.73924 56052.36912 55834.73517 65862.92016 56335.61385 59076.35867 47887.47583 44803.64477 42304.85377 37317.67955 42425.7738 31543.91629 28602.45091 34537.33096 38672.02195 25221.44654 40121.44615 36551.82949 25702.22139 33666.82793 30810.4275 202.2162186 0 0 NA NA NA NA NA +VAR_542 202.2274418 202.2273708 202.2275099 41.24208009 40.61946603 41.72516645 11 11 0 209448.4039 329163.6356 525494.6702 282274.6519 314116.7173 269231.2194 289881.6019 304262.9662 145206.7035 177142.4711 128691.6006 68747.01364 58762.31063 82054.31565 31697.51584 43012.71178 30785.97002 0 0 0 0 0 0 202.2274418 0 0 NA NA NA NA NA +VAR_543 203.0326991 203.032636 203.0327618 322.0717087 321.6989103 322.3088127 18 17 1 927637.2653 1863348.336 1173624.668 1493584.711 1580917.821 1388437.335 1328493.287 1260712.096 755511.0873 707215.6518 656938.6042 321288.2257 321253.6728 318194.6458 152178.0005 169971.0027 143716.3729 0 0 0 31753.80441 40798.3504 35537.78139 203.0326991 0 0 NA NA NA NA NA +VAR_544 203.0432595 203.0431978 203.0434702 482.3924246 482.0158906 482.4974447 15 15 0 483133.6462 404112.1025 305636.5352 376464.5458 368146.3005 398950.427 392628.6472 405141.6092 180900.1677 185028.1535 182161.6841 82486.9068 80867.92655 70324.06903 42470.10234 31243.89478 34402.56141 0 1330.351328 0 0 0 0 203.0432595 0 0 NA NA NA NA NA +VAR_545 203.0522719 203.052191 203.0523428 48.51228083 48.17467631 48.94317733 20 17 3 39392421.05 46890481.12 32684272.05 37298615.67 40905959.99 38809482.4 40254124.04 37188624.1 26289059.12 27358423.59 25771711.85 17989010.09 17905785.11 18142838.07 13016990.09 14021170.62 13549081.07 196712.6913 196471.4235 216496.6032 30937.88941 40045.94595 33546.33516 203.0522719 0 203.052 2-Naphthylthiolacetate NA NA NA NA +VAR_546 203.0534309 203.0531902 203.0536299 238.0752831 236.8097702 239.3645042 15 15 0 247921.3726 230089.4706 170739.2963 230521.0436 211797.1822 227652.8858 219065.9576 213790.8829 94934.81517 114034.0332 111018.627 40499.31651 52075.89743 43916.35167 28449.33404 29957.19047 33620.9123 14940.4087 10440.05739 16096.73801 17462.21595 20428.20664 25217.81761 203.0534309 4.9 203.054 "Theophylline sodium" NA NA NA NA +VAR_548 203.0651211 203.0650826 203.0654135 427.6171653 427.4597493 428.3503573 9 9 0 141414.4039 160945.8417 98602.453 142567.122 132934.0118 138686.3678 135168.739 128062.1838 69666.80987 87879.90502 66180.89662 37219.00674 41424.43708 34730.44819 22812.52186 21105.76318 25160.31714 5041.732737 5787.436389 1660.592146 1612.601348 3051.466546 0 203.0651211 0 0 NA NA NA NA NA +VAR_549 203.0811664 203.0810879 203.0818043 92.26985454 91.91935269 92.8905944 16 16 0 1071414.805 385667.0817 171636.0408 538902.8305 583446.455 564021.0045 589756.1252 531750.6901 235888.4624 258635.7007 246093.7937 112707.5088 110124.9084 113588.1782 54049.91898 56238.31726 69836.22088 2533.405821 3992.695334 1232.09282 1837.750309 4426.542314 1297.692628 203.0811664 0 203.081 VASICINONE NA NA NA NA +VAR_551 203.0910767 203.0909649 203.091217 249.7680639 249.0858444 250.0891897 14 14 0 92182.8425 132432.6406 119532.9081 133488.5164 135482.6721 125536.4358 122048.2084 125591.708 70775.26176 70743.23502 68711.14752 52253.41244 51255.16536 52797.74489 39186.86548 44494.86376 39042.65949 26203.33384 24156.10455 28811.49729 26696.0667 19006.90667 21253.25347 203.0910767 0 203.091 "acetone acetate butyrate" NA NA NA NA +VAR_553 203.1386452 203.1386156 203.1401006 55.69125343 55.22813597 55.77579028 17 17 0 1200363.271 1016643.805 872382.4469 1017564.004 1035543.586 1082662.986 1024764.401 964731.5574 623262.8075 538900.6246 536984.9171 314758.2212 279473.5266 326573.1572 157743.9756 177513.4271 199697.5539 0 0 1462.014997 0 0 0 203.1386452 0 203.139 l-alanyl-l-leucine NA NA NA NA +VAR_555 203.1498861 203.1498194 203.1499489 48.76430775 48.21830024 49.31345813 17 17 0 1072958.262 1189364.875 886996.7206 842237.8674 947594.9015 1130675.611 984546.846 803531.5969 909731.5269 838657.5459 977624.3228 784045.9688 718675.0435 681955.7249 615339.1265 628100.9915 602096.5701 0 2625.26542 0 0 0 0 203.1498861 0 203.150 CHEMBL1956111 NA NA NA NA +VAR_556 203.1750732 203.1750077 203.1751724 43.40188632 43.26916006 43.94481484 17 16 0 602487.5626 650808.9808 1248547.081 837528.3513 897335.4745 752923.3898 792545.9847 852995.2001 669241.9689 652951.7782 753135.9932 395129.227 368454.4164 380581.1181 187391.6861 156351.056 191499.7803 2009.82347 0 0 0 0 0 203.1750732 0 0 NA NA NA NA NA +VAR_557 204.0556 204.0554914 204.0558047 48.30722113 48.16531623 48.76885884 20 17 3 2753571.984 3030877.571 2297108.809 2397809.795 2632734.723 2475761.094 2859066.966 2366059.373 1671447.147 1784535.949 1797194.044 1173972.916 1147044.729 1217522.205 951007.8807 923061.0696 875469.5053 9726.326101 3797.840796 4718.937534 1790964.442 1536915.127 1725432.524 204.0556 0 0 NA NA NA NA NA +VAR_558 204.0628122 204.0626704 204.0629975 69.88611832 69.66849878 70.32514049 17 17 0 1650626.746 1353359.395 1116379.496 1361761.616 1431007.271 1355167.511 1311594.18 1335203.496 517871.1566 492003.8641 535035.8212 168339.7765 171235.4599 174921.0704 59860.45816 57353.59828 55159.91702 0 0 0 0 0 0 204.0628122 0 204.063 "Ethanol, 2,2'-iminobis-, phosphate (salt)" NA NA NA NA +VAR_559 204.1226327 204.1225748 204.1227185 60.54707528 60.10856325 60.63834513 17 17 0 145073828.7 127260083.3 104350170 130043257.3 126351982.5 131479916.9 128076615.4 127026455.7 66055954.99 64885743.65 68890245.9 34630746.99 34489346.18 34367224.4 17801363.32 17295285.94 17689915.49 3445.313783 4235.26907 3745.341711 0 1276.916332 0 204.1226327 0 204.123 "Glutamic acid diethyl ester" NA NA NA NA +VAR_560 204.133843 204.1336429 204.1341407 67.08993617 66.64380313 67.14840374 13 13 0 259537.0997 223855.3547 138847.2321 216651.5827 200044.0185 197608.9283 226625.7442 222133.9532 94504.43159 91966.61112 84846.75335 55511.72139 50279.70497 44168.06984 20586.65773 16249.60991 26501.45766 0 0 0 0 0 0 204.133843 0 204.134 Glycyllysine NA NA NA NA +VAR_561 205.0282474 205.0281917 205.0283696 62.21299798 61.67218147 62.60353647 14 14 0 257701.2166 227203.8625 241389.9192 258357.4308 239804.2942 268276.2102 250613.9024 233600.5159 198704.0459 181984.0583 195327.6714 118509.6449 126820.2423 153204.9429 94446.01139 88932.06944 79080.27857 0 0 1225.8904 0 0 0 205.0282474 0 205.028 "ALUMINUM ACETATE" NA NA NA NA +VAR_562 205.0297172 205.0296548 205.0300001 322.0557951 321.6989103 322.1722684 14 14 0 301439.3895 570935.7762 376269.6523 501141.4187 480170.476 441943.556 426809.3225 406099.9954 223395.109 201622.5622 206177.386 94216.50613 107123.2903 111750.0806 48648.57094 51165.56413 38744.12372 0 0 0 9731.593403 7991.155081 5243.785734 205.0297172 0 205.03 ((m-Chlorophenyl)azo)malononitrile NA NA NA NA +VAR_565 205.0968147 205.0967023 205.0968638 254.6459604 254.0811791 255.0381374 17 17 0 16697488.54 15374640.57 11084959.24 14355029.19 15180127.12 14808796.53 14816090.35 14551468.01 6783038.046 6429820.815 6716866.998 3339966.134 3222597.093 3189335.389 1652610.7 1616266.894 1619452.219 2764.799512 2067.694195 4366.539355 1641.597775 7573.063854 12734.30739 205.0968147 0 0 NA NA NA NA NA +VAR_566 205.126042 205.125822 205.1269382 60.54707528 60.10856325 60.63834513 17 17 0 14564176.1 12839483.28 10219219.57 13002732.45 12650494.02 13371493.04 12918604.21 12685750.81 6567799.07 6507395.668 6835911.997 3461989.523 3485083.666 3442841.408 1770715.745 1751759.681 1743943.929 0 0 0 0 0 0 205.126042 0 0 NA NA NA NA NA +VAR_568 206.100244 206.1000352 206.1008917 254.6362915 254.0811791 255.0381374 17 17 0 2023145.002 1791593.238 1360677.013 1738589.981 1786492.352 1829492.21 1744051.669 1683132.293 794783.2365 800332.9404 777388.9043 385575.6832 368063.306 375328.5817 188375.8032 184953.2463 164232.6896 0 0 0 0 0 1268.077322 206.100244 0 0 NA NA NA NA NA +VAR_569 206.1279561 206.1267442 206.1282218 60.55164829 60.10856325 60.63834513 16 16 0 1603281.86 1376848.258 1188068.456 1487048.469 1021585.461 1472458.141 1412185.407 1335837.655 510881.0509 500296.2768 753114.2036 374975.0393 386488.2354 232449.2853 185009.0943 103361.645 178754.1325 3858.44571 0 0 0 1708.510759 0 206.1279561 0 0 NA NA NA NA NA +VAR_570 206.1383264 206.1381407 206.1384007 148.81759 148.5241883 149.776373 9 9 0 43834.01568 50633.92352 99794.9353 72327.14047 74752.89503 74336.63538 72015.07224 76284.1405 31488.66448 30951.01176 30652.6236 17030.42071 18018.44115 13080.55842 2763.976685 4040.438961 2900.453857 5372.845688 2617.739887 0 2181.361805 1310.900779 0 206.1383264 0 206.138 139115-91-6 NA NA NA NA +VAR_572 206.8935241 206.8933986 206.8935576 46.56499838 46.48986639 46.62974671 9 9 0 7677136.596 7123017.36 6883290.72 6829504.892 7186994.199 7233461.525 7157866.694 7000193.07 3460847.588 3379927.936 3643922.874 1664773.983 1653600.283 1911403.114 909392.5957 1053918.154 973924.531 0 0 1155.544042 0 0 0 206.8935241 0 0 NA NA NA NA NA +VAR_573 207.0138811 207.0137776 207.0139845 47.38043222 46.55574615 47.70300973 14 14 0 837632.8725 717238.2896 762427.0965 713835.8028 705429.9611 618754.0848 632672.7917 746509.136 476387.1919 503504.2882 456658.2073 270961.2068 346462.6433 324664.0437 219570.8477 195076.0668 203149.7536 0 0 0 0 0 0 207.0138811 4.8 207.013 "3-Oxalomalic acid" NA NA NA NA +VAR_574 207.0365608 207.0364763 207.0366637 60.50343141 60.06925409 60.7084759 19 16 3 832640.0501 753761.7231 695784.2273 809142.7737 760103.769 813881.1629 743311.6535 798748.1566 271835.5996 254797.4584 265686.0196 117110.9573 127544.9224 112862.6736 52412.63615 55868.40676 59804.74333 0 0 0 358580.8622 362836.3958 335666.5768 207.0365608 0 0 NA NA NA NA NA +VAR_575 207.0872782 207.0872138 207.0873208 132.3936963 131.6623805 133.1008354 9 9 0 39681.94408 63563.10368 56324.08896 49280.94633 58098.66438 51304.97696 39828.82661 57823.20646 30315.31899 27421.68486 30509.99333 11592.39216 18204.81761 10490.56655 10454.31276 7024.970828 5176.768254 2957.807841 2605.78149 8215.466803 1235.795596 5073.910231 2511.090151 207.0872782 0 0 NA NA NA NA NA +VAR_580 209.091707 209.0916382 209.0918107 127.4305264 126.3456774 128.5925427 17 17 0 985512.4992 676828.2693 518122.847 786696.1475 763620.7102 782387.5181 805693.5516 764108.6452 374124.2039 388694.7646 375041.8149 185624.4989 183162.2319 192352.2864 94503.34709 95119.78993 102138.6988 4157.759853 7964.454654 5158.750617 6732.678563 6267.510484 1520.160608 209.091707 0 209.092 N-Nitrosophenacetin NA NA NA NA +VAR_581 209.1168605 209.1167768 209.11713 570.4689113 569.987362 570.8538187 22 17 5 327596.5287 304708.4505 288601.0209 268258.7409 284315.7079 268237.0467 256945.4193 274981.631 223006.5612 218392.6072 215987.5693 168255.2804 185922.3209 187301.2625 180845.7713 174657.7748 151089.1233 151399.4665 161110.9231 147927.0048 142220.9093 155245.6906 173796.1917 209.1168605 0 0 NA NA NA NA NA +VAR_586 210.0497852 210.0496096 210.049871 126.5784457 125.2480072 127.5040325 17 17 0 1058146.904 1078678.194 902751.7246 1044909.353 977679.0208 958221.8988 999942.2419 978825.2767 725736.7284 666504.3894 640085.7392 424889.3701 478884.675 460243.3952 261368.1036 259903.7671 264105.2389 1176.78651 0 0 0 0 0 210.0497852 0 0 NA NA NA NA NA +VAR_587 210.1097507 210.1096192 210.1099078 337.4692688 335.6015553 339.1556672 23 17 6 317417.5749 252254.691 223828.647 261373.6869 268122.9681 253689.2386 266299.3139 269935.0837 188220.2883 189584.0871 187970.1753 142986.9862 166433.3504 152036.3595 156909.2409 167001.5954 145130.2864 142596.0639 144181.1951 133259.3855 130497.444 139217.3114 130637.8805 210.1097507 0 0 NA NA NA NA NA +VAR_591 211.0685436 211.068489 211.0686241 56.25646924 55.79776599 56.39724893 14 14 0 497323.8959 423010.7692 424996.1822 484550.8963 466277.5387 415544.4481 428948.145 448019.7069 258334.6108 264860.5658 260135.9153 119938.2597 135749.7445 145608.9284 65420.64613 60240.79494 57990.60182 0 0 0 0 0 0 211.0685436 0 0 NA NA NA NA NA +VAR_592 211.1073467 211.1072863 211.1076902 111.0821173 109.7890703 111.9327659 14 14 0 147144.2304 171604.7249 98877.91886 140335.7036 133239.2734 142101.4667 140583.6862 141234.6754 63648.29996 70458.95312 72379.68665 39055.42299 32674.82092 38788.02365 9649.656247 18296.5278 13428.30111 3596.891443 5498.99963 5023.863998 1244.790468 1084.072969 2245.114179 211.1073467 0 0 NA NA NA NA NA +VAR_593 211.1437288 211.1436579 211.1438127 335.9466172 334.9687404 336.4640885 15 15 0 863322.519 770071.3989 559066.0065 708651.8156 730815.8151 709278.0152 733614.212 742717.0377 313973.8044 336502.3359 356397.8756 158809.2524 181462.7093 150536.7981 74297.70626 91361.77676 75684.14035 2931.32879 4008.008106 1936.046886 7146.294291 1986.790827 0 211.1437288 0 211.144 "Gancidin W" NA NA NA NA +VAR_594 211.1689006 211.1688397 211.1689937 524.8399727 524.3482411 525.4695042 23 17 6 295589.3355 273399.8359 510877.4056 386225.8901 357457.3989 363870.742 364419.1068 354921.6324 273642.6307 278439.7717 242592.4142 198082.6983 210535.7466 234424.1829 187131.3727 170014.5705 180105.6208 153773.9534 141788.3342 167294.4097 148222.4197 140983.2775 178266.4271 211.1689006 0 211.169 "tridecadienoic acid" NA NA NA NA +VAR_599 212.1641452 212.1639118 212.1642453 449.9578507 449.5148627 450.1674477 23 17 6 377942.6948 372609.9933 287087.5265 402642.9482 443791.7406 453113.1936 440826.4125 431796.321 260613.2612 223645.334 254263.3521 202369.5013 200464.44 177365.178 181556.842 151166.6992 204247.6807 135063.9852 141137.0622 157518.774 111735.4951 122474.8961 146346.7858 212.1641452 0 0 NA NA NA NA NA +VAR_600 212.9991223 212.9990466 212.9992158 55.75338552 55.40488718 56.0101673 17 17 0 9591608.313 9123927.151 6836284.952 8738376.398 8621461.31 8784602.201 8723853.498 8601019.405 4088228.655 3929931.221 3831445.124 1665222.244 1678823.506 1638948.142 638373.3765 684318.1648 668121.3438 0 0 0 0 0 0 212.9991223 0 213 4,5-Dehydroniridazole NA NA NA NA +VAR_607 214.0058764 214.0054647 214.0059464 48.70434165 47.74307445 49.31345813 17 17 0 2478834.935 2301097.605 1777418.22 1555558.186 1720352.305 2035759.638 1567141.606 1537224.718 967005.5472 1159963.075 1046909.547 733121.7455 726467.2691 654110.4739 491336.3647 393980.5324 487778.4839 0 1529.60717 0 3277.188866 0 0 214.0058764 0 0 NA NA NA NA NA +VAR_608 214.0184195 214.0183508 214.0184894 254.6263851 254.1988722 255.0381374 9 9 0 113394.0312 86059.88416 95812.24608 70956.78011 101939.4697 85488.97774 83450.40714 124917.3509 71955.66203 61360.25991 56559.22001 45551.25783 43324.74858 51661.38423 25339.17373 27407.00746 21899.75683 0 0 0 0 0 0 214.0184195 0 0 NA NA NA NA NA +VAR_609 214.1433622 214.1432683 214.1433993 65.49587415 65.4264556 65.95681275 10 10 0 147624.5557 104338.2691 90979.33757 107872.6941 119657.6293 127862.6779 110619.5988 116662.7216 58213.69403 58075.40327 42440.82342 27802.62665 25318.59076 15162.83923 14932.37946 12286.80723 10507.84457 1551.870173 0 2323.273963 1326.12602 1277.363117 1206.392063 214.1433622 0 214.143 "N-heptanoyl-L-homoserine lactone" NA NA NA NA +VAR_611 214.179778 214.1797477 214.1798757 485.3218815 483.9153114 486.2726971 10 10 0 68760.13174 74062.91123 119509.8404 93234.74468 134673.3454 77466.60502 105636.0319 89421.93302 56688.11604 55379.10983 54793.51169 53178.21347 56395.4106 47289.9887 30776.3471 31391.36703 31735.6329 21365.62293 22380.61213 26907.47294 23698.39953 29840.44843 20298.90184 214.179778 0 0 NA NA NA NA NA +VAR_614 214.9172361 214.9171768 214.917319 41.78357223 41.65007023 42.35279865 22 16 6 11820418.85 12796371.77 26564962.29 18289225.51 17489731.04 17760286.92 17623221.55 17866985.1 11497555.41 11890337.32 11448502.07 7225658.452 7225388.374 7172751.254 3970478.403 3685016.502 3785031.385 229258.888 246910.0101 228171.5855 199307.4425 254190.6263 255753.119 214.9172361 0 0 NA NA NA NA NA +VAR_615 215.0158389 215.0155693 215.0159161 61.96064795 61.6336107 62.40001007 17 17 0 2547855.812 2238037.864 2013147.392 2141600.607 2276858.987 2393579.617 2254659.123 2206404.568 912796.8583 879312.0031 990401.2439 338671.3039 384387.7933 357825.134 159322.1733 143598.3483 147607.9902 0 0 1290.676929 0 0 0 215.0158389 0 215.016 18996-35-5 NA NA NA NA +VAR_618 215.1386172 215.1385373 215.1389386 64.95119384 64.59359216 65.5141031 15 15 0 366491.6817 314405.3571 298880.9795 343180.056 352950.6235 311332.6319 347534.1547 302210.1934 147641.3721 168252.2997 179259.1912 77299.38656 77828.54811 73273.40952 37710.62101 37241.66937 21981.37707 0 2432.554256 1924.291809 4061.354185 1133.34862 0 215.1386172 0 215.139 Val-pro NA NA NA NA +VAR_620 216.0321038 216.0319952 216.0322156 73.10159548 72.52050611 73.64300295 14 14 0 279029.6918 236132.789 161322.3685 215792.8704 213196.8829 245994.8315 234127.6833 244411.37 101210.5573 111996.2688 117530.2491 65917.41995 61204.47689 67708.39326 27379.93952 36680.66 29885.4092 0 0 0 0 0 0 216.0321038 0 216.032 2-(2-Fluoroethylthio)-6-(1-hydroxyethyl)penem-3-carboxylate NA NA NA NA +VAR_621 216.0539256 216.0537709 216.0539839 82.93163458 82.33586262 83.08531507 20 17 0 244954.7176 245612.3335 232120.3641 246302.3073 234428.0787 220895.8395 218811.558 249776.1335 162331.6262 190159.1872 154159.6111 121240.6333 105796.7339 110889.1863 58128.2157 51180.04694 43460.34032 0 0 0 0 0 0 216.0539256 0 0 NA NA NA NA NA +VAR_622 216.1226432 216.1225859 216.1227147 54.78663865 53.53727089 55.71370625 16 16 0 296071.0673 198698.4901 205726.5158 269892.6688 277047.2089 297209.0988 294555.7205 308477.9982 233235.477 195972.5995 187775.4332 113850.4677 128648.0834 124046.6345 60624.20765 55718.13549 54482.19956 6732.411327 1606.055324 0 0 4277.357574 0 216.1226432 0 216.123 "Dihydrokainic acid" NA NA NA NA +VAR_624 216.9502051 216.950146 216.9502636 41.76713888 41.65007023 42.2971557 13 12 1 4062557.297 3851325.5 4499644.262 4285580.308 4148784.278 4321893.87 4282571.741 4268042.865 2781028.162 3062604.562 2824968.026 1843432.825 1859302.409 1888476.171 1032235.446 1044629.989 1046172.58 70854.38388 60441.48363 74441.15657 56444.87402 56156.57449 55015.00597 216.9502051 0 0 NA NA NA NA NA +VAR_625 217.0807139 217.080649 217.0807936 420.8505135 420.2724537 421.5189813 23 17 6 714338.758 756039.4811 637129.9824 707234.0386 703422.124 697300.9733 696520.215 709907.2649 566134.7729 565076.3733 575297.644 452523.9377 478184.4411 483337.5326 420027.2888 429938.0821 415537.5093 410938.3655 407773.2482 465684.1536 446686.2494 446775.4266 391165.9596 217.0807139 0 0 NA NA NA NA NA +VAR_626 217.0968316 217.0966581 217.0972821 308.0995377 307.6575302 308.3354672 17 17 0 1130627.527 1300756.607 1489133.883 1350659.134 1347894.228 1380515.451 1318846.016 1408991.135 617640.8245 608448.4937 608544.9231 318677.0415 314141.1605 292035.3651 151153.1173 144231.625 146793.7384 11401.50957 10573.31745 11649.4454 2555.627802 2543.678707 0 217.0968316 0 0 NA NA NA NA NA +VAR_627 217.104886 217.1041598 217.1052521 140.0196489 137.4854087 142.4670418 18 16 2 178652.6658 146401.6302 234354.0719 217324.1796 156969.9993 219179.6227 184792.6074 194940.4222 92314.49191 91775.79899 108533.065 74031.53015 72805.81778 45562.65743 23342.66326 64777.96802 43820.21772 35132.25484 13967.5066 17619.64355 6312.759716 5811.184433 4788.02939 217.104886 4.6 217.104 Trimethylolmelamine NA NA NA NA +VAR_629 217.1290817 217.12878 217.1291787 54.16367351 53.70981502 54.69771729 17 17 0 1211966.765 1072375.343 923103.5257 1025161.378 1110686.394 1105391.21 1024949.851 1093659.289 741028.3622 747386.7798 781538.1186 387101.4682 404495.8254 417755.0133 202571.1274 214779.3846 211332.0902 0 0 0 0 0 0 217.1290817 0 217.129 alpha-acetylarginine NA NA NA NA +VAR_630 217.1542559 217.1542081 217.1546796 54.1386722 53.75540302 54.68583372 15 15 0 397676.7654 326259.5575 318593.1271 310119.8326 313549.447 386704.8938 298495.6015 303237.4604 181132.2986 210425.1101 208695.5113 128570.0165 96069.3692 120347.9454 51747.92445 55752.91843 48520.28193 0 0 0 0 696.0044756 0 217.1542559 0 217.154 Valylvaline NA NA NA NA +VAR_631 217.9521857 217.9520993 217.9522912 41.78321285 41.65007023 41.91291935 13 13 0 561168.1795 557605.1456 664652.9959 653434.5434 482755.0324 651053.1505 575806.3675 678875.7538 315418.8394 370617.4918 416402.6732 275490.0922 268705.7956 227532.8872 143130.5547 139816.7888 138164.3129 3682.768356 1996.918431 5263.415797 0 6866.203149 0 217.9521857 0 0 NA NA NA NA NA +VAR_633 218.1382825 218.1382153 218.1383488 92.4431976 92.0794216 92.8905944 17 17 0 9674581.981 8326054.349 6915765.837 8700345.247 8463777.987 8423305.979 8371960.3 8467349.392 4075259.481 4133792.351 4052354.12 2107500.456 2112462.704 2075556.289 1030037.743 1010061.44 996248.4844 1093.438322 1361.016177 661.9323159 0 0 0 218.1382825 0 218.138 "diisopropyl iminodiacetic acid" NA NA NA NA +VAR_634 218.9474079 218.9472153 218.9476007 41.72516645 41.65007023 41.78761592 9 9 0 515462.7131 467654.8177 607705.4955 591888.267 543664.361 606152.2088 571906.4558 575788.4153 367610.7032 378681.1835 379762.0561 222419.177 277374.3386 248435.2928 120719.6343 130510.6969 126334.6507 7782.006327 5581.137032 2492.796355 3700.124056 3002.878168 0 218.9474079 0 0 NA NA NA NA NA +VAR_635 218.9694684 218.9693194 218.9696641 248.1115122 247.7261327 248.6932608 17 17 0 475843.6838 428479.2382 378019.9762 420177.8931 419282.2747 402829.0031 404157.446 408881.1163 243790.3112 243320.7212 218004.2397 132964.9656 117184.6512 119850.8002 53140.9254 58678.51793 58460.7355 0 0 0 0 0 0 218.9694684 0 0 NA NA NA NA NA +VAR_636 219.0261547 219.0260133 219.0262393 47.69220539 47.09213585 48.39061035 17 17 0 1111157.337 1314161.993 1133179.1 1303059.635 1151634.314 1229138.733 1182829.504 1241378.299 742813.2322 774897.3663 783306.6496 511912.8436 536783.7098 558848.8432 324167.3668 402356.9739 445405.5515 1967.007606 1847.231994 0 0 0 0 219.0261547 0 0 NA NA NA NA NA +VAR_638 219.0824675 219.0823672 219.0825759 45.5567128 45.05569053 46.08428314 17 17 0 12981658.81 12151594.68 10059590.27 10420969.77 10389991.15 13025685.47 11132338.85 11770418.25 8933379.57 9131232.236 8348486.063 6304554.062 5762756.381 6060690.644 4026527.277 4111803.68 4063084.091 0 0 0 0 0 0 219.0824675 0 0 NA NA NA NA NA +VAR_640 219.1416193 219.1401126 219.142286 92.43503755 92.0794216 92.8905944 17 17 0 1051051.945 923779.3094 756690.0166 933608.4883 894308.8898 905145.492 891118.1867 897408.5085 420476.1284 409145.3713 432283.4167 230883.7506 207016.0727 201959.0277 96407.5771 120125.4514 104301.2412 32818.55958 0 0 0 0 0 219.1416193 4.6 219.141 "11-Mercaptoundecanoic acid" NA NA NA NA +VAR_643 220.0340701 220.0340426 220.0341592 406.5311558 406.163089 406.7169015 11 11 0 337846.4068 447483.2735 376353.6489 429406.1425 387878.5003 458790.191 410691.5547 417223.5197 203793.0467 236387.8523 232375.5367 100938.3471 100705.8388 116350.792 42578.77542 48379.83902 56085.61953 0 0 0 0 0 0 220.0340701 0 220.034 73226-73-0 NA NA NA NA +VAR_644 220.0366554 220.0365435 220.0366895 70.32514049 69.81107986 70.4203558 9 9 0 158441.8458 155838.2776 136756.8308 144946.7824 143754.7218 165377.3845 139325.2995 133180.2449 71055.37133 66187.12037 76018.23436 20431.29274 20365.79718 22431.40077 2003.471623 1819.935032 4253.180448 0 0 0 0 0 0 220.0366554 0 0 NA NA NA NA NA +VAR_645 220.0664483 220.0663574 220.0665385 48.69526412 47.25758152 49.17061606 17 17 0 1758726.921 1856033.084 1578433.457 1673140.164 1599865.178 1734542.159 1560446.404 1700363.396 1141297.025 1190934.092 1161744.405 680153.5034 696218.0462 678622.6048 451140.8331 485047.2039 459690.7716 0 0 659.1739074 0 0 0 220.0664483 0 0 NA NA NA NA NA +VAR_646 220.0755947 220.0755352 220.075646 82.94432283 82.7496495 83.52082437 10 10 0 123665.326 72818.08159 73549.68713 102762.8098 66162.53506 81373.71414 86044.39176 67074.82215 76137.59759 52561.57336 61814.03918 29516.14773 44722.14138 37016.84118 33494.56745 19594.69765 24311.40353 1357.042953 0 0 0 0 0 220.0755947 4.5 220.075 OXAMYL NA NA NA NA +VAR_648 220.1175385 220.1174116 220.1176276 147.2195018 145.8715569 149.1621609 17 17 0 454464.0945 392867.6473 290886.177 345003.3885 389803.0378 389080.1097 395671.3045 389332.9669 179485.3185 160519.2662 173926.8518 76496.12641 80379.10793 79834.94781 36934.20068 43160.30546 38992.68225 0 986.7674938 0 1339.183739 0 1354.868074 220.1175385 0 220.118 "pantothenic acid" NA NA NA NA +VAR_652 221.0916483 221.0915414 221.0917496 92.28995995 92.0794216 93.0449242 11 11 0 627750.896 238851.0394 115447.1394 324178.3415 337728.0537 337908.5824 323558.872 324937.0145 149587.5942 141840.7819 157560.4029 72338.49039 72876.36066 68598.15892 35681.81114 34907.52729 33682.45487 2724.299062 0 0 1286.155033 0 0 221.0916483 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +VAR_653 221.091651 221.0916109 221.0917474 154.5256299 153.1305953 156.408511 12 12 0 703307.5253 137377.7456 12291.79101 291641.8493 311178.8402 267846.5384 278025.9019 275050.5815 125555.1711 134781.6352 128385.8153 60531.98481 63388.66677 61618.33262 33485.1612 26992.99517 25016.62071 1511.886347 0 1066.876382 955.5664537 0 1326.177555 221.091651 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +VAR_654 221.0916569 221.0915959 221.0917187 139.4463125 138.6040568 140.7932595 13 13 0 922873.9715 188466.4562 23641.46237 354474.9458 319028.6831 363308.0183 325605.8085 367386.6803 159721.6185 157845.9347 160314.0873 71075.23969 85490.78169 81096.64487 35276.49384 35749.85719 28150.22105 1704.388925 0 2356.658399 662.7562243 3716.979561 1337.232921 221.0916569 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +VAR_657 221.9974498 221.9972834 221.997545 81.66946384 79.66816224 83.05172496 15 13 0 94448.20565 140867.058 110380.3068 105880.7001 114831.0499 107161.8549 109231.3946 98783.45424 99322.36875 88296.70368 98273.05475 76764.30685 66591.16116 69171.44854 44600.76615 47781.3468 32703.9215 0 0 0 0 0 0 221.9974498 0 0 NA NA NA NA NA +VAR_659 222.8787202 222.8786323 222.8788535 54.00798564 53.53727089 59.30853673 15 15 0 1677859.095 1210144.482 1985736.848 1461624.733 1554267.064 1571960.903 1666589.874 1501814.398 636571.8743 677767.3225 699670.5197 184859.8884 186518.3877 207128.2099 44420.93167 57019.63459 49664.61651 0 0 0 0 0 0 222.8787202 0 0 NA NA NA NA NA +VAR_662 223.9883332 223.9879092 223.9884924 41.72081515 38.47075172 42.30827627 15 14 1 242851.3855 194244.713 169195.9412 191225.3058 215719.0483 209860.9934 212272.2848 212444.3659 176525.4566 188526.6935 83445.5828 129885.0158 120669.1297 141707.6805 119836.4964 125046.2013 119363.6485 148440.0208 158665.2748 122840.9463 128389.4086 104046.1012 126487.1856 223.9883332 0 0 NA NA NA NA NA +VAR_663 224.0290314 224.0289368 224.0291215 295.98785 295.6924579 296.2877186 17 17 0 745951.8101 653830.8062 496814.4892 637522.8195 612196.1806 652214.971 632005.0154 613697.8186 368716.4832 371330.8373 363663.9243 204346.4448 200525.965 192730.2008 100092.9808 95154.59482 79682.88632 0 0 0 0 0 0 224.0290314 0 0 NA NA NA NA NA +VAR_664 224.0701828 224.0701349 224.0702491 497.057416 496.6588293 497.2673689 9 9 0 245180.8225 303765.6425 37192.39785 222527.2007 191913.1452 185187.7796 172680.7751 193063.3034 91508.69036 96303.94379 88214.12096 37515.36763 43476.92518 35188.31165 15747.76772 17782.03806 13019.18673 0 0 0 9901.27898 7546.358664 10674.82395 224.0701828 0 224.070 Diphenimide NA NA NA NA +VAR_665 224.8756908 224.8756368 224.8757845 53.55520296 53.06221853 54.54602554 11 11 0 471368.2141 290543.7378 535573.9827 420228.5656 425097.9597 478203.5026 454247.1683 370810.2751 188159.0867 172822.5341 174819.4474 47724.97406 34275.07546 37518.32662 6772.221955 4327.063393 1422.01243 0 0 0 0 0 0 224.8756908 0 0 NA NA NA NA NA +VAR_667 225.0145701 225.0144965 225.0146632 322.0717087 321.6989103 322.2972569 16 16 0 492844.1852 973643.8637 625119.1486 743346.4689 742611.0298 708453.6728 684212.6269 708092.6554 330762.402 326118.5885 365401.1867 156942.4162 176692.6724 173225.622 70066.23792 79427.98665 74458.73258 0 0 0 16275.71908 22367.64659 23406.26748 225.0145701 0 225.015 SC-514 NA NA NA NA +VAR_668 225.0729456 225.0728633 225.0730327 133.3275932 131.9000808 134.6673909 17 17 0 357072.5467 483056.4886 243310.9794 370150.776 382733.4828 334407.0694 319106.366 375167.3372 148709.4447 160839.9458 165354.1443 84945.40576 70096.04563 74976.42872 36226.5007 32453.44693 38290.15873 0 0 0 0 0 0 225.0729456 0 0 NA NA NA NA NA +VAR_670 225.195742 225.1956583 225.1958281 530.0549757 512.8236212 542.412477 25 17 6 2749999.257 2754858.929 3709880.301 3083539.277 3601835.991 2671030.504 3058335.578 3261025.241 2551069.397 2087065.202 2588697.352 2420540.593 2366445.048 1912846.627 1792854.841 2401688.101 1992405.818 991528.9606 2168616.372 1543952.274 1865681.274 2312248.834 1988897.418 225.195742 0 225.196 1,3-Dicyclohexylurea NA NA NA NA +VAR_671 226.0236811 226.0236151 226.0237997 126.5238297 125.7968426 127.5040325 13 12 0 78531.14756 133722.5845 70964.11166 103800.9396 108571.2141 105224.4533 109688.7658 88985.33764 79135.39548 81040.00198 79009.70118 43369.07328 49437.74816 57514.64499 28149.59312 30565.29069 29174.74508 0 0 0 0 0 0 226.0236811 4.4 226.023 "ORF 5513" NA NA NA NA +VAR_672 226.0446608 226.044496 226.044764 69.88611832 69.69301892 70.32982532 17 17 0 1836821.056 1753182.802 1141619.676 1637248.023 1425638.625 1733041.134 1584441.051 1525379.011 794483.0474 825124.8932 867715.2959 497273.6549 486688.6639 494104.9496 270913.0052 269347.1485 285225.3761 1541.676712 0 0 0 0 1394.536843 226.0446608 0 226.045 SCHEMBL3265116 NA NA NA NA +VAR_673 226.1042764 226.1041968 226.1046269 255.3313927 254.9591167 255.6901041 12 12 0 137912.3228 309976.8379 281922.1587 271476.1907 245802.8182 243011.0452 216888.8056 253073.2624 108201.6664 109152.0876 123301.924 59095.19151 66472.1165 57229.6268 22403.47058 29406.9201 33750.73591 0 0 0 2724.076592 2280.882191 3218.981548 226.1042764 0 0 NA NA NA NA NA +VAR_674 226.1045609 226.1044951 226.1048184 60.06925409 59.5659894 60.59734442 11 11 0 418994.7888 388852.2663 284309.1397 332778.4459 308524.7365 436277.9212 382294.006 386735.842 127654.7965 128837.9301 131681.4619 24901.1885 44159.04296 33877.59115 8878.938086 14011.611 11926.1603 1049.128287 0 0 0 0 0 226.1045609 0 0 NA NA NA NA NA +VAR_676 226.1770868 226.1769828 226.177358 242.4614714 241.2791362 243.2706631 17 17 0 247706.422 173759.9405 351260.4667 252398.9377 259375.4354 248310.7277 254209.8835 259805.1043 138909.825 136544.656 132759.8398 56288.88466 62508.3472 62220.06746 33137.08361 30994.24783 31141.57745 0 0 0 0 0 0 226.1770868 0 0 NA NA NA NA NA +VAR_677 226.1797555 226.1796865 226.1798447 483.5409955 483.3218708 483.8009794 23 17 6 3167347.723 3639715.613 3530634.731 4059095.98 3945765.266 3995425.958 4001002.12 4200935.842 2417339.765 2459883.918 2502987.539 1600099.618 1672324.416 1567464.053 1239585.952 1212202.035 1160720.195 1148702.27 1092125.163 1079613.377 816188.7527 762925.5403 826383.7412 226.1797555 4.4 226.179 "Flavored Colestid" NA NA NA NA +VAR_678 226.1990922 226.1989911 226.199523 529.990883 529.5936112 530.3791311 23 17 6 197807.2617 261369.9696 423047.3817 264334.9389 314034.1438 241977.7779 326173.5563 301426.9991 199338.6564 242925.4696 256287.087 211607.5231 225636.2869 229473.2355 192256.5732 214346.6386 250668.334 238992.4361 204773.5127 182916.5736 196277.7689 162401.5939 167357.423 226.1990922 0 0 NA NA NA NA NA +VAR_682 227.0116167 227.0115473 227.0118411 322.1145121 321.5195034 322.2972569 11 11 0 144349.4458 314406.3063 183239.5487 237468.319 226867.7804 224218.8904 235923.1952 200483.1751 105797.3384 90127.45909 112874.1796 45718.23076 51963.31258 61683.2626 21980.19595 26182.61313 26163.20347 0 0 0 4599.143908 3967.597794 6496.314534 227.0116167 0 227.012 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide NA NA NA NA +VAR_683 227.0286384 227.0285575 227.0287164 244.8063828 244.4750522 245.5003029 11 11 0 61965.54533 73376.46603 60813.47852 59246.73816 56517.21534 56761.63264 57944.92438 52725.994 31585.56303 41893.21982 32555.23644 14036.08875 21488.9165 13306.4207 8315.184781 6255.772462 5226.532924 0 0 0 0 0 0 227.0286384 0 227.029 68131-04-4 NA NA NA NA +VAR_684 227.0480054 227.0478067 227.0482828 69.88218684 69.69301892 70.64491052 14 14 0 161049.7205 147191.3203 101699.9827 145907.0611 112713.7713 155565.917 148401.9867 155287.9502 73904.53116 65888.1613 81105.5568 38897.64519 40493.43869 50108.57508 17271.17706 27172.54612 15006.05439 0 1184.524196 0 0 0 0 227.0480054 0 227.048 NA NA NA NA NA +VAR_685 227.0787015 227.0785816 227.0788994 254.59086 254.0116891 254.9731768 17 17 0 4937678.272 4446640.051 3159866.926 4190834.481 4503197.08 4282183.325 4119691.515 4366265.859 1604071.475 1462795.199 1559136.564 505133.4231 617440.8449 544097.1762 213607.0946 229391 218836.9632 0 0 0 0 0 0 227.0787015 0 227.079 phospholysine NA NA NA NA +VAR_686 227.1022075 227.1021667 227.1027935 140.5129802 139.1628773 142.4670418 14 14 0 217697.6421 183404.7486 144678.7579 176820.5053 193040.7127 182799.9818 185157.3559 179868.5323 78978.08373 82279.52531 89653.42919 45161.82559 41983.37009 44950.94681 22439.87262 13213.49992 14186.87591 1486.017145 2772.357634 2500.422933 1226.829398 0 3450.015105 227.1022075 0 227.102 porphobilinogen NA NA NA NA +VAR_688 227.1273269 227.1265685 227.1274465 724.6482676 724.1764112 724.8912188 13 13 0 1068175.255 832677.6128 600234.4989 551227.2482 586022.6169 582963.2197 644669.1663 625223.7134 232627.9117 267598.8816 264585.5045 85014.41774 100411.0347 75692.18612 33221.17881 57719.89143 34477.93996 15062.15698 20992.78407 21692.6091 20748.04468 11666.88426 21833.36329 227.1273269 4.4 227.128 "1,3-Butanediol dimethacrylate" NA NA NA NA +VAR_692 227.1831175 227.1829284 227.1836263 483.4712541 483.1162686 483.8009794 18 16 2 399766.7851 509493.7434 525014.2722 526635.2442 493056.1193 534415.0632 508076.2292 529165.4236 308502.2385 308389.2916 288532.099 202202.1274 189846.7274 182587.8848 146871.2701 147104.661 146159.9312 141931.2912 112518.8863 128297.0771 78478.24912 94144.20019 91299.02755 227.1831175 0 0 NA NA NA NA NA +VAR_697 228.0820311 228.0819394 228.0820992 254.4025994 254.0116891 254.9731768 12 12 0 531284.6065 487298.9379 357409.327 422555.4194 457511.0898 457956.7241 434311.8069 457878.773 133988.7817 146706.0676 172715.1761 56138.3816 55571.63704 57797.04738 16880.31653 12001.47409 19350.38889 0 0 0 0 0 0 228.0820311 0 0 NA NA NA NA NA +VAR_698 228.1201922 228.120137 228.1206055 149.1517162 148.6338925 149.5178477 9 9 0 41851.09513 51795.96311 81725.745 60111.35712 54916.51979 60194.44679 64908.03657 61234.57259 22561.17836 23141.08418 28967.26334 9303.72823 11326.08988 8378.490712 3733.696494 0 5534.897894 1445.388401 1277.277102 3189.572049 0 0 1151.74253 228.1201922 0 0 NA NA NA NA NA +VAR_699 228.1953863 228.1952908 228.1954675 524.9187216 524.5678451 525.4040387 23 17 6 2448419.59 2233804.888 4026554.543 3060880.972 2995888.417 3009201.673 3161644.198 3146500.304 2044790.457 2097177.541 2088365.089 1688777.712 1666732.355 1769208.592 1443469.915 1482041.083 1398658.658 1189307.562 1247374.14 1255632.859 1238389.625 1231969.399 1226844.811 228.1953863 4.4 228.196 Cyprodenate NA NA NA NA +VAR_703 229.1178555 229.1177657 229.1180374 51.92859895 51.08931029 52.46112285 17 17 0 1067069.725 960378.7742 909443.6961 1037350.317 1032893.428 914447.7152 980119.7022 1002140.951 729368.4395 821814.7101 667454.8779 521919.549 554253.1753 542854.4801 306207.7238 350166.5276 303560.6299 1514.97431 1353.754281 1003.238616 0 0 2282.35764 229.1178555 0 229.118 H-Pro-Hyp-OH NA NA NA NA +VAR_704 229.1430078 229.1428223 229.1430856 396.1220637 395.6747067 396.6616486 23 17 6 208523.256 199777.4625 143764.208 215505.4344 194606.916 203592.2819 203208.2731 218187.6923 133390.1882 151731.0327 150546.7805 118095.4815 137496.3678 148165.2343 118156.4406 117502.0449 123714.7682 119855.7892 108950.5649 105810.0528 114420.3007 107887.7301 110308.7369 229.1430078 0 229.143 "Traumatic acid" NA NA NA NA +VAR_705 229.1542432 229.1541338 229.1543275 85.15608896 85.02314228 85.27145837 9 9 0 4744182.631 4076948.974 3413438.53 4247029.395 4124017.919 4159364.626 4073837.988 4202189.409 1906255.135 1889987.893 1858794.077 969665.3211 971090.3622 940258.811 470471.3779 486263.1076 456437.2165 4766.011092 3163.457834 8114.525903 1117.800551 8122.153077 4433.100197 229.1542432 0 229.154 Isoleucyl-Proline NA NA NA NA +VAR_706 229.1542631 229.1541543 229.1552442 63.6043748 63.29115913 63.88375836 17 17 0 19529350.77 16613113.6 14099265.74 17246823.57 16964992.61 17019715.69 16777836.75 17006557.61 7379867.86 8319560.042 8553383.242 3897132.383 4442544.354 4437882.312 2230302.766 2355374.345 2301787.726 18630.11815 9113.338193 10572.01704 8072.090938 19673.28094 9063.920195 229.1542631 0 229.154 Isoleucyl-Proline NA NA NA NA +VAR_707 229.1987337 229.1986141 229.1989441 524.8839944 524.4705419 525.4685665 23 17 6 299354.5378 265653.8354 489902.6163 369595.0831 338490.6769 365390.756 349236.9256 360724.044 238099.1467 249935.3862 234949.666 186421.4464 193645.1909 209382.5737 143180.8897 176493.5202 155824.1441 140612.5823 159906.3552 130580.3192 135029.056 131264.7235 145195.8698 229.1987337 0 0 NA NA NA NA NA +VAR_708 229.9741353 229.974115 229.9742448 64.95449455 64.74471136 65.5141031 11 11 0 100678.2007 101153.4961 121232.4624 130687.3912 95224.0304 116772.3783 107270.3306 106461.8502 80123.23578 66966.99713 86699.65948 59775.93687 53805.80556 65839.782 38740.74899 49295.6311 44736.76652 12595.02597 13634.01859 15933.07935 1547.876703 2958.718354 0 229.9741353 0 0 NA NA NA NA NA +VAR_710 230.1018338 230.1017626 230.101907 115.5344239 114.797042 115.6809172 9 9 0 63335.51639 54920.68647 41937.41574 56936.55879 49853.28223 55255.72938 58704.84055 48441.64514 27134.14061 24531.5689 25283.8497 10081.53281 11034.01224 7142.214974 4849.034078 2455.293715 2374.576613 1405.81573 0 0 0 0 0 230.1018338 0 0 NA NA NA NA NA +VAR_711 230.138231 230.1381731 230.1384125 113.9114341 113.1287228 114.7230613 12 12 0 125719.7197 97346.55607 78415.55986 98825.04878 96981.3086 87217.31088 105336.2357 93551.80381 43444.69238 55731.34802 50270.97411 22098.44339 20613.80673 20046.24066 5282.645463 9728.060305 11214.326 0 1387.446568 0 0 0 1362.084363 230.138231 0 230.138 butenoylcarnitine NA NA NA NA +VAR_712 230.1382472 230.1381687 230.1383317 76.76227847 75.231276 78.35743249 12 12 0 489254.4799 160302.1454 291583.9065 305007.8744 280978.718 282349.1625 297276.1301 317211.7908 128364.2124 91950.21534 113182.8829 30705.03739 47053.60992 46067.33341 12939.29508 9899.331403 15471.94079 2694.458211 0 0 0 2359.234483 1699.324665 230.1382472 0 230.138 butenoylcarnitine NA NA NA NA +VAR_713 230.1575556 230.1574927 230.157648 85.12613645 85.04421149 85.56801288 9 9 0 528705.4415 423593.7404 373770.3223 441748.0424 455855.0356 413321.6247 432032.6947 453758.2662 184458.1048 185206.4762 197259.4761 91503.20087 84786.17434 88547.46702 37966.29828 33631.31114 37577.92715 0 0 1194.344196 0 0 1327.813623 230.1575556 0 0 NA NA NA NA NA +VAR_714 230.1578683 230.1574947 230.1581129 63.49625889 63.28575269 63.88375836 17 17 0 2177721.204 1859137.259 1665261.433 1944300.159 1903279.301 1847097.929 1809001.329 1956120.146 830389.0856 878348.8754 970013.933 447580.5227 438751.1097 443226.8638 167578.6216 221267.748 228889.3042 0 0 1193.274221 1275.000833 0 0 230.1578683 0 0 NA NA NA NA NA +VAR_715 230.2474083 230.247302 230.2475742 590.7132841 590.3780773 590.8232773 23 17 6 1945688.13 1785814.75 2137786.017 1919684.205 1859992.014 2020769.378 1869441.462 1815142.092 1515826.771 1561048.647 1473453.879 1356635.848 1465967.297 1398036.137 1256811.759 1215753.16 1297017.015 1205450.51 1187469.106 1168127.055 1186365.982 1178634.136 1251145.801 230.2474083 4.3 230.248 "Xestoaminol C" NA NA NA NA +VAR_717 230.8895201 230.8894043 230.8896064 41.24595848 41.108268 41.91291935 23 17 6 1458416.277 1579488.349 2028346.247 1933693.88 2014941.556 1697308.313 1634016.236 1791868.398 1597415.067 1644409.719 1548360.229 1301091.163 1317959.765 1475383.337 1154210.021 1199460.723 1173115.72 704408.7652 633323.3109 671948.4593 543156.6221 641757.1342 596582.7506 230.8895201 0 0 NA NA NA NA NA +VAR_721 231.0735704 231.0734971 231.0736494 127.1659952 125.7968426 128.5925427 14 14 0 443281.9254 310487.0683 165185.3219 361436.0413 330637.9773 330903.1352 295794.3333 325768.6026 114044.1816 112760.4712 114740.4044 42035.60876 45896.17685 52141.27134 17580.6524 15032.06471 17605.12532 0 0 0 0 0 0 231.0735704 0 231.074 62936-56-5 NA NA NA NA +VAR_722 231.0834382 231.0831718 231.0835589 146.0299139 145.7091841 148.6029011 13 13 0 121807.4069 94535.52122 90708.86968 98792.73994 99493.99509 108476.0586 114906.809 113097.3599 48666.08944 48435.11318 45424.17895 24486.48143 20540.17969 24740.37309 16760.73823 15916.25278 15709.92279 6784.759398 6366.543704 1156.780889 3119.912459 2602.445428 3822.632158 231.0834382 4.3 231.084 BI-L-226 NA NA NA NA +VAR_723 231.083464 231.083357 231.0835427 66.92410748 66.51323429 67.34280802 17 17 0 2998034.427 2818979.096 1881456.977 2537029.457 2421697.045 2599932.992 2612482.372 2614943.289 1306964.479 1297808.606 1445277.72 737551.9958 786490.703 740057.899 441482.2467 448105.515 430583.1975 0 1828.087642 1346.023111 0 0 0 231.083464 4.3 231.084 BI-L-226 NA NA NA NA +VAR_724 231.1222638 231.1221469 231.1223318 342.5317616 341.9059101 343.1372023 23 17 6 115330.7426 100009.2344 112276.2011 118536.013 123198.7117 98903.86756 114378.1971 120768.1717 81392.08255 99828.19763 83810.26337 76231.45682 73759.56451 85375.41988 76233.20122 85767.09485 68791.754 79332.29488 77229.11169 77831.2208 64148.55962 63524.7199 71992.74915 231.1222638 0 231.122 Gluma NA NA NA NA +VAR_725 231.1446845 231.1446357 231.144774 63.30721581 62.88970311 63.78681043 13 13 0 240563.8614 237911.2325 202244.1232 246193.6165 269277.4322 217087.8376 221968.4554 245018.899 101894.8419 112952.8356 117704.0817 62925.67549 63379.01372 65142.443 24614.81742 26814.85019 23783.5983 0 0 0 0 0 0 231.1446845 0 0 NA NA NA NA NA +VAR_726 231.2507617 231.2506386 231.251022 590.5429946 590.08581 590.9565314 22 16 6 224321.2135 246184.145 283098.1874 240004.4393 250729.7146 223256.7564 236577.602 230508.5172 187017.6254 168792.7964 191418.0942 168453.6407 175613.3008 158269.9498 141341.4559 153329.5468 159260.644 150690.9393 118427.8014 106618.4439 117746.1007 142454.3341 159840.8969 231.2507617 0 0 NA NA NA NA NA +VAR_727 232.0262181 232.0260636 232.026317 82.84865237 81.79189593 83.08531507 17 17 0 949611.5815 899860.6323 793495.0149 868344.0429 840643.4649 885557.2177 826103.5009 847135.5379 621973.3946 651038.1363 637660.1966 429503.5819 442580.6928 465547.6956 266558.5967 279964.4173 291762.4648 0 0 0 0 0 0 232.0262181 0 0 NA NA NA NA NA +VAR_728 232.0269974 232.0268971 232.027062 136.8344052 135.8099268 138.5642165 17 17 0 1362944.035 1133320.864 869129.8801 1149734.379 1117046.896 1127803.852 1095609.438 1105617.376 529451.8296 554285.5871 532139.5491 258430.6318 268749.6699 244294.4845 120786.1686 119523.3429 125931.1694 0 0 0 0 0 0 232.0269974 0 0 NA NA NA NA NA +VAR_730 232.0633484 232.0632493 232.0633893 89.4871917 89.32135776 89.67255021 9 9 0 82706.86318 75615.6453 61541.3676 66750.62846 78221.40766 66341.11763 70675.16448 74481.80292 31380.25691 28732.19699 28309.43288 14566.16788 13808.48137 13471.6467 2620.542429 5065.73383 2862.055099 730.6145486 0 0 0 0 0 232.0633484 0 0 NA NA NA NA NA +VAR_731 232.0867897 232.0866695 232.0870691 67.08993617 66.42652157 67.34280802 11 11 0 216462.9849 186794.503 106984.8506 183694.2874 157511.1717 162793.0992 160120.9902 159327.0302 69537.74166 90102.97967 83664.30084 42334.0752 50950.55106 49262.79544 35154.75704 28297.8773 24977.19184 0 0 0 0 0 0 232.0867897 0 0 NA NA NA NA NA +VAR_733 232.1538447 232.1536935 232.1539569 209.0740138 207.2147427 210.3595438 17 17 0 3274076.264 2935227.606 2282736.331 2809208.018 2818956.267 2860975.023 2841830.823 2935611.465 1397000.316 1338718.561 1416934.348 696910.1724 697721.2198 653370.8995 351631.7301 327145.162 324826.9916 1330.194701 0 0 0 0 0 232.1538447 0 232.154 O-Butanoylcarnitine NA NA NA NA +VAR_734 232.1539176 232.1538173 232.1540025 189.3382743 187.2429862 190.4655753 17 17 0 2476310.244 2227064.399 1803411.113 2248553.04 2229207.777 2257109.856 2178642.944 2161592.237 1080442.75 1044451.456 1074215.126 524027.3722 540105.7647 516379.7359 251386.5185 240187.7202 250807.1021 1329.5247 0 0 1698.036969 0 1503.843145 232.1539176 0 232.154 O-Butanoylcarnitine NA NA NA NA +VAR_735 232.9225187 232.9224674 232.9225766 41.73985662 41.68897494 41.81249785 4 0 4 320539.0727 311261.7651 201857.5094 306215.856 268194.9713 272781.5653 243333.0419 245457.734 238219.5404 261444.368 221417.2514 185981.6625 199340.7171 227978.1695 163602.8459 185483.6967 208251.0838 99493.67588 70189.21196 138413.8364 113961.1443 124252.2624 51862.40053 232.9225187 0 0 NA NA NA NA NA +VAR_736 232.9277275 232.9252902 232.9277698 41.78233314 41.65007023 42.2971557 18 15 3 4273323.852 4782179.065 9490229.198 6524800.197 6097952.112 6432820.749 6379127.075 6480304.575 4291518.543 4720431.751 4470076.402 3243291.989 3049412.569 2939518.036 1744351.541 1888255.892 1742777.867 112487.5301 136603.2017 125354.0027 83914.53617 97507.06682 72906.61585 232.9277275 0 0 NA NA NA NA NA +VAR_737 232.9850703 232.9849326 232.9851409 342.5128777 342.2122242 342.7328514 17 17 0 4130184.852 3865317.593 3471490.4 3753641.159 3808617.219 3679798.268 3798507.847 3830953.472 2613989.757 2661200.047 2742301.733 1706968.21 1688566.865 1738422.414 944492.6012 952468.2855 959539.3687 0 0 0 0 0 0 232.9850703 0 0 NA NA NA NA NA +VAR_738 233.0302896 233.029512 233.0305584 136.4812604 136.0157967 138.0069556 10 10 0 106842.6003 74092.05718 67505.34952 75949.12933 87195.68507 74143.44589 80119.2306 74433.24436 32788.61634 32938.88084 31768.26804 18000.91214 11250.20678 18543.4346 4195.943299 2237.008407 3114.140547 0 0 0 0 0 0 233.0302896 0 233.03 1,1,1-Trifluoro-3-((4-mercaptobutyl)thio)-2-propanone NA NA NA NA +VAR_743 233.077925 233.0776068 233.0780876 416.2098409 414.9342377 416.6338174 23 17 6 184378.6569 234809.6048 199014.1103 218045.491 237106.3478 234445.7647 189327.3685 234563.1114 151530.3874 134458.0466 124160.3101 84940.81787 97080.51635 88828.07104 88686.25356 78409.31602 76799.69129 60309.21758 40399.97257 50712.45614 46434.76954 43939.94398 46731.08911 233.077925 0 0 NA NA NA NA NA +VAR_744 233.0916419 233.0915848 233.0917153 463.682957 463.2565997 463.8872755 14 14 0 367082.7258 319479.8749 273144.06 343799.2823 311781.8191 349219.9742 324152.3776 327077.2767 142820.4435 168020.4661 136214.8788 66722.73296 70809.77738 79820.56076 32122.21811 43087.09956 34217.52631 0 0 0 0 0 1500.688732 233.0916419 0 233.092 DAZOXIBEN NA NA NA NA +VAR_747 233.1572231 233.1556233 233.1574398 189.2725624 187.2429862 190.4655753 16 16 0 278146.2024 246866.3517 202857.1953 242020.2276 255781.729 256258.1691 219591.0549 244513.5064 106068.4302 108013.6671 108807.8735 79966.25163 49795.91415 47604.22898 25523.58678 38717.81803 43806.39071 32923.42972 0 0 0 0 0 233.1572231 0 0 NA NA NA NA NA +VAR_748 233.988279 233.9870235 233.9885755 342.4873602 341.9597053 342.7328514 17 17 0 287242.5088 266755.689 238609.8214 253989.0385 251711.2004 268048.3968 261807.1197 268593.3001 174521.4052 181250.6694 173727.5068 104664.7672 114508.9314 114728.1263 51842.34323 65462.1877 60603.43105 0 0 0 0 0 0 233.988279 0 0 NA NA NA NA NA +VAR_752 234.9434568 234.9431947 234.9438096 248.2055239 246.9066348 248.8422315 11 11 0 66628.20031 62561.34231 51942.7762 53982.95066 58741.47885 56523.86191 74343.99496 58965.18598 23425.38745 34226.02959 35044.20451 25027.20736 13069.52984 26433.96939 8498.902215 13701.42636 7415.164081 0 0 0 1336.64045 1197.249656 0 234.9434568 0 0 NA NA NA NA NA +VAR_753 234.9808145 234.9807103 234.9809154 342.4873602 342.1387685 342.7303374 13 13 0 149748.9925 133601.9313 125076.4143 141999.8232 153501.798 137633.361 134724.8893 123292.7654 87935.8211 113329.8008 101774.2157 63178.39774 56488.14828 62940.16808 28848.99495 29130.25916 37632.53265 0 0 0 0 0 0 234.9808145 0 234.98 Naphtho(2,3-c)(1,2,5)selenadiazole NA NA NA NA +VAR_754 234.9809789 234.980937 234.9810985 55.69125343 55.22813597 55.77579028 17 17 0 7811738.536 7087486.68 5083367.175 6814242.995 6989163.052 6775282.097 6589617.584 6735444.86 2723687.682 2805902.597 2761226.632 1158017.317 1128928.745 1155199.786 473286.3313 451473.4297 452085.6833 0 0 0 0 0 0 234.9809789 0 234.98 Naphtho(2,3-c)(1,2,5)selenadiazole NA NA NA NA +VAR_755 235.1184857 235.1184192 235.1187923 65.49403229 65.14230329 66.05846387 15 15 0 552864.8845 518538.1322 682253.2675 603638.4263 566074.7005 557755.6758 565750.6897 610582.5734 313285.2765 291126.4635 317734.9087 154251.2095 145086.8291 129278.0986 79791.47504 71723.73503 84712.03069 7566.179995 12905.92846 11381.68488 5373.542088 0 1256.314892 235.1184857 4.3 235.119 Mepirizole NA NA NA NA +VAR_758 235.9843194 235.9842614 235.9843963 55.70526875 55.16961732 55.77579028 12 12 0 358462.9448 325494.1922 242424.6388 293397.9752 307143.7272 316469.9579 278970.2828 276300.0426 112130.6892 131718.464 131119.1252 52425.85785 42666.89387 44723.37046 17681.08306 17412.06337 9034.778535 0 0 0 0 0 1069.813113 235.9843194 0 0 NA NA NA NA NA +VAR_760 236.1617265 236.1616302 236.1620027 485.7412529 485.0587809 486.4244032 24 17 6 345415.6746 316745.524 467990.1557 380298.9001 414495.381 393326.3517 410394.1196 375646.305 212514.2861 237654.7663 253695.6537 171711.3033 171029.5003 174107.7693 123725.3006 122975.7208 143650.627 89381.98216 109848.8484 120602.1104 110765.3888 91239.05712 101617.2813 236.1617265 0 0 NA NA NA NA NA +VAR_761 236.9976908 236.997631 236.9981031 61.70111613 61.55393121 62.05340844 17 17 0 2064948.561 1683404.366 1463689.62 1672554.513 1619644.643 1764200.984 1789182.527 1699446.213 594633.6903 574319.0035 617870.4386 256786.062 255823.1791 228870.9968 80745.03019 108445.6561 104960.3842 0 0 0 0 0 0 236.9976908 0 236.998 "Disodium citrate" NA NA NA NA +VAR_762 237.0865287 237.0863435 237.0866359 133.6470856 131.9000808 135.2236516 14 14 0 547237.2593 185431.2403 74824.30695 276239.8765 246101.1559 262253.7691 281000.3372 265589.3978 125248.5969 124683.954 109659.8764 55097.59019 51797.49258 52326.18085 24403.50907 23670.15029 22931.31969 0 0 0 0 0 0 237.0865287 0 0 NA NA NA NA NA +VAR_765 237.1480434 237.1478228 237.1481448 526.8165588 526.51957 527.0154481 15 15 0 434609.3496 452104.3932 168909.1284 350924.6928 316385.3485 385508.1924 364210.1929 359916.9351 179230.7827 193980.3591 194348.8747 107763.3405 120888.7156 108759.4048 54139.66779 70228.02444 88233.39107 40618.54348 57107.78836 14700.46718 18230.21186 16321.01805 40654.40852 237.1480434 0 0 NA NA NA NA NA +VAR_767 238.0988769 238.0987991 238.0989693 365.62518 365.2743309 365.974406 17 17 0 1987939.228 1587603.783 1285109.176 1579453.217 1697636.752 1652091.222 1645276.252 1563383.352 811779.7199 776853.9234 828457.8596 392193.619 389588.5265 410697.6954 195500.687 204959.039 195748.2122 1554.914674 0 0 0 0 0 238.0988769 0 238.099 Esketamine NA NA NA NA +VAR_768 238.1773226 238.1772457 238.1774169 457.6581468 457.2445818 458.0900075 11 10 1 176746.2364 215071.3646 338907.7485 231422.3707 256416.2534 254698.833 238929.5111 257324.3931 116115.9153 137543.5377 150635.5292 82487.67358 86335.75604 98890.58937 68535.35415 69598.315 65709.66594 65771.51373 55939.37135 69147.15157 42703.18318 46078.13079 45778.31812 238.1773226 0 0 NA NA NA NA NA +VAR_770 239.0886308 239.0884589 239.089881 365.0886233 362.7135813 372.1120291 24 16 6 769748.6747 480322.6285 352129.9233 406974.7798 251766.4069 440868.8862 403877.6264 486320.8999 169225.7407 233809.864 307494.3735 225819.9391 208572.5834 180367.2778 136077.5767 180690.2937 182827.1646 92716.78578 142624.2703 186778.6809 164193.1375 180109.9097 132794.4096 239.0886308 4.2 239.088 N7-(2-Carbamoyl-2-hydroxyethyl)guanine NA NA NA NA +VAR_771 239.1484627 239.1483519 239.1485715 244.4759744 243.5110227 244.9431445 23 17 6 1136659.494 1253231.598 1234672.644 1309681.09 1353180.957 1397272.464 1397505.36 1479349.666 894488.8972 835638.8866 767928.074 494569.4363 510311.0242 500087.0086 371343.6585 501233.1055 378546.6818 268767.9694 259029.0481 195642.512 200946.8947 214433.9039 170122.1698 239.1484627 4.2 239.149 "Pentaethylene glycol" NA NA NA NA +VAR_774 240.0958566 240.0950869 240.0960415 365.62518 365.4798776 365.9859658 13 13 0 618152.7826 509438.013 376708.7828 490202.6277 483206.7134 499974.4171 545882.5512 509116.2519 233989.3941 231647.778 219836.5533 122926.8723 122713.9399 119065.3676 52352.85648 49518.59122 49619.7904 3453.935086 0 0 0 0 0 240.0958566 0 0 NA NA NA NA NA +VAR_775 240.1014567 240.1013561 240.1015601 120.6162237 119.1386853 121.9764443 17 17 0 827354.7291 696719.3785 553334.594 680962.7509 685754.4103 699587.7868 721377.3312 680141.3119 329510.4342 316925.6921 323193.723 167452.7539 147936.8916 145258.2226 78833.21179 81676.28437 87681.81628 2748.038862 0 0 0 0 2175.11478 240.1014567 0 240.101 SCHEMBL14868788 NA NA NA NA +VAR_776 240.1490898 240.149031 240.1492142 394.9442567 394.6364786 395.3091748 10 10 0 110646.4232 54469.76434 118296.4495 100284.1539 101203.5901 110438.8778 98028.07163 85385.88743 60473.66688 61090.67136 65238.92539 55845.88576 60631.04379 52243.31698 43096.96322 33129.89669 36745.83551 21165.48158 15986.75809 18694.23058 41185.20543 35824.89805 30542.17142 240.1490898 0 240.149 3'-methyl-dimethylaminoazobenzene NA NA NA NA +VAR_777 240.1518505 240.1516953 240.152364 244.3161853 243.5110227 245.0472294 13 13 0 106386.3401 104140.8491 122479.4525 128221.7973 123709.1834 124181.5992 140985.0641 138232.5554 62718.3243 63453.27914 65724.68014 43170.1745 39420.95443 36833.42605 26446.75494 17593.02542 22449.28888 6838.628637 7570.315069 12318.74518 11705.1858 6591.061766 8967.270646 240.1518505 0 0 NA NA NA NA NA +VAR_778 240.2317523 240.2316485 240.2318336 548.2794335 548.0419147 548.6327735 23 17 6 2186975.238 2188018.519 2207907.12 2149685.303 2148585.607 2184039.25 2095671.13 2081404.281 1392535.679 1470000.937 1511337.843 1110064.189 1124741.628 1082150.225 1036737.302 999933.1147 1002047.437 924807.9573 962443.9203 845623.8692 832795.6009 833442.8212 859405.8164 240.2317523 0 0 NA NA NA NA NA +VAR_779 241.0304612 241.0301818 241.03074 50.316682 47.74307445 52.39365149 13 13 0 282047.1921 346461.4711 341683.1241 351538.6791 342262.1874 307470.7608 342950.5258 329178.4254 231878.4489 234036.7081 288102.8258 240038.9149 262106.0942 231368.4608 158483.5552 224209.0959 210309.2573 0 0 0 0 0 0 241.0304612 4.1 241.031 DL-CYSTINE NA NA NA NA +VAR_781 241.1047872 241.1047262 241.1052496 120.5483998 119.798977 121.9764443 11 11 0 113309.9107 91200.92051 77493.19345 96289.92194 83884.50596 98636.14768 95141.05577 81928.77538 48330.6969 42784.30059 47862.41832 21139.71517 19855.50075 21389.90179 6603.281287 5212.668005 10668.64814 0 0 1130.566655 0 0 0 241.1047872 0 0 NA NA NA NA NA +VAR_782 241.1542391 241.1541173 241.1550559 66.40080522 66.00231797 66.60303048 17 17 0 2389227.788 2142980.716 2411714.103 2141182.917 2617210.575 2126040.136 2169111.446 2183732.483 1043511.433 1185555.042 1014657.274 516100.1841 563261.7929 538877.7382 291841.21 259767.263 320160.9129 5959.008046 4337.511299 6131.453757 6468.764413 3243.202078 10115.31779 241.1542391 0 241.154 PIRBUTEROL NA NA NA NA +VAR_784 241.2031532 241.2031122 241.2032536 419.8120943 419.4181338 420.2486293 10 9 1 106844.1196 96190.6826 140633.8272 103656.0498 132350.562 126598.4092 109160.2618 127963.3882 68502.91467 76373.58807 81503.32216 63923.86291 64899.19416 41721.03697 47051.23847 35000.38148 45182.62533 51235.11875 43756.85776 39236.43908 23973.49399 43200.97398 33971.31293 241.2031532 0 0 NA NA NA NA NA +VAR_785 241.2351455 241.2350042 241.2355657 548.3122876 548.0888988 548.6749906 21 16 5 258104.6695 295085.2321 301426.349 299662.4905 305076.3072 299370.0946 291396.1746 253182.1496 186145.6631 209519.5857 180540.4403 137373.6757 144832.2104 136254.868 119478.801 127455.5898 121218.9287 127799.3958 94521.40702 113131.4212 108024.174 107371.1885 103284.5067 241.2351455 0 0 NA NA NA NA NA +VAR_787 242.0994335 242.0992625 242.0995751 147.1820437 144.7539683 149.7204201 14 14 0 239354.7251 207515.3556 147325.8285 196207.8661 221274.8313 187216.0635 192881.16 196442.4061 80157.17748 81446.05556 86276.34345 33332.80752 38900.73375 32184.6478 16814.31032 17063.41936 18185.14041 0 0 0 0 0 0 242.0994335 4.1 242.100 "propyl phenothiazine" NA NA NA NA +VAR_788 242.1575288 242.1574492 242.1576449 66.46351616 65.96964525 66.60303048 10 10 0 219954.61 258405.9383 179771.6186 223541.8111 222958.484 150783.7532 188099.482 247715.5044 87800.87035 127851.7636 112128.3955 39208.3386 49717.83383 40100.84714 25357.95858 15975.20766 23519.07505 1174.843434 0 0 0 0 0 242.1575288 0 0 NA NA NA NA NA +VAR_793 243.0525615 243.0524385 243.0527114 254.6289241 254.0116891 255.0381374 10 10 0 911648.4915 902309.4262 557522.0356 779879.0175 902681.5254 840832.8634 802512.347 815632.8348 262456.4808 265050.4631 276044.0875 55208.18501 62600.90248 57522.82801 22578.76936 20268.04869 9616.437191 0 0 1059.618301 0 1155.427144 0 243.0525615 0 243.053 "2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid" NA NA NA NA +VAR_794 243.0833935 243.0833449 243.0835483 63.32222795 62.71299766 64.32921245 9 9 0 229077.2876 269999.5895 138186.683 226542.3655 251711.4913 252979.3934 228345.791 209979.3372 94608.06692 111177.4592 100768.1994 44157.81367 54498.22042 64631.55907 30638.07682 30653.3371 29682.45776 1160.021549 1378.774975 1173.821561 1763.788828 0 0 243.0833935 0 0 NA NA NA NA NA +VAR_795 243.0834388 243.0831969 243.0836847 249.8413037 249.6027937 250.3692586 10 10 0 191291.0946 177777.5365 162621.0131 173666.7648 164506.3404 168072.0057 175670.0005 147858.2948 72213.93841 93238.81741 79700.98502 51522.11134 43294.94354 42181.63538 30989.80884 27735.63324 28998.33745 24578.1246 13447.56462 23606.15032 17892.60977 19902.78963 16507.31418 243.0834388 0 0 NA NA NA NA NA +VAR_800 243.9793221 243.979236 243.9794096 82.87307899 81.11843569 83.48935027 10 10 0 80147.56969 62395.05569 58452.31609 67349.71016 67111.11746 64271.24925 63078.5887 67313.86418 47100.73589 42859.77407 56041.06524 44014.43325 45764.02821 54571.81222 31435.29577 27786.25675 20262.80074 0 0 0 0 0 0 243.9793221 0 0 NA NA NA NA NA +VAR_801 244.1115767 244.1115135 244.1116119 455.5154413 455.339408 455.6600527 9 9 0 11117.88224 111266.3629 743069.7718 188142.54 191019.3379 179368.8251 162455.8071 190634.6599 97849.20208 97233.66307 93866.56172 28257.34247 35199.33267 41356.41285 8931.338148 16087.59912 20766.76622 3204.065853 0 0 0 1571.350866 0 244.1115767 0 244.112 benzonaphthazepine NA NA NA NA +VAR_802 244.1174697 244.1173033 244.1175846 55.77246854 55.25320861 56.29215198 16 16 0 336180.3806 137161.3718 181919.5238 191454.2888 261745.9706 213674.5631 221229.5643 201903.6798 171830.1148 182529.2828 158204.4474 110517.3747 99284.24506 88573.98214 49008.27717 61547.08535 46363.73288 1468.225384 2265.979661 1215.500636 0 2377.754148 1237.093234 244.1174697 4.1 244.118 NA NA NA NA NA +VAR_803 244.1538514 244.1538132 244.1540262 285.317696 284.9649562 285.8402882 12 12 0 323900.2456 257883.9689 221630.3142 278923.5809 272718.5924 294049.2028 298244.271 278831.7472 133343.735 131944.6493 146969.5794 65335.51302 61102.29969 62785.12705 29666.26813 30103.23249 37031.09866 4469.057852 0 0 1106.306665 1197.884402 6045.553472 244.1538514 0 244.154 "tiglyl carnitine" NA NA NA NA +VAR_804 244.1902331 244.1901754 244.1903497 483.5248339 483.3324654 483.8009794 12 12 0 234752.0395 290539.624 283627.7925 283853.5918 300933.2629 310296.4511 322150.6191 287682.7143 186015.1167 173092.1703 175473.2267 105635.9248 122833.4037 108753.7054 83948.4672 82068.55676 78377.18233 88946.20399 71391.83939 62174.67911 40402.78843 56659.81449 49150.10534 244.1902331 0 244.190 N-Undecanoylglycine NA NA NA NA +VAR_807 245.0739767 245.0738834 245.0742439 49.29399421 48.87137933 49.84273149 17 17 0 2080750.665 2388955.468 1303344.04 1827666.358 1933356.303 1950269.652 2033070.692 1982777.692 1316930.942 1496940.12 1467667.439 1144732.498 1011817.735 1014395.889 787889.2263 714038.5662 658699.2296 5368.601073 2053.607192 5008.323176 1630.213616 0 0 245.0739767 0 0 NA NA NA NA NA +VAR_808 245.1378785 245.1377646 245.1379736 378.1607136 377.7781946 378.4770019 23 17 6 253928.1887 310102.6977 291507.2766 266806.0118 295145.6313 262874.8624 257832.9661 274386.4505 183719.7437 222486.4632 230886.8454 190888.4772 188773.3264 225831.023 194458.1783 191830.9163 185122.237 179532.8749 156326.5816 158317.2948 174591.2639 193447.4536 169932.5102 245.1378785 0 245.138 "Oxidized polyethylene" NA NA NA NA +VAR_809 245.1602976 245.160251 245.1603536 71.45508401 70.89282925 71.93844128 11 11 0 175529.8003 141456.0297 109510.9161 147284.7145 135079.3565 144260.5355 134356.775 123491.4895 76914.35584 71964.61555 52601.96487 34080.09871 25067.12328 26316.94112 8188.690316 2481.070895 11942.21845 0 0 0 0 0 0 245.1602976 4.1 245.161 "Ethyl N2-acetyl-L-argininate" NA NA NA NA +VAR_810 245.1854877 245.1852362 245.1857927 325.3411643 324.8026979 325.4691977 11 11 0 350368.9624 319210.091 235810.8241 306570.2999 303185.3017 302304.7085 291153.3142 298711.8447 143428.0111 147668.3637 147884.9767 71202.44873 79795.63947 73900.48836 24055.27125 38043.56721 36393.90786 1388.470215 3880.856082 3779.629602 1215.487764 2554.053076 1110.791499 245.1854877 4.1 245.186 H-LEU-ILE-OH NA NA NA NA +VAR_813 246.1695008 246.1693994 246.1695826 307.1140333 306.851389 307.7036725 17 17 0 4581472.896 4095509.799 3236464.909 4082112.561 4003512.765 4020237.066 3932538.639 3889498.667 1958400.313 1964505.758 2007412.2 1038526.567 990740.2997 949004.4487 543397.195 509655.957 534108.5058 67829.01517 54792.8281 63295.08292 55018.48771 56176.36922 53725.47063 246.1695008 0 246.170 2-Methylbutyroylcarnitine NA NA NA NA +VAR_817 247.1072293 247.1067439 247.1073274 304.3020643 303.9137969 304.4812668 10 10 0 209923.4587 162018.1786 135338.5516 152552.532 155025.5581 178235.8295 179594.3667 160544.341 69328.31083 77512.51701 79209.54784 32216.06134 40345.97162 36102.03001 14326.76319 18895.39978 20074.42426 0 0 0 1174.406193 1124.789142 1280.100203 247.1072293 0 0 NA NA NA NA NA +VAR_818 247.1284179 247.128287 247.1294043 115.6071025 114.1110179 116.3978406 17 17 0 767501.1746 634599.1958 570840.9586 665284.1973 631320.028 642480.1788 646264.8786 646819.4263 322452.3284 314026.1434 308683.2534 148311.9965 169774.0712 154999.1654 59710.79613 78986.9516 61629.8423 0 0 2817.77819 0 1281.208245 0 247.1284179 4.0 247.129 Ile-Asp NA NA NA NA +VAR_819 247.1395674 247.1395144 247.139685 56.85095475 56.34211672 57.39434957 13 13 0 281210.5203 259992.2324 322551.7098 277522.4798 285232.4311 238481.4618 310900.4863 261467.6509 185055.1389 160816.7963 171359.6504 99705.55313 102900.1103 118626.0984 47224.97718 43688.9912 46268.60609 2845.395778 1311.88386 2658.611589 0 748.1819916 4637.038703 247.1395674 0 247.140 "n-methyl-l-arginine acetate" NA NA NA NA +VAR_820 247.1436174 247.1433546 247.1437168 286.1224112 285.8495765 286.5608656 17 17 0 2658665.15 2467760.959 1940138.65 2353656.376 2351366.592 2544349.436 2396937.522 2371601.793 1114518.929 1149970.963 1140722.426 606199.2263 580870.513 569434.8714 280661.5998 279379.2866 276775.2852 1434.178023 0 0 652.2860815 0 0 247.1436174 0 247.144 Nefiracetam NA NA NA NA +VAR_821 247.1728691 247.1720926 247.1735847 307.1040931 306.851389 307.7036725 19 14 0 559019.4561 491781.8611 309481.4803 463014.1605 415558.5667 491961.2064 471219.1367 466704.5779 206066.9333 216189.5384 217341.4641 120155.6611 126268.708 90612.27578 39440.4697 74880.50248 89236.78619 39957.38119 0 2411.869446 1320.204615 1370.497807 0 247.1728691 0 0 NA NA NA NA NA +VAR_823 248.0704373 248.0703814 248.0704836 82.87802823 82.50598743 84.15566673 15 15 0 133289.7347 96371.72281 104910.9502 117736.4619 109316.2788 119654.935 114958.2786 110112.8005 80815.20153 74220.12467 71289.20856 48835.05191 44966.58385 56515.51933 43009.71908 31534.24211 27579.55581 1175.471564 0 0 0 0 0 248.0704373 0 248.070 tinidazole NA NA NA NA +VAR_824 248.0912398 248.0908573 248.0912684 304.3077289 303.9137969 304.5471034 11 11 0 247155.403 209381.7649 149041.9467 189838.1107 208708.3196 218148.0305 215575.6535 200785.4199 91081.89961 102541.9314 84551.24098 45357.21212 45324.35723 47514.03176 17382.82291 27200.66602 23166.74667 0 0 0 0 0 0 248.0912398 0 248.091 CPCCOEt NA NA NA NA +VAR_825 248.1317003 248.1316069 248.1317676 115.6071025 114.797042 116.9551002 9 9 0 75012.05504 60570.20568 50027.16282 64067.51208 62214.70414 54867.35257 68577.97992 55151.7871 24238.64964 23208.49123 24269.54092 9622.81944 7263.25144 9749.025858 5476.864927 4971.054051 1451.615603 0 0 0 0 0 0 248.1317003 4.0 248.131 3-Isocyanatopropyltriethoxysilane NA NA NA NA +VAR_826 248.1469823 248.1469059 248.1473765 286.0791977 285.7194139 286.5608656 14 14 0 374567.4647 357674.9906 259025.6574 316714.4888 335289.1099 344416.8441 334000.2191 312477.3704 151897.0312 160638.1468 152794.7084 84549.68718 70349.11011 70884.8523 29674.2773 38034.07549 35326.01389 0 1021.040238 0 0 0 1352.700021 248.1469823 0 0 NA NA NA NA NA +VAR_827 248.1487683 248.1486233 248.148874 68.67351417 68.06208985 68.79336754 17 17 0 1994039.438 1562440.033 1344877.163 1590735.724 1736173.73 1557037.023 1662673.571 1656380.042 773010.2165 726708.0741 837119.8597 386722.6875 407914.1501 381491.6611 174173.6995 202041.3793 185602.851 2444.243503 0 0 0 0 0 248.1487683 0 248.149 3-hydroxybutyrylcarnitine NA NA NA NA +VAR_828 248.2327852 248.2326756 248.232819 40.68932488 39.70310191 41.24595848 12 12 0 209133.383 192676.572 393938.9217 238852.7192 253283.7788 236666.3791 295493.5524 268874.9142 193083.3339 183586.4804 207261.0284 107789.2505 100732.0698 104412.3763 44465.05519 21835.51474 36461.43227 0 0 0 0 1209.620065 0 248.2327852 0 0 NA NA NA NA NA +VAR_830 248.90004 248.8999417 248.9001494 41.24595848 41.108268 42.35279865 23 17 6 971384.5746 987253.4278 1254648.138 1110682.684 1152258.193 1040521.238 1117519.169 1113826.12 963455.2949 1008815.259 993494.1701 931961.0204 905196.9013 966070.9847 779142.0234 825813.8714 872101.7366 336229.4293 614133.4763 586504.5161 353467.8166 400648.6114 339243.304 248.90004 0 0 NA NA NA NA NA +VAR_831 248.9589606 248.9587427 248.9591389 342.5128777 342.1456812 343.0510621 17 17 0 270135.7026 280425.2892 250761.6871 254168.6179 248763.0702 267064.0023 261528.4375 259485.6918 207576.858 214644.0689 238285.1778 130845.7502 132624.7475 141022.7151 88395.3738 80756.21157 79330.72279 0 0 0 0 0 0 248.9589606 0 0 NA NA NA NA NA +VAR_832 249.0605742 249.0602535 249.0606435 254.9284195 254.5179628 255.5117036 17 17 0 2857773.467 2967364.013 2372777.006 2847743.791 2769947.679 2576671.986 2609388.32 2600767.771 1869053.9 1937442.806 1937268.684 1235834.061 1368354.15 1308498.783 759829.6861 769167.3127 731310.9098 0 0 1069.525855 1202.512298 0 0 249.0605742 4.0 249.060 SCHEMBL6602222 NA NA NA NA +VAR_833 249.1520843 249.1519406 249.1521637 69.15134039 67.63513466 69.33525874 9 9 0 182865.8521 144315.9014 120415.8489 179634.3309 165193.3322 176748.0085 161850.8968 154827.6329 82723.3435 76889.15052 91340.14195 37269.83505 46031.04306 35086.12977 7252.568129 17492.29801 16798.5595 4916.413583 0 0 0 0 0 249.1520843 0 0 NA NA NA NA NA +VAR_836 250.038193 250.0380914 250.0383193 126.4065015 124.6991713 127.5040325 16 16 0 198870.5024 206811.9805 194468.8674 183814.1058 227785.2395 204554.2313 230932.5561 211770.867 132057.7266 168512.7096 139972.5987 85206.17482 73032.50329 80659.11337 41791.28244 34603.64699 44252.1244 0 0 0 0 0 0 250.038193 0 250.038 "Norepinephrine sulfate" NA NA NA NA +VAR_837 250.0445097 250.0444899 250.0446103 373.8493076 373.7245255 374.0737464 9 9 0 290589.7526 309952.0596 260615.0171 311817.188 298868.2756 283749.9608 303749.641 268068.8522 140534.0084 146906.5829 148706.5554 67955.20208 66803.54678 72640.86241 28997.86712 34446.76198 35037.31562 0 0 0 0 0 0 250.0445097 0 0 NA NA NA NA NA +VAR_838 250.0639267 250.0637803 250.0640059 254.8200342 254.0811791 255.5777549 17 17 0 304547.2392 330620.0507 238453.0908 274449.6101 262691.002 242702.2674 280170.3729 305420.2608 196438.3231 194438.1517 227577.0262 118661.8618 153690.674 113114.7189 74361.66193 73895.80806 82815.06493 0 0 0 0 0 0 250.0639267 0 250.064 sulfapyridine NA NA NA NA +VAR_839 250.1772789 250.1771964 250.1773732 524.8839944 524.6315419 525.1557179 23 17 6 8379017.407 8201575.819 14434615.04 10643055.11 10450660.28 10050753.07 10336201.18 10145409.05 6934718.254 6900420.513 7013050.805 5364943.819 5490248.435 5276989.844 4563666.983 4520060.795 4677825.729 3829209.961 3948295.945 4176144.338 4032129.274 4089458.967 3804240.473 250.1772789 0 0 NA NA NA NA NA +VAR_841 250.9996472 250.9995403 250.9997298 570.921418 570.5244609 571.6632852 18 15 3 150758.2918 144820.0483 159717.7093 149254.166 158373.5812 146163.1883 169827.3631 142902.8211 136018.7937 135947.8067 118809.875 106529.6813 116113.2561 115066.619 88388.48055 80564.26969 81612.58699 51578.88528 80265.40299 65260.73692 81032.12637 79368.50485 72318.10712 250.9996472 0 0 NA NA NA NA NA +VAR_843 251.1385179 251.1383351 251.138563 148.709045 148.1714236 149.7204201 9 9 0 185446.2456 31364.96677 0 49346.40892 61102.28182 90200.89164 78859.91366 79330.24161 38403.74492 41304.75508 34019.79238 18255.04466 19848.70442 17937.91118 2494.671818 6310.375186 6269.755427 0 1179.578833 0 2656.726859 0 1109.984064 251.1385179 0 251.139 Heptabarbital NA NA NA NA +VAR_848 251.1806749 251.1805631 251.18101 524.8399727 524.3714856 525.1776975 23 17 6 1012472.946 1047399.981 1871431.639 1412779.313 1409637.622 1313032.146 1327731.155 1243686.302 913005.5829 877552.5188 939185.4461 637058.9908 696461.8159 615217.0159 582940.6783 595800.3316 556984.0029 478719.3585 468123.7414 501007.1412 470031.3565 530646.1752 451878.1404 251.1806749 0 0 NA NA NA NA NA +VAR_849 251.1848128 251.1847057 251.1849009 360.7776944 359.9614753 361.60796 20 15 5 86939.32666 84293.0542 90014.16515 83695.09259 108818.0826 94829.39073 96856.04776 93184.90292 61543.30763 62561.02582 76467.09971 55174.88253 57913.61476 56744.7159 59210.82109 34333.69215 55113.26826 27354.43314 45892.79925 35158.82504 60461.6329 46544.71839 49295.26486 251.1848128 0 0 NA NA NA NA NA +VAR_852 252.1566197 252.1564634 252.157008 449.9573913 449.5148627 450.1674477 22 16 6 331749.1534 310852.8252 305353.6135 393405.3673 374816.772 419336.0343 411490.9381 426900.0865 217790.832 235358.8304 224510.6602 149389.5294 132433.4771 135685.9308 100622.4019 105477.9909 102771.0232 95493.7763 94681.22333 102107.0544 74833.03443 69128.33846 68227.03529 252.1566197 0 0 NA NA NA NA NA +VAR_856 252.9875719 252.9873985 252.9878604 56.2293714 55.69683124 56.55811813 15 15 0 222031.6554 145402.0649 193160.4035 238748.774 251744.9331 202175.107 205787.6168 192459.2975 141517.8187 132289.7655 155619.5649 90686.53503 84712.09093 75070.28519 59563.47822 57886.58101 59473.44945 0 0 0 2537.180778 0 0 252.9875719 0 0 NA NA NA NA NA +VAR_857 252.9900678 252.9900062 252.9901202 353.4978915 353.2688837 353.7079252 11 11 0 169607.7314 148035.6863 152922.8202 158830.5309 149318.2146 167126.8174 159675.8236 151035.4195 84265.36285 98558.79014 92225.90554 43668.94019 53651.31314 41893.49441 32052.10841 33484.02496 29477.68608 12916.48937 9264.100831 13870.84399 12358.97566 7554.339137 12548.20082 252.9900678 0 0 NA NA NA NA NA +VAR_858 252.9967194 252.9965942 252.996766 570.8429011 570.5244609 571.1084589 12 10 2 93626.58939 100897.3858 94252.34515 86068.0101 116698.509 77061.21164 94808.12124 95296.10434 71894.56527 67777.70847 58026.71819 54719.81429 51723.21534 60140.59548 50044.73138 48518.86026 53761.88162 55565.09514 36626.68555 51570.33117 42124.41694 44294.90461 52205.78341 252.9967194 0 0 NA NA NA NA NA +VAR_859 253.0670299 253.0669224 253.0670894 263.6102245 263.3425887 263.9470464 12 12 0 48180.55626 121387.7812 558670.2674 222725.4374 187343.784 218148.5931 226309.1397 219368.8694 134490.0471 133162.8624 127013.208 67175.61194 59508.68879 68505.43181 25730.32002 24077.17372 27289.87733 1171.24224 0 0 0 0 0 253.0670299 0 0 NA NA NA NA NA +VAR_860 253.1276896 253.1275571 253.1279019 249.7680639 249.4718064 250.0891897 12 12 0 129707.6086 104511.4885 110699.3146 141546.2426 131118.8411 144080.6344 123662.8514 120155.967 68872.60206 57693.46904 63228.78099 42108.56771 39116.97539 32831.66695 22546.81841 23574.58022 22034.66948 5254.454927 5503.702644 8864.884656 4558.836604 5819.439867 6393.209902 253.1276896 0 0 NA NA NA NA NA +VAR_861 254.0081356 254.0079449 254.0105698 82.45307637 70.03675457 83.31740153 22 17 0 169453.8255 148631.3044 138462.1687 218740.7147 163092.8776 177323.9661 151237.199 156251.3757 124373.7835 137457.3966 134971.9485 114409.203 130164.9727 116850.6944 102530.5878 102973.2475 110745.6117 0 0 0 0 0 1237.33794 254.0081356 0 0 NA NA NA NA NA +VAR_862 254.0088479 254.0087383 254.0089062 136.4833424 135.8099268 137.2497527 11 11 0 106202.8743 100252.1881 66688.0529 89325.83124 86011.28896 85353.21347 85333.9404 91358.35342 44300.93453 33708.29593 48215.98351 19363.95527 18093.75423 18623.9239 2724.731394 2701.710937 9457.711078 0 0 0 0 0 0 254.0088479 0 0 NA NA NA NA NA +VAR_863 254.05987 254.0598086 254.059979 126.3723424 125.8404503 127.5040325 15 15 0 175473.9739 167931.1713 125754.2829 134184.3335 129670.5693 159455.7225 138386.9742 165673.6789 89673.71442 93629.78248 90520.0875 50407.00906 60517.53911 53619.27235 31320.75887 34179.67955 26216.87651 0 0 0 1255.649603 0 0 254.05987 3.9 254.059 sulfamethoxazole NA NA NA NA +VAR_864 254.1381796 254.1378324 254.1391771 443.8989931 443.3076643 444.1062243 9 9 0 333707.7123 321724.1938 240394.4691 349759.6474 372389.2231 312173.9711 276103.9672 355245.7121 141598.941 137047.3418 161400.5752 82292.56765 79479.93174 63545.38293 29761.44668 32633.67678 29377.84217 3024.916841 0 0 0 0 0 254.1381796 0 254.138 1149-23-1 NA NA NA NA +VAR_866 254.823221 254.823111 254.8233368 47.31523326 47.08506903 47.70300973 17 17 0 12804827.62 11290972.42 11328791.79 11124212.97 11967477.42 11944595.47 12280402.23 11475443.23 7231886.129 7499929.9 7725760.899 4522247.217 4033337.074 4632878.284 2618301.215 2797342.812 2770695.22 0 0 0 0 0 0 254.823221 0 0 NA NA NA NA NA +VAR_869 255.0905073 255.090417 255.0915448 63.84895165 63.6043748 63.91125718 11 11 0 956193.8316 368820.2343 4794.341884 414503.5143 433187.0551 380832.3895 400127.5689 377459.2837 141146.6146 156677.2241 151522.0661 63476.3011 58778.76156 75780.3583 20613.84688 21834.60142 30207.76031 0 0 0 0 0 0 255.0905073 0 255.09 Nitro-phip NA NA NA NA +VAR_872 255.9817228 255.9816085 255.9818244 126.5824399 124.6991713 127.5040325 17 17 0 148174.5966 149068.7415 134798.5558 164295.0854 129186.771 154605.8322 147304.733 143516.0159 108047.6334 110299.2068 115193.8482 80970.86705 81267.9966 78504.87992 47149.00618 57124.18546 46066.45105 0 0 0 0 0 0 255.9817228 0 0 NA NA NA NA NA +VAR_873 256.1094667 256.1093223 256.1097466 365.6230701 365.4336248 365.974406 14 14 0 494725.9539 384681.4288 294751.2597 379252.9247 387419.2772 386755.384 407899.3584 373881.4778 150898.8833 184388.5521 160444.449 115533.6692 86145.49119 108721.6858 48745.71805 44079.89167 52953.65467 13421.23592 1068.696374 0 0 0 1442.97573 256.1094667 0 256.109 ZINC100029128 NA NA NA NA +VAR_874 256.1174101 256.1173066 256.1175075 137.2993399 136.8344052 137.8065893 10 10 0 67478.95662 54996.16762 50938.1897 62941.45087 51700.56767 64240.58336 58376.68311 47593.65552 24335.11058 22390.24143 28801.63011 6823.444279 9969.471651 14643.33935 2132.045768 9050.072748 2141.982051 0 0 0 0 1058.797599 0 256.1174101 3.9 256.118 mexidol NA NA NA NA +VAR_877 256.8202752 256.8201468 256.8203743 47.31523326 47.08506903 47.70300973 17 17 0 16792953.73 16179666.51 14213191.59 15153716.6 15727945.84 15773246.09 16165732.63 15657396.79 10086184.82 9825875.481 9828680.117 5569707.309 5610958.367 5837664.553 3652018.071 3773835.076 3867536.81 0 0 0 0 0 0 256.8202752 0 0 NA NA NA NA NA +VAR_879 257.1126868 257.1125695 257.1129581 79.72841224 79.12126586 80.2142693 17 17 0 940434.0392 1052548.617 946090.7642 1006461.181 1017565.598 1020863.626 1026196.628 1041825.467 424697.1448 408016.2035 409524.9823 177819.3544 156479.163 150480.55 63204.26632 57388.1369 69424.54499 1314.644356 0 0 2223.245303 0 0 257.1126868 0 257.113 edoxudine NA NA NA NA +VAR_885 257.9802642 257.9801676 257.9803219 295.2458048 294.8637875 295.7048262 17 17 0 1083756.413 1061851.814 882965.7692 1038525.668 1052810.342 1008849.983 1016285.04 1012462.967 558753.0786 557165.066 569639.0047 283851.6922 290759.3446 269413.3629 139806.9776 139899.8213 141294.6321 0 0 0 0 0 0 257.9802642 0 257.98 "ISOQUINOLINE HYDROIODIDE" NA NA NA NA +VAR_886 258.008128 258.0079927 258.0081965 254.7586575 254.0116891 255.4809641 11 11 0 128637.1928 102445.5495 144930.242 130530.7037 140519.869 113984.443 144754.6887 138674.0922 94823.96512 72713.60384 97312.44612 48785.49243 54101.03956 59554.96444 26888.33464 23729.13201 30617.83684 0 0 0 0 0 0 258.008128 0 258.008 BARBAN NA NA NA NA +VAR_887 258.1095665 258.1093715 258.1096555 48.80968369 47.14740795 53.00431187 19 15 3 990846.0863 1311390.399 764998.0794 1036148.184 973677.5671 983950.2938 1041602.06 1078691.386 735717.8577 824414.7473 786612.1536 787731.4931 721221.3236 705025.198 760192.416 839778.4182 761850.8232 35218.1321 23996.27843 48788.50836 132749.6779 156950.1422 68209.22297 258.1095665 0 258.110 GLYCERYLPHOSPHORYLCHOLINE NA NA NA NA +VAR_888 258.1330441 258.1328999 258.1331869 78.39102035 77.4309202 78.6592252 14 14 0 764781.0528 256738.6272 434506.4511 491364.6598 476938.4309 501764.1249 489791.0198 499345.3992 210153.0367 227982.1234 216018.1874 88147.71575 81989.28604 96553.90922 26016.95878 33481.281 32657.59977 0 0 0 0 954.7366008 0 258.1330441 3.9 258.134 NA NA NA NA NA +VAR_889 258.1694414 258.1693396 258.1695366 339.6257648 325.9090033 344.1412328 20 14 4 152799.0406 118506.9208 95349.35964 123475.8548 126721.3812 118444.2331 112774.4146 144337.6252 133181.0131 85966.28543 70363.85253 52788.36899 49718.70073 67938.84244 54079.34692 51120.98772 42146.18264 34794.60614 29678.39677 30463.58271 29608.90978 24994.5175 36984.63282 258.1694414 3.9 258.170 2-Hexenoylcarnitine NA NA NA NA +VAR_890 258.2786389 258.2785619 258.2787334 650.6542754 650.2383719 651.0593077 23 17 6 668165.1458 684879.6705 809525.8958 719066.1324 751832.0291 710136.1852 715282.8733 712193.4854 601980.0763 568661.2806 559095.5273 540451.7304 485640.6563 511969.3669 468853.2373 444574.0972 483317.366 495089.2339 477331.2796 423415.8422 489990.094 421807.6392 489876.3813 258.2786389 0 258.279 "Myristamine oxide" NA NA NA NA +VAR_891 258.8172918 258.8171782 258.8173792 47.31523326 47.08506903 47.70300973 17 17 0 7962570.925 7639916.379 6743728.082 7364628.054 7320145.061 7406607.813 7837565.225 7551670.145 4481604.631 4628404.7 4503475.224 2939332.569 2760295.605 2708083.482 1689666.747 1689945.58 1664842.713 0 0 0 0 0 0 258.8172918 3.9 258.818 Ditellurium NA NA NA NA +VAR_892 258.94573 258.9456445 258.9458344 48.1617244 47.14467116 48.63395131 16 16 0 723831.8968 1017260.947 889956.9231 732872.9927 915500.5616 1026995.604 925764.9497 1009052.011 645195.4221 627094.808 688460.0928 381486.7346 347890.0038 411245.7034 265347.1822 278197.6494 333904.6138 0 0 0 5279.966236 5449.55262 3243.282711 258.94573 0 0 NA NA NA NA NA +VAR_893 258.9795245 258.9794842 258.9795886 61.66725851 61.41501926 61.71765614 10 10 0 419662.1894 328050.9489 268911.8007 365394.4346 331043.7894 377187.0978 347055.6604 256354.3963 112620.2626 98858.40794 99620.44509 46490.63463 45997.75809 54721.35422 17435.3603 21015.32994 17806.74893 0 0 0 1345.369606 1759.441393 1395.266004 258.9795245 0 258.98 "Potassium humate" NA NA NA NA +VAR_894 258.9835374 258.9832959 258.9836138 294.9150293 294.4004643 295.3165839 10 10 0 71135.57683 71142.61328 51498.40049 64445.30177 75512.29342 70273.14876 66609.0651 65906.73337 42724.29499 37885.17765 39068.44018 16214.57196 17282.05364 17440.02148 6003.580166 6389.923841 5804.569629 0 0 0 0 0 0 258.9835374 0 0 NA NA NA NA NA +VAR_896 259.282045 259.2819339 259.2823259 650.5865463 650.0836972 651.0791584 12 10 2 100021.6392 88464.49912 94530.47523 100029.7792 100323.2672 90806.36638 94135.92028 100820.4879 67693.8604 65983.32952 82108.33315 59327.8631 71580.02302 69380.91125 59320.67094 51765.64343 58098.44886 70492.62437 63984.17789 67576.19872 64475.57309 63733.80853 65459.27364 259.282045 0 0 NA NA NA NA NA +VAR_897 260.0651974 260.0650522 260.0653348 179.8392558 178.6451453 182.0820048 13 13 0 114030.0332 161669.4548 288676.5817 197803.5449 183653.1258 184134.9392 184041.7157 194939.1656 82350.46265 98101.51159 83027.09458 38429.52569 45850.36468 32956.86051 14934.73299 18293.10359 13525.71926 0 0 0 0 1202.954518 1146.260551 260.0651974 0 0 NA NA NA NA NA +VAR_898 260.0652062 260.0651423 260.0653281 258.7675742 258.3553534 259.3168947 13 13 0 161079.2859 230900.266 427817.9958 278679.7815 248398.3013 288494.746 291917.7451 266623.4356 142757.9064 130195 126095.0809 54422.94814 63349.51367 58634.12373 33101.23297 29839.49768 25281.51566 0 0 1083.620028 0 1223.783369 0 260.0652062 0 0 NA NA NA NA NA +VAR_899 260.1487253 260.1486118 260.1488276 88.93403688 88.54018711 89.40002126 15 15 0 309675.0082 255867.9879 224579.051 264149.1961 254456.855 230856.9234 242126.8878 259031.3125 124901.7441 119823.2813 112346.4602 62093.40546 55440.09138 50001.5297 22926.96248 24510.07205 21978.09014 0 0 0 0 0 0 260.1487253 0 260.149 SCHEMBL2184931 NA NA NA NA +VAR_901 260.1850951 260.1850111 260.1853914 371.2598257 371.0123596 371.5344284 17 17 0 2015692.044 1829228.499 1395219.946 1800556.769 1745995.034 1737444.563 1735548.791 1659754.605 807553.9509 807456.0299 840030.4858 466516.135 408150.3157 435555.0298 229548.5243 215087.898 199961.5234 42430.45636 40252.90534 33844.45498 40933.3256 36051.31931 27977.4817 260.1850951 0 260.185 Hexanoylcarnitine NA NA NA NA +VAR_902 260.814319 260.8142287 260.814416 47.62914857 47.14467116 47.70300973 13 13 0 1684683.955 1560722.752 1414771.809 1444050.269 1419026.252 1417657.648 1383532.596 1342160.939 942915.0857 971557.0338 874306.8924 475683.6439 532766.3055 574025.0263 284776.8619 288583.5226 318966.563 0 0 0 0 0 0 260.814319 0 0 NA NA NA NA NA +VAR_903 261.0541451 261.0540318 261.0542394 254.7519926 254.4198714 256.0502179 12 12 0 131581.9212 120751.2832 114614.8533 125084.0629 119454.1289 101285.5442 114130.9894 138207.7314 75417.2505 80809.56455 78525.61487 68947.86497 43136.80689 52975.9981 23332.02518 28265.78713 25455.57948 0 0 0 1277.02367 0 0 261.0541451 0 261.054 4-Thiouridine NA NA NA NA +VAR_905 261.1092011 261.1090937 261.1093384 494.8105115 485.7303201 495.0979828 20 15 4 227668.0639 317200.1315 240801.63 237626.5773 280915.9624 259909.7643 271060.4391 282176.668 146952.7464 158773.2596 145501.1383 101550.7137 115184.9763 112693.0169 71435.62984 58489.644 77270.5594 58832.26998 46235.74136 46407.80302 34696.15971 54553.40386 40086.70242 261.1092011 0 261.109 "pyrazine-2-carboxamide; pyridine-4-carbohydrazide" NA NA NA NA +VAR_906 261.1303289 261.1302069 261.1305176 244.4750522 244.0422825 244.9431445 11 11 0 71703.51101 75340.93158 93575.39713 95393.04419 92289.6907 106009.1807 87224.66332 98168.20121 49070.48587 50942.35138 48377.41138 33145.96967 25681.05694 26233.7491 15063.3216 22817.09611 13492.40529 7332.649881 1395.654087 3774.447609 7385.433489 5013.302523 12098.55327 261.1303289 0 0 NA NA NA NA NA +VAR_907 261.1439907 261.1438942 261.1444039 269.4877339 255.0381374 269.8781747 18 17 0 1109181.642 1042691.47 798146.1363 1018124.138 958291.712 1009016.29 998917.1185 976556.0662 480110.9578 495388.2227 491115.662 225906.8357 251363.7298 242087.9803 108180.0464 108220.4404 107761.5964 0 0 0 0 0 0 261.1439907 0 261.144 Leu-Glu NA NA NA NA +VAR_908 261.1884204 261.1883494 261.1888111 371.1429369 370.9850458 371.5729539 9 9 0 252391.7731 205669.9925 181521.8412 195677.1232 188797.2264 201416.7172 197660.5754 218757.4479 104111.5024 95487.18314 100913.5395 60653.38944 53295.42121 49970.83687 20479.42387 27189.02933 28882.89588 1491.242709 0 0 0 0 3019.133545 261.1884204 0 261.188 "12-(Ethylthio)dodecanoic acid" NA NA NA NA +VAR_909 262.0374511 262.0373922 262.0374873 179.6222444 178.6451453 181.5227628 11 11 0 81924.38091 75519.02059 54983.13118 78027.0531 72964.85054 73230.42257 76559.79597 73292.97829 27406.83412 31219.07058 29678.40089 10787.74245 7806.988649 11733.95925 2719.750542 3839.334403 4103.246324 0 0 0 0 0 0 262.0374511 3.8 262.038 Sulfotyrosine NA NA NA NA +VAR_910 262.0374589 262.0373412 262.0375701 73.09114331 72.94365017 73.56537314 17 17 0 755135.8493 703027.8058 575650.9992 688203.532 692213.0758 718177.6038 648153.349 712788.3392 366742.107 357345.4827 355436.4818 179473.9732 187222.2387 199329.1112 87160.69888 92605.48339 86231.64676 0 0 0 0 0 0 262.0374589 3.8 262.038 Sulfotyrosine NA NA NA NA +VAR_911 262.0622405 262.062198 262.0623272 179.6229901 178.7380024 182.0820048 9 9 0 26781.81639 46052.41457 68749.84118 54068.1631 47754.49389 54837.10326 54959.59352 49900.25892 15006.72127 23693.98886 26944.02051 7326.791751 3656.725368 8703.497512 2467.266903 5343.107744 2062.785678 0 0 0 0 0 0 262.0622405 3.8 262.063 UNII-KWM30LC1JM NA NA NA NA +VAR_912 262.1214615 262.1214027 262.1216018 165.2431017 163.1965369 167.0133432 14 14 0 737565.9138 287247.8814 12752.50224 604506.9988 601950.1998 540646.5482 541992.689 581794.8959 178222.8927 188406.8439 191042.3688 62602.67904 65816.34072 68863.14537 22619.78804 20831.44354 26525.28926 0 0 0 0 0 0 262.1214615 0 0 NA NA NA NA NA +VAR_913 262.1279729 262.1275744 262.1280818 55.69404234 55.22813597 55.77579028 18 17 0 5204799.059 2957598.874 3557945.172 3853383.267 4057135.716 3735827.743 3889880.282 3713758.895 2480167.876 2505448.249 2726019.431 1512365.428 1489282.036 1545998.893 876122.3028 831893.861 780364.8455 6291.72382 6134.440081 11168.18826 0 0 1711.419455 262.1279729 0 262.128 O-methylmalonylcarnitine NA NA NA NA +VAR_914 262.1470089 262.1455525 262.1473804 269.5665837 269.3220654 269.8305389 10 10 0 135495.5434 138729.0075 105438.3675 103365.5012 88208.29877 126153.8931 93410.22545 116783.4139 53266.96626 41575.01231 67559.6497 44922.51604 42976.75299 22882.71384 28461.04046 41466.98759 28832.22836 28117.29666 0 0 0 0 33926.49833 262.1470089 0 0 NA NA NA NA NA +VAR_915 262.164384 262.1643083 262.1646598 94.99188768 94.66366871 95.23023388 17 17 0 896149.1226 767759.6345 609077.1973 766723.8201 730117.7605 757477.2611 777385.9799 805599.4223 359647.1316 330519.4352 362884.4534 155739.731 147340.1276 164881.3218 59436.96612 73639.79208 72976.71388 0 0 0 1188.073309 1149.004087 2366.37265 262.164384 3.8 262.165 3-hydroxyisovalerylcarnitine NA NA NA NA +VAR_916 262.1656872 262.1655981 262.1657788 75.36934153 75.12839643 75.85234183 12 12 0 212536.229 166662.3409 42136.8038 172583.4665 152284.7409 157901.5232 143147.849 144056.3884 66642.35432 68784.2953 75761.68793 34146.71287 34297.45038 26060.46725 16382.21984 11233.48977 14305.08167 0 0 0 0 0 0 262.1656872 0 262.166 "Pinacidil pyridine N-oxide" NA NA NA NA +VAR_917 262.2524151 262.2522753 262.252471 574.4197639 573.3309899 577.4013797 11 10 1 152213.4166 179131.2733 131176.5945 155911.4308 135543.3172 144452.7664 170378.5326 132951.0887 91504.09142 103491.1004 108129.5448 103019.3144 54026.66567 85412.12167 64008.58511 85180.78356 79824.44811 69649.03123 92136.80832 68816.83501 70430.58455 68384.16149 68516.25725 262.2524151 3.8 262.253 NA NA NA NA NA +VAR_919 262.8873199 262.8872439 262.8874481 64.93378663 63.31829283 66.51323429 14 14 0 476922.695 344975.2092 626387.5939 533612.6656 533162.6143 461711.7066 439391.9665 473525.2103 261033.6122 316108.5369 286452.9935 124263.6373 118117.3354 79124.64493 10274.75481 11227.98933 19947.73615 2347.424758 0 1237.293013 0 3560.933483 0 262.8873199 3.8 262.888 "BARIUM NITRATE" NA NA NA NA +VAR_921 262.9584043 262.9582919 262.9585282 193.4773481 192.6645599 194.9304297 12 12 0 49756.96302 48700.19446 38270.75332 38387.41487 49630.25187 50219.89507 41011.75931 43313.77974 26339.63379 32388.85668 29524.63836 13944.41094 26484.50792 10827.41941 1882.889273 7222.537846 7108.490708 0 0 0 0 0 0 262.9584043 0 262.958 "Potassium Urate" NA NA NA NA +VAR_925 263.1313267 263.1312051 263.1316011 55.40165308 54.70864439 55.85327291 17 17 0 510611.2564 318642.0027 316151.7588 398105.9252 478271.9955 375750.0722 380914.6617 388053.0989 278006.0129 233900.4052 254926.7731 155971.792 161368.533 139839.4837 76136.4239 79139.28637 79439.2692 1202.371486 0 0 0 0 0 263.1313267 0 263.131 "Pirlindole hydrochloride" NA NA NA NA +VAR_927 263.1676796 263.1672537 263.1678534 95.07133902 94.81836117 95.58542512 11 11 0 110864.5707 98892.24116 70516.36598 101402.886 68056.05214 89009.19986 83862.19749 79063.82906 36095.71504 32238.69207 35751.39079 23856.68509 20615.84693 12845.55043 4893.275596 19075.8002 12793.73627 8677.525151 0 0 0 0 0 263.1676796 0 0 NA NA NA NA NA +VAR_930 264.2680532 264.2679831 264.268161 614.1467295 613.934436 614.5676598 11 11 0 307111.6408 202098.3605 135763.2206 221087.6284 183787.1076 205138.9781 223914.1842 201021.5555 83024.38394 92058.25661 85013.58447 35222.84941 26544.32244 37216.70491 15365.53487 3220.942763 5778.085215 0 0 0 0 0 0 264.2680532 0 0 NA NA NA NA NA +VAR_932 265.0344534 265.0343444 265.0345472 255.090523 254.5179628 256.0502179 17 17 0 327606.4395 328945.7082 294392.5226 305158.1892 319665.3338 304093.6252 307278.9017 324123.4783 241222.9218 275407.8471 244078.5866 177295.5301 180983.4716 167497.9423 110179.855 108128.5199 110694.0223 0 0 1156.485569 1413.061292 0 0 265.0344534 3.8 265.035 Thoria NA NA NA NA +VAR_933 265.1177259 265.1176247 265.1178988 304.3077289 304.0023748 304.5471034 17 17 0 2927613.966 2596889.655 1939643.033 2527858.537 2383837.267 2576232.962 2530662.457 2521645.099 1177124.748 1171465.251 1178372.755 582636.2865 596157.95 598465.0537 283210.9413 264585.5397 277730.0953 1215.766363 0 0 1084.857891 1193.459974 0 265.1177259 0 265.118 AFMK NA NA NA NA +VAR_935 266.0104976 266.0104059 266.0105987 126.3899718 124.6991713 128.0482876 17 17 0 912301.5033 902460.7932 775652.9854 822829.2667 811960.0605 881006.2008 838277.8028 815808.7655 543234.5874 571798.355 580172.6769 340297.4822 369025.8222 349198.7118 186354.6723 215263.6481 215763.4397 0 0 0 0 0 0 266.0104976 0 0 NA NA NA NA NA +VAR_936 266.0330706 266.0328898 266.0332341 69.88692033 69.66849878 70.39569168 17 17 0 243737.4072 190465.6393 189240.9885 206558.3279 220007.8211 206141.899 209170.7679 235486.9125 141461.2968 150742.339 131642.6441 87740.77557 102703.626 91999.98592 73861.40921 67975.91093 66328.97498 0 0 0 0 0 0 266.0330706 3.8 266.034 "Dicamba dimethylamine" NA NA NA NA +VAR_937 266.1210953 266.1209611 266.1215017 304.3077289 303.9137969 304.5471034 11 11 0 372472.4949 336093.1644 247004.1715 322176.8057 309057.1986 337375.4243 341717.1513 320696.6579 155170.7542 146786.0139 154125.5854 70643.50109 71736.53428 85045.49609 26752.12184 32424.19985 30038.14603 0 0 0 1122.713097 0 0 266.1210953 0 266.12 1-(2,5-dimethylbenzyl)-1H-indole-2,3-dione NA NA NA NA +VAR_938 266.1511955 266.1510821 266.1513018 524.7250779 524.1463254 525.3632179 23 17 6 268437.0094 270918.7851 466007.5574 381226.3878 350344.6954 346863.2741 367823.5743 340402.4907 310626.8203 297563.1592 296127.015 250141.0596 251421.0331 234358.9127 231027.9583 231960.0066 219454.6428 171985.7246 192209.4819 176490.175 178442.1223 172084.3059 192341.9819 266.1511955 3.8 266.150 "2-histidyl-hexahydrobenzoic acid" NA NA NA NA +VAR_939 266.1721459 266.1720615 266.1722438 483.5135108 483.1162686 483.8009794 23 17 6 2121828.006 2077205.54 2077248.626 2515414.911 2504960.592 2390689.689 2294774.312 2493104.306 1317193.65 1300795.548 1344022.077 816217.1226 812438.7208 817102.5144 620366.0775 569627.9809 584200.5496 544990.0424 490039.6083 517073.5733 361216.3627 404045.3274 385086.055 266.1721459 0 0 NA NA NA NA NA +VAR_941 267.0582241 267.0581338 267.0583232 53.60507541 53.46974336 53.81554437 17 17 0 2072655.28 1812287.321 1582212.067 1762659.197 1971385.825 1743119.033 1829061.643 1759711.332 1020347.663 1013044.891 994262.3467 563830.9369 525490.9796 554422.3992 277793.2111 249239.9511 241454.2337 0 0 0 0 0 0 267.0582241 0 0 NA NA NA NA NA +VAR_942 267.0962387 267.0961708 267.0966765 432.6236594 432.2992258 432.9996536 14 14 0 736663.8844 599934.5445 439730.4989 622202.2455 516421.4315 593774.7612 616377.4345 575707.5217 297337.5016 316293.1262 296694.9889 145673.4401 153760.5269 139906.4743 72223.16769 61623.27174 69497.00207 2906.403408 0 0 0 2968.486505 0 267.0962387 3.7 267.095 4-(4-benzylphenyl)-1,3-thiazol-2-amine NA NA NA NA +VAR_944 267.1561903 267.1560377 267.1564607 371.1715594 370.1599757 372.2079225 15 11 4 159885.293 149859.6563 146269.1263 176651.6966 145102.5736 136383.9349 176803.5308 154854.2732 102716.344 122048.284 138190.1092 113521.1592 80306.67832 90723.76874 94940.67193 109861.4901 123571.4391 98513.80726 57338.70839 86793.96861 85956.46983 66842.52257 97839.57782 267.1561903 0 0 NA NA NA NA NA +VAR_945 267.1698652 267.169721 267.1717196 209.7822691 206.6575861 211.4699644 15 14 0 1498540.157 1323717.958 1068777.62 1283518.006 1192679.924 1325787.318 1223683.298 1320758.723 597072.0167 581171.6225 567348.6073 399919.9566 287287.1735 281266.3685 146461.5204 205810.2285 132670.3956 4358.260984 0 0 0 0 0 267.1698652 0 267.170 Esatenolol NA NA NA NA +VAR_946 267.1752447 267.1746565 267.1758427 483.5029961 483.3324654 483.8009794 12 12 0 262851.5241 321738.0373 294516.8186 355211.4255 326241.4901 317651.8135 302146.8669 308171.3907 184599.4596 218393.3421 187957.4886 204294.1711 147573.5329 162714.7137 166725.814 178831.2046 157332.8058 163130.7306 149149.4179 125649.3016 121869.6224 116517.7987 134977.2829 267.1752447 3.7 267.174 87095-76-9 NA NA NA NA +VAR_949 267.9785097 267.9784573 267.9785787 359.5270406 359.206612 359.6989929 10 10 0 266813.6188 231773.9805 167439.6427 211277.1292 227128.2763 215447.5371 224750.7105 213267.8071 105590.6635 105434.5346 106735.6212 45425.53261 52403.47666 53023.70915 24720.25507 27595.7309 24233.26664 0 0 0 0 0 1492.684192 267.9785097 0 0 NA NA NA NA NA +VAR_950 268.1731704 268.1730359 268.1740898 209.68277 206.6575861 211.4699644 14 14 0 188070.186 144059.6008 122340.2185 149847.367 167450.8864 163025.9818 147046.9324 159382.1873 67950.7807 64111.51183 80527.62786 32966.023 60198.39392 41539.78514 10706.84401 13777.44217 9534.429519 0 0 0 0 0 0 268.1731704 0 0 NA NA NA NA NA +VAR_951 268.1878149 268.1876429 268.1879018 524.6728388 524.2762752 525.2573283 23 17 6 451389.035 344674.0305 696554.4874 514877.0282 526032.5596 482830.5673 536005.9232 502933.7905 270757.7241 303744.1037 332681.6107 215930.8124 218618.9652 197978.8968 180210.8847 188970.3753 196757.3009 152258.2475 136942.5165 145633.1145 149031.8718 158359.9559 146464.032 268.1878149 0 0 NA NA NA NA NA +VAR_952 268.1987195 268.198625 268.1987747 150.5816954 149.6390564 153.0669701 12 12 0 81387.24201 62382.43346 113368.7426 86566.81401 77275.23031 87384.47776 77981.75406 81919.84763 53061.47853 51029.78696 56079.59681 26803.08053 11946.13639 25115.40414 11465.56462 7788.762171 9877.33841 0 2665.907451 0 0 0 1352.092461 268.1987195 0 0 NA NA NA NA NA +VAR_955 268.2629925 268.2629138 268.2630905 613.8247469 613.5357396 614.1909193 23 17 6 522654.8526 550432.3684 578229.8342 574000.1754 512799.7631 503091.1064 503422.5366 554558.8117 357161.1878 431845.1758 384267.9327 301558.1785 283880.4708 278892.3228 266136.2822 292151.2003 272053.9778 278521.9222 239663.8593 243293.7513 210346.3121 273874.4542 240995.3167 268.2629925 0 0 NA NA NA NA NA +VAR_959 269.0738393 269.0737427 269.0739545 54.97209724 54.61451431 55.22813597 12 12 0 325039.2716 331960.118 241835.3872 323088.4015 303984.3108 220335.1023 274697.7899 267802.8188 140345.7407 155576.32 126392.8936 64209.12221 72559.52507 67474.23751 28427.13801 36353.40803 42490.50489 0 0 0 0 0 0 269.0738393 0 269.074 5,5-Diphenyl-2-thiohydantoin NA NA NA NA +VAR_960 269.110245 269.1101354 269.1103722 115.5344239 114.797042 115.8395807 9 9 0 60286.03873 49846.85236 40172.07639 43735.18734 48647.24162 57276.05301 59356.97881 47852.83463 27710.94678 23611.11511 16826.29075 11618.4842 12391.48437 7309.874246 2848.989673 4323.270227 2947.140433 0 0 0 0 0 0 269.110245 0 0 NA NA NA NA NA +VAR_961 269.1239023 269.1238052 269.1240205 53.00431187 52.52341109 53.22500297 15 15 0 281914.1474 320258.6491 284352.4577 337029.5394 367598.1832 333968.5171 319294.3585 315476.1515 292314.6629 242775.9325 301688.8605 152993.074 160892.7167 169309.3618 92956.99156 79478.34853 85251.53346 0 0 0 0 0 0 269.1239023 0 269.124 Razoxane NA NA NA NA +VAR_962 269.125509 269.1254508 269.1258702 286.1224112 285.7194139 286.5608656 17 17 0 1198721.395 1081701.857 866158.503 1066583.848 1081821.665 1075496.181 1073043.658 1037440.646 439746.6771 443049.3305 426581.3217 212876.2166 193312.9875 203019.2819 94174.73963 91491.73322 91329.47469 0 0 0 0 0 0 269.125509 0 0 NA NA NA NA NA +VAR_963 269.1356947 269.1353281 269.135869 396.0141678 395.2861617 396.4248435 23 17 6 1103482.491 957652.9557 791933.6786 928518.022 931853.1258 905655.107 899582.7828 886242.533 574185.4071 599669.3686 617854.2794 535662.5016 557594.2159 595544.9566 439977.3391 446187.0705 448265.1102 421541.9667 442687.4388 468659.6235 469097.1367 450276.4103 418816.0474 269.1356947 0 0 NA NA NA NA NA +VAR_969 270.0547299 270.0546261 270.0547795 70.03675457 69.7219683 70.43164666 13 13 0 110555.1162 112519.5134 95461.40338 93756.84361 112206.2062 122030.1369 124103.388 124178.2829 75282.33286 84372.49562 94076.31936 63076.64755 63401.12874 62445.88205 35474.53159 29468.76326 34210.05236 0 0 0 0 0 1153.576337 270.0547299 3.7 270.056 Alinidine NA NA NA NA +VAR_970 270.1053671 270.1053304 270.1054653 395.5236922 395.1058003 395.744656 9 9 0 197402.9422 87744.80544 253835.5874 176374.1437 184418.0094 176841.4515 147203.1901 145556.8532 74664.38237 82120.04799 86100.61851 32125.23088 32947.97189 26143.82018 22638.19894 14862.60081 14181.69442 0 0 0 0 1344.910838 0 270.1053671 0 0 NA NA NA NA NA +VAR_971 270.1288188 270.128806 270.1288943 286.0849386 285.8664527 286.3919814 9 9 0 150434.356 137357.113 112151.072 138410.3324 144106.1981 131223.0861 125725.5013 119304.7754 63303.76043 56050.79004 50399.10209 28758.54073 29035.77225 21786.23735 8287.623806 12841.5093 10929.59429 1995.922875 0 0 0 0 0 270.1288188 3.7 270.128 Metramac NA NA NA NA +VAR_972 270.1387851 270.1386135 270.1388548 395.8094211 394.6679452 397.0018794 16 13 3 102517.1767 96828.95291 69156.40719 82266.50536 81512.15266 107000.2061 87360.81519 78521.74183 56346.98004 56858.81842 54431.58332 49278.73561 40500.41281 38288.07369 32535.94466 33062.58216 48495.79086 26853.34012 16586.00829 37042.40532 37719.13468 41581.23158 30437.83006 270.1387851 0 0 NA NA NA NA NA +VAR_980 270.9575782 270.9575107 270.9576787 55.7110267 55.22813597 55.95013465 17 17 0 4672776.19 4361526.92 3166507.241 4047466.578 4200139.692 4460759.267 4122804.373 4181478.238 1757458.493 1769078.424 1707309.562 753617.5034 748512.461 777222.3394 342338.3578 341156.6881 353135.2819 0 0 0 0 0 2570.775809 270.9575782 0 0 NA NA NA NA NA +VAR_981 271.074141 271.0740763 271.0742081 118.8802597 117.4621257 120.3036625 13 13 0 147755.2748 161099.076 91484.25398 141496.004 135751.3952 138858.876 136259.4878 134100.2799 58610.73182 66837.12104 62516.88552 27450.42097 28379.32357 33429.8044 15895.66605 14359.16469 15111.87614 0 0 0 0 0 0 271.074141 0 271.074 3-(Cystein-S-yl)paracetamol NA NA NA NA +VAR_982 271.0919223 271.0918555 271.0920555 81.71513374 81.24722619 81.95874967 14 14 0 426308.0888 372211.7911 304718.7461 348603.5679 380148.4305 377805.7842 401629.6422 416030.3942 149029.2745 161463.3237 141243.0808 55590.40597 53698.33499 55351.09986 18310.48076 14322.6542 20903.4511 1241.554932 0 0 0 0 0 271.0919223 0 271.092 "Chloramphenicol alcohol" NA NA NA NA +VAR_983 271.1146878 271.1145335 271.1149748 342.4873602 342.0265568 343.0105999 23 17 6 251827.8886 238926.6225 192906.6597 233462.0869 262121.3085 257785.9582 278434.3703 256171.1778 102336.8342 115662.0438 116494.5789 86783.13578 76965.5949 90063.39875 71198.65612 73733.09535 71763.77786 73792.8854 73294.02805 74896.11333 63364.68576 72856.36155 74616.9323 271.1146878 0 271.115 PD-116124 NA NA NA NA +VAR_984 271.1717747 271.1715162 271.171908 459.4071795 442.741605 460.380679 20 13 5 907076.6902 1017411.293 1085026.92 2150152.879 1207896.392 2116088.965 2145266.999 2088766.45 868396.6476 871905.3067 830144.694 968599.9863 826879.4496 769891.7247 840873.3955 848195.1699 775816.3181 1239095.774 1256352.117 775959.779 748077.6501 1826585.246 930395.2016 271.1717747 0 0 NA NA NA NA NA +VAR_986 271.2414733 271.2413652 271.2417109 565.1816462 564.8831984 565.7500974 9 9 0 219056.8435 147614.1288 163514.7722 149446.1552 123490.8931 134587.0139 150150.9892 125530.5025 59170.92874 65952.34514 66575.19779 15994.43532 15518.34201 8343.520814 7877.472025 0 0 0 0 0 0 0 0 271.2414733 3.7 271.242 AC1L9HKF NA NA NA NA +VAR_989 271.9643377 271.9640366 271.9644573 48.21974804 47.25758152 49.24135314 17 17 0 2119471.762 1744653.596 1476879.81 1468259.384 1485888.316 1773760.004 1792467.759 1748484.528 1008508.464 966996.6628 1116336.613 630351.7589 614985.5894 600424.4122 420886.888 358765.1792 456033.2443 0 0 0 0 0 0 271.9643377 0 0 NA NA NA NA NA +VAR_990 271.9766074 271.9764455 271.9767282 69.93004223 69.66849878 70.43164666 17 17 0 194280.5659 172894.1143 150162.6655 192926.5733 178830.5428 182942.6794 185292.0758 195862.0592 141410.397 144387.7438 140285.9803 98578.44338 105993.8212 93941.77517 68140.94327 77688.6857 73053.96031 0 0 0 0 0 0 271.9766074 0 0 NA NA NA NA NA +VAR_991 272.0200747 272.019976 272.0201882 126.6224367 125.2480072 129.0870858 10 10 0 68295.41602 80497.57012 73080.63282 72654.93621 103347.5874 66902.43023 92542.25505 81620.90108 73907.846 67481.056 75934.88311 53467.41497 55807.09432 67499.56113 32477.88431 27489.36004 31417.28459 0 0 0 0 0 859.0801846 272.0200747 0 0 NA NA NA NA NA +VAR_992 272.1850311 272.1849831 272.1851492 377.0470834 376.7388859 377.3713201 9 9 0 243539.9715 200221.4567 115431.332 150723.1538 173381.3184 199276.2817 192749.7251 220428.3932 99954.17342 102485.1472 81873.35723 45184.84722 40063.17984 57071.31841 26598.99837 20745.08005 27486.90747 0 1335.158006 6496.398411 2933.991651 0 2854.111615 272.1850311 0 0 NA NA NA NA NA +VAR_993 272.2578673 272.2577504 272.2579842 577.6333069 577.2917457 577.9387377 23 17 6 1586137.383 1523549.613 1642593.987 1514706.988 1407656.434 1479146.532 1535842.698 1482995.412 1106798.494 1109480.323 1099440.922 988447.9068 948457.4361 951979.1977 898836.1719 905081.6164 863283.0063 843190.8476 860857.6924 810103.8775 800099.3464 804718.7733 838265.2592 272.2578673 0 272.258 Delmopinol NA NA NA NA +VAR_997 272.9546123 272.954389 272.9547387 55.69683124 55.22813597 55.90603338 17 17 0 1421798.644 1342785.183 1004448.034 1210552.057 1296407.701 1378369.969 1315513.643 1295884.43 532321.4431 515889.6868 501428.4999 226386.4507 227264.906 226058.2177 117267.3919 111188.576 103588.4405 0 0 0 3021.157574 1027.188462 3646.989649 272.9546123 0 272.955 "5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid" NA NA NA NA +VAR_998 273.1666932 273.1665374 273.1671353 361.3617184 360.2285956 361.9606111 13 12 1 62477.35717 67492.29097 77846.01074 65289.67096 91864.75023 67560.76184 66116.12078 70612.12834 36303.4834 45299.70105 48106.92838 34380.95222 32068.89177 36757.17279 34887.39828 23015.35034 41970.19893 24524.52826 18578.14117 18210.53786 25528.50298 33317.366 25734.40335 273.1666932 0 0 NA NA NA NA NA +VAR_999 273.2612473 273.2611135 273.2615864 577.5674695 577.0656949 577.9223088 24 17 6 242208.4282 206986.9786 244401.9388 205442.8973 222088.0578 245290.0213 218902.2141 203965.9638 169670.9991 161441.1658 161487.659 129317.9474 144212.0527 164735.6402 130263.9225 120634.0135 126865.0973 109718.8464 122608.4117 126120.1947 99257.00554 105212.7775 115766.3963 273.2612473 0 273.26 Beyerene NA NA NA NA +VAR_1000 273.9541142 273.9540311 273.9542463 295.0745384 294.8419916 295.3165839 13 13 0 137576.9162 171979.8095 125989.2663 146339.2808 146705.7743 144824.736 149270.3833 146301.9873 93960.94941 77637.27176 84296.26885 45313.62241 44521.91413 40964.98338 19692.24836 19807.43041 15202.98605 0 0 0 0 0 0 273.9541142 0 0 NA NA NA NA NA +VAR_1001 273.9613719 273.9611989 273.9614763 48.63395131 48.15826497 49.30080517 11 11 0 602067.0321 397655.5657 465777.5509 448618.4429 364544.0649 378393.7937 464467.7587 469931.0959 276071.3819 293727.8969 286378.6627 198882.7314 135839.9735 192459.0967 113015.6115 126114.1706 144120.1566 0 0 0 0 0 0 273.9613719 0 0 NA NA NA NA NA +VAR_1002 274.2007542 274.2006697 274.2008446 395.872817 395.6542462 396.3258457 17 17 0 1124315.698 801817.6718 1860688.534 1321523.46 1245863.694 1262434.344 1326723.074 1231303.929 612541.4839 625532.9712 629516.0954 292367.0639 302434.6643 283389.948 151793.5062 155155.6154 128637.0543 5190.41931 5256.964849 7032.180962 3194.765237 0 6344.286006 274.2007542 0 0 NA NA NA NA NA +VAR_1006 275.0601616 275.0599373 275.0602643 254.7595906 253.8806301 255.0679666 16 16 0 223813.2906 208360.639 186844.964 221308.5992 193327.5103 204955.3457 259510.7252 232544.0717 145420.2371 133428.0401 130847.007 80608.39501 76211.17219 72133.39591 51494.60192 40009.79498 36442.22384 0 0 0 0 0 0 275.0601616 3.6 275.061 Dimethylmyleran NA NA NA NA +VAR_1007 275.0649147 275.064613 275.0650199 533.4507498 533.2259065 533.6066907 15 15 0 1087071.339 1027061.56 819308.3152 1059245.196 980337.4473 1010051.707 1002102.768 1032064.014 562148.3363 573181.647 558896.1027 246337.4634 273846.3545 296960.7686 105229.4067 116532.8675 133947.1843 0 0 0 0 0 0 275.0649147 0 275.065 "L-Canavanine sulfate" NA NA NA NA +VAR_1008 275.2040135 275.2039321 275.2044219 395.8891882 395.6747067 396.4041627 9 9 0 154930.8869 109835.7325 261549.3152 158586.0614 133482.0179 157475.4106 154577.4293 158693.3381 64998.80939 57407.21353 82521.27961 41886.84866 42256.8313 34202.6942 18537.54406 22623.37009 24541.53179 2330.703978 0 1645.766104 0 0 0 275.2040135 0 0 NA NA NA NA NA +VAR_1010 275.9907111 275.9906237 275.9908488 136.6779582 135.2500941 138.5642165 14 14 0 240729.3897 228115.1667 142345.9866 220144.2925 220697.7802 214334.3847 197804.1434 196900.2543 104316.2093 100936.4762 98937.81805 48197.40772 51209.75002 54956.00729 23216.85732 17111.17327 16136.05542 0 0 0 0 0 0 275.9907111 3.6 275.992 ebselen NA NA NA NA +VAR_1011 276.1184677 276.1183384 276.118775 50.30896663 49.29419894 50.85378305 11 11 0 182858.3391 218402.5287 191652.4447 232816.6463 232130.2724 197296.7435 281198.1176 231332.6089 202497.2328 221929.3134 199291.8985 191696.4171 210761.223 195306.8591 139195.9779 130697.8466 139339.06 0 0 0 0 1833.932985 0 276.1184677 3.6 276.119 glutamylglutamine NA NA NA NA +VAR_1012 276.1354985 276.1353589 276.1356025 255.2999176 254.9591167 255.5777549 10 10 0 320160.1447 264841.251 211926.2322 267002.7188 305578.3146 274366.1011 270553.2656 265653.8809 118831.408 133637.199 113594.826 56071.69688 53227.96087 56509.23281 23564.80602 25003.98675 26273.19416 0 0 0 0 0 0 276.1354985 3.6 276.136 "Isoetharine hydrochloride" NA NA NA NA +VAR_1013 276.1435827 276.1434982 276.1437021 78.14956139 77.84806748 79.06291298 17 17 0 13529623.81 5926024.316 8074680.08 9260609.422 9191130.632 9226387.755 9289522.754 9235407.072 4067727.964 4144606.344 4180715.607 1818445.127 1849544.195 1863763.608 802278.3377 772967.1224 800672.2887 7971.928032 8899.737681 9850.302408 628.5761266 0 0 276.1435827 0 276.144 Glutarylcarnitine NA NA NA NA +VAR_1015 276.1799805 276.1798572 276.1800088 250.9014597 250.5832413 251.2015744 11 11 0 178300.6376 157204.9048 115995.4918 152180.8155 164540.9948 159780.4034 136800.3933 144663.1435 83770.70076 65072.34962 61008.34796 38599.00595 40250.28716 31282.73048 15046.74682 13169.89936 13451.08931 0 1006.156086 0 0 0 1300.195879 276.1799805 3.6 276.181 NA NA NA NA NA +VAR_1021 277.1404834 277.1403867 277.1406359 428.045236 427.2050116 429.014782 10 10 0 258501.4479 278373.1461 255871.9328 261213.7915 306362.977 284892.4438 286119.7349 253329.2471 169367.4952 185714.1612 233562.4898 144703.4755 133915.2577 132904.718 131409.3745 149099.0972 93504.31282 102658.5567 104414.195 117298.31 96268.2135 109591.7053 113961.2957 277.1404834 0 0 NA NA NA NA NA +VAR_1022 277.1470146 277.1465996 277.1471332 77.84806748 76.35792061 78.11129021 17 17 0 1704008.798 698719.7222 982777.7667 1114503.315 1150374.574 1131501.287 1172527.76 1165944.842 482262.3318 502198.6619 521534.1497 233702.0418 234401.0278 215990.4858 85198.86062 94660.09875 103135.6831 3001.01917 0 0 0 0 1234.696196 277.1470146 0 0 NA NA NA NA NA +VAR_1024 277.2156094 277.2153803 277.2156767 629.9284526 629.8097018 630.478853 10 10 0 351682.146 292089.4697 243208.0569 247631.246 222543.3262 238977.1606 230700.5942 246399.452 137430.4641 132511.4416 117134.0234 82983.97131 90811.08384 106966.6451 72588.42887 76474.53627 51516.87614 35286.73447 69053.56943 35998.78001 31644.15198 19134.32937 29329.36456 277.2156094 0 277.216 "2,5-Octadecadiynoic acid" NA NA NA NA +VAR_1025 277.9636438 277.9634949 277.9638673 126.5824399 124.6991713 128.0482876 9 9 0 80863.13115 79756.88924 80045.89267 70476.53832 84478.24782 78678.90834 84190.44348 62262.40464 56865.00353 76165.94421 85428.42397 49213.6034 69235.42279 59515.92224 33690.22495 38998.1545 38047.83856 0 0 0 0 0 0 277.9636438 0 0 NA NA NA NA NA +VAR_1027 278.2084802 278.2083672 278.2086 600.4154753 599.4857458 600.9628437 23 17 6 219107.1658 236866.7083 513459.5821 302355.4497 284348.6915 265325.4403 280003.4759 290627.2767 171319.2132 183248.6011 190455.4178 133965.3511 111775.9035 118058.1496 93214.8883 99330.97769 107508.1737 79047.02199 105352.3535 107335.565 111577.6743 93158.09242 100263.8358 278.2084802 0 0 NA NA NA NA NA +VAR_1030 279.0945401 279.0941782 279.0945783 80.13956526 79.57490028 80.34440359 11 11 0 138576.8179 188428.5314 103620.2173 148169.7447 139802.3518 149052.3287 146589.9691 157859.0345 80581.7784 91589.93304 74466.04569 35281.98551 31447.01895 34240.75854 26629.03874 15840.92172 15519.46668 18940.34411 10439.36968 14844.6933 16853.04534 16233.52675 19232.92536 279.0945401 0 0 NA NA NA NA NA +VAR_1031 279.1003164 279.1002491 279.1004062 122.9259747 121.3730975 124.7587464 13 13 0 137884.681 204292.512 72369.49921 140386.9742 158455.345 134304.646 150909.816 143247.9774 81966.10564 77134.90654 64162.59563 30827.31381 36063.4934 33424.55732 13793.40597 15260.04488 12380.48442 1532.15071 0 0 0 0 0 279.1003164 0 279.100 "Pyrimethamine 3-N-oxide" NA NA NA NA +VAR_1032 279.1209166 279.1203232 279.1214198 440.1080217 439.9995915 440.2508169 11 11 0 115644.0595 415818.352 106437.3478 217942.586 234125.2697 236833.844 216724.1722 211585.8332 65203.53563 112706.308 121134.8401 39954.20335 34358.60558 47566.92865 19678.31694 26102.0554 24937.18222 12650.37004 7916.788619 8371.162176 8152.57385 7719.555796 9029.294658 279.1209166 0 279.12 benzo[f]tetraphene NA NA NA NA +VAR_1034 279.156299 279.1560572 279.1565532 396.686413 395.3952155 398.9756047 22 17 5 1188570.175 1157394.412 1523837.668 1544062.782 1366660.529 1532586.823 1123391.194 1601833.844 864455.1991 1175562.067 938272.7064 789296.53 839846.2655 1017741.73 1056240.843 1012418.056 747043.4969 946813.0477 929372.3606 820437.6209 951101.3593 948103.8202 939933.3969 279.156299 0 0 NA NA NA NA NA +VAR_1036 279.1697083 279.1696396 279.1697927 352.8212845 352.3912769 353.0493056 11 11 0 223260.0218 175725.932 173593.1726 189034.5657 198840.7843 198132.7073 173874.9945 189082.8002 79572.82201 94471.62463 76904.38255 48729.19844 49402.24219 42752.45973 23178.7939 22956.50159 24484.69417 1256.568415 0 0 6038.817055 4474.401897 4323.369496 279.1697083 0 279.170 N-Acetylprocaine NA NA NA NA +VAR_1037 279.6855313 279.6854591 279.6856424 297.4220278 296.4190443 298.0862376 10 10 0 84744.69932 83565.48421 57903.46725 69847.44989 76651.10789 92270.0409 78422.34044 87950.06847 34576.01724 41895.51614 36175.2521 16151.4116 12087.97892 15520.14198 2943.273984 11061.65144 4126.145933 0 0 0 0 0 0 279.6855313 0 0 NA NA NA NA NA +VAR_1038 280.0914763 280.0913567 280.0916325 46.08569373 45.95398864 46.54867217 16 16 0 6297002.466 6579599.204 4113115.663 4315832.539 5044505.963 5852800.305 5135110.968 4734816.669 3427008.415 3424643.573 3331971.016 1476793.665 1471777.757 1475312.796 926198.52 1131257.598 936628.7996 0 1572.549303 1258.017468 0 0 0 280.0914763 0 0 NA NA NA NA NA +VAR_1040 280.1384838 280.1384212 280.1386318 55.71802269 55.35689941 55.95044966 17 17 0 1110899.853 465726.7164 720929.0288 656544.0345 831654.4351 791364.8551 759679.0546 726684.5941 566272.2109 528569.9252 575828.4653 353282.763 327371.271 366907.4719 200242.5552 180499.0161 189471.4607 0 0 0 0 0 0 280.1384838 3.6 280.139 "Choline ascorbate" NA NA NA NA +VAR_1041 280.1537469 280.153552 280.1539528 332.0876703 331.9201989 332.579349 17 17 0 1430387.87 1125150.551 981158.6198 1221625.679 1202192.828 1124004.7 1178229.813 1164962.146 597495.4318 571376.8267 570684.5246 272270.5259 285075.0455 294930.4944 145113.4429 121759.752 128186.7216 1338.693329 5896.375721 2392.356066 4294.947037 3110.674359 0 280.1537469 0 280.154 METALAXYL NA NA NA NA +VAR_1043 280.1595303 280.1593713 280.1597114 398.5351887 397.3705234 399.897904 13 8 5 130650.7798 183609.3874 162993.2797 146676.2877 166742.865 137753.0722 167356.1709 134960.8292 85609.55387 122589.3217 110482.948 67351.92444 73892.04817 98081.49845 90405.43255 92247.83643 58656.79876 80648.8639 64516.83517 58396.78834 85666.84761 65075.30908 65884.07497 280.1595303 0 280.16 "dicyclohexylamine sulfate" NA NA NA NA +VAR_1044 280.8371048 280.8370014 280.8371829 53.0160154 52.52341109 53.61937006 11 11 0 641877.4562 525176.2153 823260.7944 671179.5781 714048.9125 638368.1199 591821.7822 607034.1875 263064.1636 253774.4992 272844.2047 41403.78338 54814.7458 63709.89882 20105.54418 9588.604875 15585.33985 0 1051.180373 0 0 0 1512.514647 280.8371048 0 0 NA NA NA NA NA +VAR_1045 280.9961682 280.9960429 280.9962341 151.0389153 150.2986962 151.7420336 9 9 0 63765.02185 58233.73917 47799.72892 52405.40807 53901.34609 54720.49355 54637.8131 57354.85098 30554.66045 26918.23198 25816.17856 12120.4173 11291.57884 12255.8593 5690.370866 2640.455289 4118.619123 0 0 0 0 0 0 280.9961682 0 0 NA NA NA NA NA +VAR_1046 280.996189 280.9959447 280.9962652 235.3239664 234.6870416 236.5806495 12 12 0 93509.70978 73080.07456 50855.63322 78292.34076 84506.21226 81069.1069 87093.5305 89450.43137 39570.25835 39523.28879 44932.95468 15462.55673 21069.00762 13321.60247 3780.259912 7771.684705 1985.563359 0 0 0 0 0 0 280.996189 0 0 NA NA NA NA NA +VAR_1047 281.0754047 281.0753796 281.0755068 443.5071434 443.3076643 443.9526518 12 12 0 533793.5109 500773.6392 348255.5063 476612.1124 514579.5091 457626.7708 444483.8342 464943.3447 227544.4654 250484.6523 252624.7504 120264.0706 107551.8879 118144.1838 66367.45417 62395.38647 43412.99747 0 1521.13089 0 0 0 0 281.0754047 0 0 NA NA NA NA NA +VAR_1051 282.0053655 282.0052354 282.0054711 70.24720032 69.77902259 70.43164666 17 17 0 685006.301 688361.1275 582579.7564 693205.038 715972.7954 641718.9679 686339.6597 671408.988 494245.687 459489.6813 519020.1159 352461.331 403448.0737 376296.5466 265770.1849 251456.5488 222982.0975 1210.314899 0 1340.623441 1158.15051 0 0 282.0053655 0 0 NA NA NA NA NA +VAR_1052 282.0546836 282.0545964 282.0547817 126.528239 124.6991713 128.0482876 14 14 0 140677.803 173427.429 125215.168 138858.0897 153133.4402 133985.0665 151550.7075 125518.1812 92951.23357 78206.01805 97016.36681 56442.70633 54083.83334 52770.17233 23966.11913 28326.87225 35815.81243 1224.739747 0 0 1449.448429 0 1093.640079 282.0546836 0 0 NA NA NA NA NA +VAR_1053 282.1190618 282.1189933 282.1191868 101.5945131 100.3467386 101.7428768 9 9 0 87275.14831 86273.57334 60430.63676 93219.00325 74531.48273 79359.83983 75551.24443 72667.75882 36322.85995 35557.67265 33021.4014 9837.106866 12797.28727 13743.61856 1595.537942 5958.395068 3130.878938 1032.859403 0 0 0 0 1228.906342 282.1190618 0 282.119 O(6)-Methyldeoxyguanosine NA NA NA NA +VAR_1054 282.119084 282.1190043 282.1191991 55.15303439 54.68732038 55.23675055 17 17 0 1623605.889 1629830.083 1525651.447 1701216.179 1680528.439 1650567.525 1597446.036 1594108.358 1048201.139 981292.3305 1035908.666 552936.5565 609416.7448 597962.0747 295964.7718 315585.1808 282560.6875 0 1318.258712 0 0 0 0 282.119084 0 282.119 O(6)-Methyldeoxyguanosine NA NA NA NA +VAR_1058 282.2785424 282.2784784 282.2787109 639.0602421 638.6064494 639.2514374 15 14 1 304760.8518 248079.0327 211446.7023 243155.6831 267569.3693 253356.1712 289264.2393 258104.8933 133821.8704 148818.5482 118323.0498 90692.54581 77496.5683 83072.19573 84997.16363 75860.27542 74504.75226 56187.0507 74604.09042 61252.29117 56756.9511 38073.08487 72816.15764 282.2785424 0 282.279 Laurocapram NA NA NA NA +VAR_1059 282.2785649 282.278455 282.2786903 803.0404149 802.5464197 803.3979254 17 13 4 313728.0389 228235.7535 253516.1517 285615.8881 218274.6418 227966.121 234868.3404 211733.9017 182725.3658 203753.1001 165302.7793 180496.7709 161858.58 136722.3427 125012.7416 153240.2327 129642.987 122516.0636 155872.1665 131041.8109 121128.533 113592.0834 116833.4461 282.2785649 0 282.279 Laurocapram NA NA NA NA +VAR_1060 282.8341862 282.8341035 282.8342211 52.54144982 52.39365149 53.54439264 9 9 0 386602.3135 274620.8476 497837.7181 370234.9329 463280.5573 436330.3687 337824.3043 380168.6237 154909.3074 148432.9295 136933.2736 32713.84869 29531.13456 33595.3325 11845.0116 1750.194096 7686.654979 0 0 0 0 0 0 282.8341862 0 0 NA NA NA NA NA +VAR_1061 282.9044385 282.9025933 282.9045069 42.86019689 42.72976624 43.00153814 15 15 0 1748309.212 1945541.094 3262685.489 2504900.053 2351275.367 2514042.209 2513037.797 2554640.562 1770666.296 1742797.578 1745737.199 1133258.604 1161869.163 1164260.496 686352.4853 662661.4661 707927.9549 45449.89476 33437.70795 42277.14111 28998.46705 27234.35043 12082.09534 282.9044385 0 0 NA NA NA NA NA +VAR_1062 283.1071135 283.1070302 283.1072032 384.7890304 373.1783297 385.1005629 12 11 0 284334.3816 203449.8106 111112.5865 211801.7991 243727.9855 212713.7481 200450.2878 188231.6068 88975.56784 110520.817 88780.58545 51123.52508 41412.78595 33203.62153 12041.04729 20985.17934 23046.61926 0 1771.632783 0 0 0 0 283.1071135 0 0 NA NA NA NA NA +VAR_1063 283.1224094 283.1222738 283.1225642 55.16636346 54.63553177 55.23675055 10 10 0 151183.6435 152494.9769 135093.588 173366.3463 152982.6709 169984.2506 186704.911 164864.5208 104092.5642 97001.76879 111948.0122 56100.7101 67458.50811 53688.51007 35373.18742 26727.78509 29395.22195 0 0 0 0 0 0 283.1224094 0 0 NA NA NA NA NA +VAR_1064 283.1745213 283.1724871 283.1746192 279.6177318 278.8763644 281.8629452 23 17 6 1454933.279 1633621.092 1348262.252 1774079.105 1842705.38 1631953.851 1752334.12 1631482.309 1092913.884 1064846.211 1009837.157 871408.2919 798936.6564 854735.9474 665044.306 721233.6363 815706.1843 572525.8086 478672.2975 615775.2153 499039.6557 534730.6514 548027.4348 283.1745213 0 283.175 "HEXAETHYLENE GLYCOL" NA NA NA NA +VAR_1068 283.9668358 283.9666648 283.9670661 342.4206457 341.8849063 342.5281833 11 11 0 129301.0492 91751.18415 76355.73888 108805.1144 101793.4457 115509.4586 97767.06468 100327.7013 63226.38259 66497.93297 74239.81736 36085.34033 35669.2715 32804.871 16716.96642 24305.34024 17987.64658 0 0 0 0 0 0 283.9668358 0 0 NA NA NA NA NA +VAR_1069 284.0192883 284.0192012 284.0193716 73.07804753 72.54425345 73.2085518 10 10 0 141929.6782 122162.0729 78751.83886 109757.3478 111140.1421 121939.9583 108112.4583 116271.0755 55512.6427 57432.93419 52171.01035 22598.12302 35501.74805 21665.12157 10557.69544 10217.8201 8867.414373 0 0 0 0 0 0 284.0192883 0 0 NA NA NA NA NA +VAR_1071 284.0650984 284.0650289 284.0651212 277.6641186 277.213255 278.1258853 9 9 0 349565.7342 145867.3802 186946.7788 215700.101 194593.3378 192826.4308 206934.1169 196668.1844 104053.8319 108442.3206 87266.32479 44924.84216 45114.94113 40791.50083 18031.21439 25718.78653 14192.75039 0 0 0 0 0 0 284.0650984 3.5 284.064 HW-165 NA NA NA NA +VAR_1072 284.1098243 284.1096391 284.1099296 98.95092979 98.6835581 99.51824871 9 9 0 82824.12165 61221.97751 48619.78072 62928.89606 56643.17649 55854.50386 61463.22589 60133.94663 34529.14452 28184.26732 31362.38064 13666.3512 15474.0796 14207.36271 0 4651.009133 1224.34445 0 0 0 0 0 0 284.1098243 0 284.110 AC-265347 NA NA NA NA +VAR_1073 284.121015 284.1209148 284.1212206 412.2990271 412.0334418 412.5795352 16 16 0 834995.4511 380349.5934 1141350.812 766543.3193 749460.3243 720684.4783 765342.4493 776995.3207 363223.5777 362243.0566 346271.5488 173822.6547 151191.6584 150326.0304 74724.11416 64940.20592 66634.48376 0 0 1646.617975 0 1454.820581 0 284.121015 0 284.121 UNII-PP549Z0645 NA NA NA NA +VAR_1074 284.1778978 284.1778037 284.1782793 279.3366821 279.05834 280.9537127 11 10 1 139982.7973 159962.3713 144874.3824 162461.8266 178219.4064 169883.3664 187363.5915 174339.6764 95038.08955 112083.9516 104368.7275 64051.28682 64478.54634 63289.53796 60528.2299 58598.60374 47441.80911 47727.34849 42032.77847 30303.50209 34700.64061 32303.18167 37114.14857 284.1778978 0 0 NA NA NA NA NA +VAR_1076 284.3305769 284.3304436 284.3306664 708.1750797 707.9572544 708.7910532 23 17 6 1646729.473 1203398.997 1460944.528 1461971.297 1453696.251 1545755.88 1506884.443 1497838.592 1201580.931 1196946.485 1207311.944 1133444.274 1134489.76 1047428.3 1135225.953 1117259.698 1014306.711 1161173.819 1162058.673 901916.8006 936382.0271 954625.7917 1042795.537 284.3305769 0 0 NA NA NA NA NA +VAR_1077 284.8692108 284.8691108 284.8693006 63.55510693 61.79845244 66.00231797 14 14 0 804245.6326 677547.8757 1077372.202 896393.989 914904.2613 801793.1655 905172.2646 974112.1265 538702.7283 523054.4994 516775.2161 209665.1072 210882.2996 219351.5364 41500.0037 46011.88553 40344.01127 2543.235016 0 0 0 1253.463481 1140.914076 284.8692108 0 0 NA NA NA NA NA +VAR_1079 285.0703282 285.0702076 285.0703919 499.7822321 499.4047317 500.0462622 9 9 0 261221.9426 358174.9028 313241.6876 290280.5608 312232.4718 294564.5572 302396.3941 284332.9084 168213.3414 160721.2013 138459.8301 78847.81128 57473.92763 74320.28937 27143.53449 37110.02669 30699.79887 0 0 0 2164.494117 0 0 285.0703282 0 285.07 Ataluren NA NA NA NA +VAR_1080 285.0993838 285.0992176 285.0994822 286.0391259 285.7194139 286.5572741 16 16 0 830881.7881 819792.968 641923.5172 813405.0827 795306.1076 737238.4305 816072.4359 761358.4508 390826.7113 392362.1663 366642.8937 187283.3699 181485.0485 191494.003 92102.91914 92164.58426 93239.69194 0 0 0 0 0 0 285.0993838 0 285.10 "p-Cresol glucuronide" NA NA NA NA +VAR_1081 285.1302635 285.1301089 285.1303959 378.1968193 377.7781946 378.6294827 23 17 6 260509.3646 292401.5778 235248.5022 279994.1372 251887.3283 238660.1315 250729.412 244801.6461 203022.5462 219515.9259 192960.6432 158791.8301 136412.1864 142823.1982 151858.449 162855.1355 151766.9002 132084.8124 138154.2576 155473.3061 150515.5178 136551.4023 142505.52 285.1302635 0 0 NA NA NA NA NA +VAR_1083 285.2894297 285.2893655 285.2895328 554.2631241 554.0705569 554.7350718 11 10 1 172949.0401 123664.5671 151017.2518 168512.6197 120666.0762 127492.5602 160599.4992 147539.0495 98961.40182 82782.99948 97633.85311 67097.81935 68681.69479 73399.13843 53516.19261 51141.0358 52182.25973 41483.79578 52170.76557 41931.63908 22937.96364 46650.19415 42393.34959 285.2894297 0 0 NA NA NA NA NA +VAR_1084 285.3339387 285.333805 285.3341624 708.1375189 707.5574355 708.8721121 23 17 6 260333.1139 233177.0513 238818.5818 217084.8478 205059.5921 255114.0216 266788.6573 287561.7586 211287.451 204558.9465 239286.9408 210056.0436 175722.6927 180290.3834 190716.0192 198807.7434 178374.2707 152204.8366 172393.1395 142937.3722 154805.9122 103665.3349 200580.7805 285.3339387 0 0 NA NA NA NA NA +VAR_1086 286.12788 286.1278394 286.1279472 92.85449945 92.45467796 93.2888172 12 12 0 321856.8887 253862.8095 222406.0805 260534.224 241758.9475 254298.8931 264610.7971 260059.9889 100465.505 120481.821 108254.8626 39563.80504 42648.04283 53698.34436 19422.58244 19487.83734 14339.46573 0 0 0 0 0 0 286.12788 0 0 NA NA NA NA NA +VAR_1087 286.1431781 286.1430764 286.1433929 576.0544152 575.9209454 576.2851206 17 17 0 17735483.69 16332808.15 12025393.59 14254830.09 14089975.21 14737577.1 14414573.77 14161986.83 6870917.741 6782612.087 6854415.403 3092814.551 3052934.398 3029369.848 1343158.556 1249615.039 1276662.236 0 2280.521882 0 2569.415059 2415.999271 0 286.1431781 0 286.143 Norcodeine NA NA NA NA +VAR_1088 286.2006955 286.2006192 286.2008031 416.0124579 415.7668391 416.2417378 17 17 0 12988450.1 11684223.56 8863984.085 11397433.93 11496220.23 11193025.41 11396658.7 11329335.74 5447204.657 5421582.468 5449276.519 2770513.947 2800040.773 2733144.684 1406565.935 1381110.656 1346088.74 4064.418563 0 1259.867029 0 3022.739875 0 286.2006955 0 286.201 cis-3,4-methylene-heptanoylcarnitine NA NA NA NA +VAR_1091 286.3098315 286.3097512 286.3100403 677.5634582 676.8989712 678.1370115 12 12 0 27148.97432 309550.0945 74230.63896 292838.544 248267.5874 316331.2129 325262.7039 302190.0981 162223.279 139807.2419 149497.3563 63462.6502 76883.04702 57281.61546 38509.61728 27139.07796 43246.08872 28936.85438 29346.58581 15376.37104 10669.46047 9006.615598 28254.67745 286.3098315 0 286.310 Spisulosine NA NA NA NA +VAR_1093 286.9314231 286.9313523 286.9319142 55.71586447 55.15842892 55.85327291 12 12 0 299721.634 249330.5457 166651.7431 270272.9875 253489.9306 263266.3152 275226.2655 224648.7691 107230.8298 82051.39709 84402.04572 49498.37792 52081.73887 46031.38521 31297.03809 20967.69562 22481.08918 0 0 0 0 1412.162367 2049.977601 286.9314231 3.5 286.930 "Ammonium iron(3+) hexakis(cyano-C)ferrate(4-)" NA NA NA NA +VAR_1095 287.0648658 287.0647602 287.0651263 544.7105396 544.4412363 544.9475797 10 10 0 501552.1161 380561.0688 290875.5909 396098.9897 383165.1246 406411.709 391228.8627 411496.8204 219110.1156 200752.301 188188.3117 97262.60298 113004.4012 104253.3676 41012.33492 37497.47713 38337.29157 0 0 0 0 0 0 287.0648658 3.5 287.064 "phosphoribosyl glycinamide" NA NA NA NA +VAR_1097 287.0996249 287.0994913 287.0997092 304.2963996 303.9137969 304.9220492 17 17 0 2893263.948 2425638.586 1825549.668 2487852.84 2390238.608 2515009.24 2339710.176 2430045.727 1067138.464 1121972.446 1082907.303 490005.9046 491181.7269 503926.182 234383.8541 230077.2209 217157.949 0 0 0 0 0 0 287.0996249 0 287.100 "Antineoplaston AS2-5" NA NA NA NA +VAR_1098 287.1465409 287.1462641 287.1466441 576.0544152 575.0530598 576.4798112 17 17 0 3133222.043 2936494.287 2178448.645 2411988.195 2480053.943 2548890.166 2507123.917 2456977.8 1164775.746 1172109.339 1120400.907 524428.486 493363.0885 482877.2453 173291.1869 182503.8 196897.8997 2234.39179 0 0 0 0 4089.380712 287.1465409 3.5 287.146 LMTM NA NA NA NA +VAR_1100 287.2037685 287.2015333 287.2041594 416.0124579 415.7668391 416.2417378 18 17 0 2078377.845 1999939.691 1452874.683 1731229.59 1768948.484 1824621.237 1877343.533 1763805.505 830279.9732 792626.4454 823157.8613 471578.595 422846.2592 424814.7777 286572.402 227382.5556 249044.8311 117273.57 105543.0044 9432.16267 53610.19897 5740.069517 102639.4885 287.2037685 0 0 NA NA NA NA NA +VAR_1104 287.9923586 287.9922604 287.9924707 126.8871147 125.2480072 128.0482876 17 17 0 159600.3077 206610.5387 192423.5996 201509.0739 204865.1948 185877.0896 199692.3194 203212.9201 176200.1222 181167.9662 166044.9497 150784.5317 120397.8776 138664.91 90731.47311 94759.88504 93420.79213 0 1212.741801 0 0 0 0 287.9923586 0 0 NA NA NA NA NA +VAR_1105 288.0600232 288.0599212 288.0601496 116.670895 114.6688671 118.0716206 17 17 0 1645576.871 531938.2656 1318711.266 1173311.158 1172789.136 1164202.29 1178087.789 1143659.812 522367.7246 443695.1703 528334.3038 250671.7238 225284.5249 240727.7247 109549.9609 85057.21436 105706.9413 0 0 0 0 0 0 288.0600232 0 0 NA NA NA NA NA +VAR_1106 288.1029683 288.1016664 288.103475 304.3077289 303.9137969 304.5471034 13 13 0 359915.4331 319133.0859 254204.8302 309498.4936 306363.0766 319580.7714 289824.897 276281.7897 126104.9415 136592.3733 135652.4397 57002.07457 60153.99241 61026.56432 29493.51092 28803.83808 28463.11897 0 0 0 1187.520071 0 0 288.1029683 0 288.103 "Ethyl 2-[(2-fluorobenzoyl)amino]benzoate" NA NA NA NA +VAR_1107 288.1539561 288.1538836 288.1540855 483.4924813 483.2080214 483.8009794 11 10 1 167073.7841 193650.2505 188414.7231 212235.2687 222991.0446 235609.912 250713.5308 232605.4456 133343.231 138935.0246 105292.0018 75766.7145 87078.1218 93880.63856 51536.06962 57792.38991 68121.02884 56126.42165 50349.16635 64238.22021 21058.49251 32394.69627 29965.29232 288.1539561 0 0 NA NA NA NA NA +VAR_1108 288.2061936 288.2057771 288.2063999 416.0288101 415.7668391 416.3862996 10 10 0 178653.0497 157467.0053 121604.236 149724.7452 150726.1049 152034.0734 154860.9055 171480.8642 28275.04141 51318.29757 62633.40555 18588.52733 19917.38346 34189.12534 10313.9602 8304.012021 7278.785275 1340.672854 0 0 0 3415.21956 3006.254275 288.2061936 0 0 NA NA NA NA NA +VAR_1109 288.2163266 288.216222 288.2163707 428.0164883 427.4034064 428.1205608 9 9 0 120886.788 114071.8716 91537.58931 102888.2977 87770.67775 120000.7855 120244.2819 106502.4359 41135.78173 67787.2549 58350.27099 27489.60228 28091.11882 15325.01994 19963.17816 11831.49642 9652.644854 1513.159158 0 0 0 0 2992.264474 288.2163266 3.5 288.217 octanoylcarnitine NA NA NA NA +VAR_1110 288.2163686 288.216219 288.2164189 457.6244984 457.2238761 457.8531133 17 17 0 6872439.172 6115550.305 4904966.345 5944290.578 5789874.776 5824425.47 5855704.996 5832470.805 2827651.159 2882090.791 2953165.279 1462862.749 1468663.769 1457903.774 745011.8469 710585.1218 713585.2997 3235.742109 0 1545.958069 1772.662995 1674.54456 4935.640355 288.2163686 3.5 288.217 octanoylcarnitine NA NA NA NA +VAR_1111 288.2526968 288.2524603 288.252991 608.1043117 607.5766173 608.4770965 16 13 3 277793.6817 225572.114 194617.3887 192244.7226 216258.7811 188765.2561 189342.7254 215593.0817 143882.6254 166716.0958 159107.4178 115557.8807 140765.1158 115617.5499 89753.33046 100422.7261 106435.6198 99593.77469 100188.6046 95664.90822 87220.89081 102245.1417 92644.95092 288.2526968 0 288.253 Prosopinine NA NA NA NA +VAR_1114 288.6327524 288.6326683 288.6328694 663.7696102 663.4685277 664.2066283 11 11 0 1015110.281 823778.3703 510743.5837 591236.9013 717586.9555 819767.2991 682913.1396 792202.6693 250102.4815 322531.0569 211276.6609 108529.3936 121979.7386 72793.88148 28471.20923 25013.89328 20158.49569 0 0 3531.951724 0 0 0 288.6327524 0 0 NA NA NA NA NA +VAR_1115 288.9213841 288.9212161 288.9214333 43.88018049 43.48745208 43.94481484 11 11 0 12002977.33 12690178.21 18253622.39 15074759.48 14610942.17 15050069.57 15179966.26 14789699.91 10383716.89 11175411.81 10519630.95 7168871.487 7181506.525 7068248.581 4560726.951 4504758.313 4464992.354 49748.38978 51835.446 61269.43607 5845.536369 7155.885105 10690.40497 288.9213841 0 0 NA NA NA NA NA +VAR_1116 289.0400838 289.0399786 289.0401236 53.55520296 53.01164717 53.61937006 11 11 0 575293.7302 552223.9396 327462.6515 506943.648 475786.0692 479006.4675 517978.8833 519706.3673 253258.759 236364.6325 251343.1336 104076.4305 121242.2643 106556.5784 54250.41441 37790.48249 38619.29994 0 1205.9434 0 0 0 2097.726249 289.0400838 3.5 289.041 "N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride" NA NA NA NA +VAR_1117 289.0489789 289.0488781 289.0491876 254.7453277 254.0811791 255.1509948 15 15 0 231732.476 220970.5048 190351.918 225636.233 188722.4163 198012.1933 219814.4253 247481.3803 136460.2229 146731.6194 145036.8725 96176.39129 86782.48632 87312.18807 48845.33405 35613.872 50416.27606 0 0 0 0 0 0 289.0489789 0 289.049 Ritipenem NA NA NA NA +VAR_1118 289.0633995 289.0632735 289.0636955 116.6554032 115.9085861 117.2781429 9 9 0 122918.0421 35097.40446 96760.89126 72074.92517 79712.35226 61309.26197 85010.61895 71215.76092 25764.83778 32542.39247 26565.62708 8428.968226 11086.17883 6506.307929 3887.444816 2574.184142 1215.465673 0 0 0 0 956.2839981 1121.742631 289.0633995 3.5 289.064 "10-ethyl-3-nitro-10h-phenothiazine 5-oxide" NA NA NA NA +VAR_1120 289.2195522 289.2186805 289.2199386 457.6176082 457.2223552 457.8531133 17 17 0 1067828.689 1076897.227 731632.4539 946514.2034 910832.509 974088.2827 933103.5835 895280.4606 411176.3867 454844.4452 472403.5346 198075.7282 239255.478 219382.6897 119513.207 100907.0784 113712.8809 28747.56296 0 0 0 0 29309.03267 289.2195522 3.5 289.219 "16-Mercaptohexadecanoic acid" NA NA NA NA +VAR_1122 290.0570769 290.0569864 290.0573388 116.6554032 114.6688671 118.0716206 15 15 0 498026.2442 139023.9029 401501.7799 356201.6573 351432.0876 326901.1549 264187.0149 314811.8295 144993.193 119004.3685 128870.2897 60645.94355 62731.81971 68576.17543 24948.56007 23471.66015 21581.24266 0 0 0 0 0 1260.557523 290.0570769 0 0 NA NA NA NA NA +VAR_1124 290.1340267 290.1339505 290.134175 98.32815973 98.00228158 98.83403548 10 10 0 72226.42517 63287.91741 50787.7407 68195.57164 51600.5269 55129.68065 66140.29331 58558.89331 27129.60217 29922.442 27917.819 11115.33 11461.34376 8656.176239 1367.680081 5036.473788 2578.041286 0 0 0 0 0 0 290.1340267 0 290.134 "Ophthalmic acid" NA NA NA NA +VAR_1125 290.1381484 290.1381232 290.1382443 336.9961711 336.6278317 337.191495 17 17 0 27229411.91 23072412.85 18673173.88 23450653.88 22928308.2 23048872.35 22993537.46 22900616.88 10749919.52 10968811.28 10578981.85 5199906.066 5213218.311 5235832.848 2579226.089 2696358.41 2591581.944 1328.968363 2551.158651 2602.893307 5857.751883 4033.057352 1574.05274 290.1381484 0 290.138 norscopolamine NA NA NA NA +VAR_1126 290.1592028 290.159102 290.1593022 152.3675352 150.3377943 154.736741 17 17 0 450857.1056 357539.5066 297032.6437 372513.2631 380917.7689 365751.6416 381822.0703 369838.3546 175236.9303 162691.7632 172183.544 88278.24893 75235.32808 68800.23864 35551.6401 37473.89859 37384.78686 0 0 0 0 1091.631443 0 290.1592028 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +VAR_1127 290.1592136 290.1590985 290.1593363 264.5892439 264.0385367 264.93451 17 17 0 819095.3943 733092.2074 564708.4775 675403.7149 712021.4593 688028.7041 694459.5303 672709.8632 333218.5128 318672.0843 321093.7648 166106.7279 167917.4854 160734.934 84600.04387 75938.88661 77812.95339 0 0 0 0 0 0 290.1592136 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +VAR_1128 290.1592142 290.1590881 290.1593041 177.9484038 176.0559273 179.8460347 14 14 0 333192.3333 275261.2123 213480.7307 286750.7656 269309.3847 266760.8461 257029.2004 260791.6964 110545.9433 149334.1707 122209.5948 49504.04934 46407.71305 50401.95013 20622.87829 21781.22454 17831.22618 0 0 0 0 0 0 290.1592142 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +VAR_1130 290.2218283 290.2215405 290.2229176 457.6176082 457.2023856 457.8531133 11 11 0 110770.4384 75737.44075 75642.90105 68539.59364 70996.23373 94410.54895 84326.27445 90086.58369 39623.99579 45059.85252 31393.13935 15011.50427 11843.8003 25917.54415 5925.722904 2676.770247 2494.143866 0 0 0 0 0 0 290.2218283 3.4 290.221 succinylcholine NA NA NA NA +VAR_1133 290.9434872 290.9433443 290.9435972 342.5262372 342.1755913 342.9815323 10 10 0 43330.49914 43261.34815 61057.13057 45502.94002 57443.71019 45127.02689 54187.08148 51209.60025 49890.82257 42827.11519 44710.33262 37633.80504 31273.3501 28339.35152 25520.18861 22741.66209 24791.28731 0 0 0 0 0 0 290.9434872 0 0 NA NA NA NA NA +VAR_1134 291.026722 291.026656 291.0268481 407.3740822 407.1860647 407.7324599 13 13 0 273081.0005 247693.3619 193211.961 230755.2449 241310.8039 241346.1318 228569.6578 239073.5763 112348.4727 116288.7188 118821.5884 53470.60551 48035.54764 59267.90892 13203.96575 21784.04042 23682.4538 0 0 0 0 0 0 291.026722 0 0 NA NA NA NA NA +VAR_1135 291.1413657 291.1400881 291.1417871 336.9961711 336.6278317 337.191495 17 17 0 4671819.203 3782939.793 3155681.721 3880595.986 3942937.01 3924927.624 3801276.82 3938887.166 1792907.899 1829852.222 1734164.63 897820.1232 899628.27 912984.7584 448110.9381 433156.0078 440512.0291 0 0 0 0 1269.615271 0 291.1413657 0 291.14 "Toluylene blue" NA NA NA NA +VAR_1141 291.9645939 291.9644385 291.9647018 136.6640028 136.2690733 138.5642165 11 11 0 87425.25169 83264.6135 55048.08741 65450.29206 68146.25884 71563.95672 65880.5852 72918.29607 35293.51322 28668.34451 32116.66503 11681.612 18702.09667 14748.57276 6171.284353 2769.578609 7560.533258 0 0 0 0 0 0 291.9645939 0 0 NA NA NA NA NA +VAR_1143 292.1434766 292.1422194 292.1446899 336.9932694 336.6278317 337.191495 15 15 0 507669.2628 404749.6373 317315.5528 394093.4469 273068.0825 371492.4667 424826.127 429838.2518 131018.061 138086.211 181365.6461 79046.83549 72737.2396 73940.98253 38671.49485 29594.25393 37001.75488 0 0 0 0 2298.313352 0 292.1434766 3.4 292.144 "DL 204IT" NA NA NA NA +VAR_1146 292.9394367 292.9393497 292.9396616 55.28130067 54.91375965 55.77579028 16 16 0 1094974.297 988263.6566 697296.4796 1002096.381 942373.8661 978156.439 842864.2372 958946.3451 388355.256 381737.726 343906.2069 126430.8231 112542.1842 138497.3794 47250.16491 60140.62157 67428.15919 0 0 0 0 0 0 292.9394367 0 0 NA NA NA NA NA +VAR_1148 293.0350861 293.0350145 293.0351356 118.2940878 116.9042744 119.1871411 12 12 0 169822.935 133641.5548 106650.1888 137107.6679 144464.7536 138567.0261 132664.633 146041.2116 66081.79465 60972.85765 58090.09389 22354.93348 27581.4284 30807.91426 11064.83356 12513.65915 13869.96342 1128.931272 0 0 0 0 0 293.0350861 0 0 NA NA NA NA NA +VAR_1150 293.0737803 293.0737392 293.0739164 81.77099486 81.24722619 81.95843562 14 14 0 420745.2271 411482.0732 234101.3702 350583.5004 310152.6483 356258.9585 323165.4418 337321.9647 181979.8145 178975.1322 167462.7388 84674.30966 93912.59584 97860.10311 30925.53607 31712.41397 28360.89327 1398.367449 0 0 0 0 0 293.0737803 0 293.074 "2-octyl gamma-bromoacetoacetate" NA NA NA NA +VAR_1151 293.0973234 293.0972404 293.0975012 53.55274172 49.83809999 56.49871526 17 17 0 4709514.298 4300004.213 3186434.327 3714935.316 3699060.108 3830305.887 3859112.802 3719512.433 2471485.204 2375064.753 2490805.697 1273917.85 1194016.332 1163748.319 600287.4939 554220.496 542439.6219 0 0 0 1329.183006 1312.794316 0 293.0973234 3.4 293.098 EDDS NA NA NA NA +VAR_1156 294.1541152 294.1540163 294.1542378 76.85290259 76.32423337 77.25706373 17 17 0 3971427.328 1345228.784 2222541.113 2408720.853 2404551.503 2459116.487 2476503.847 2547012.637 1053059.924 1095383.542 997395.4965 452182.6213 441683.6838 464451.9754 189026.399 194566.2825 171024.0698 0 0 0 0 0 0 294.1541152 0 0 NA NA NA NA NA +VAR_1157 294.2397169 294.2396079 294.2398881 577.6094149 577.18506 577.9387377 23 17 6 335854.566 307975.7139 395265.0576 329792.1927 359923.4233 380526.9303 320291.1117 327675.5871 248307.827 229368.2599 174658.8123 147616.9058 154954.0383 162814.1363 146046.5832 124600.3425 148374.0783 135809.3213 122788.1184 175408.5892 126662.6447 109354.2976 127808.2714 294.2397169 0 0 NA NA NA NA NA +VAR_1159 294.9364176 294.9363494 294.9364657 55.69125343 55.15842892 55.77579028 9 9 0 296776.3605 278376.3402 226673.1382 258929.1253 232161.2404 305075.3702 221471.6154 271970.9291 81644.98791 91345.54163 115516.1604 41678.22136 36904.97975 29800.47568 8836.65656 7619.987174 18524.16274 0 0 0 0 0 0 294.9364176 0 0 NA NA NA NA NA +VAR_1160 294.9925073 294.9924051 294.9926622 254.8742269 253.5339626 256.1704078 12 12 0 67596.91771 86368.33516 89600.88181 93581.24103 93937.30727 108808.3876 74365.66914 121906.8401 70659.36819 76096.76156 83902.05577 64139.78465 74332.9927 60801.71472 41532.8148 44586.91908 30509.33075 0 0 0 0 0 0 294.9925073 3.4 294.992 5-bromdeoxyuridine NA NA NA NA +VAR_1162 295.1281795 295.1279819 295.1283118 147.2519751 146.9661165 149.1621609 9 9 0 56858.64766 47086.39086 40344.84581 52802.49146 49243.47334 58543.90331 39916.28578 42551.85027 22053.97542 30672.32458 20745.74026 7450.587127 8803.265065 7710.085442 4074.188164 3178.6928 2057.729357 0 0 0 0 0 0 295.1281795 3.4 295.129 aspartame NA NA NA NA +VAR_1163 295.1282155 295.1281534 295.12829 291.1642909 290.8554038 291.5686213 14 14 0 538099.3806 422110.7118 364144.8108 432039.4187 430343.1996 425121.4458 444170.5365 425077.9534 192411.1062 197525.1003 191638.5715 93563.83437 91600.96026 98653.88204 46348.79888 47574.33324 45651.51671 1281.09668 0 1256.989498 0 1280.23549 0 295.1282155 3.4 295.129 aspartame NA NA NA NA +VAR_1164 295.1299891 295.1298761 295.1303293 399.5122643 397.4939115 403.0070433 11 8 3 86005.00962 138960.8093 134074.3369 123331.8354 130849.5777 117518.5547 120273.2168 87330.9539 83442.00793 61050.97423 95350.88413 61273.18569 83963.08606 78797.58828 74414.99259 38503.69832 83388.03282 56478.13981 81255.66702 69575.36255 41648.2769 59007.62633 65995.03703 295.1299891 3.4 295.129 aspartame NA NA NA NA +VAR_1167 295.15742 295.1573308 295.157689 76.80753313 75.41280558 77.74738174 12 12 0 488942.9038 174078.6453 276877.0825 308897.8972 316690.9122 302566.3013 282948.5621 310582.7937 109271.3912 122941.0061 129382.5635 41231.92193 39726.59159 44590.89706 17542.40361 14476.34708 17470.9828 0 2422.148369 1047.958773 0 0 1010.290826 295.15742 0 0 NA NA NA NA NA +VAR_1168 295.2260994 295.2259935 295.2262819 554.0493131 553.5341294 554.3130026 14 14 0 442466.9291 390302.4397 274681.0578 342215.9474 340492.1909 318969.1896 308610.9502 320993.3972 153500.9837 163524.157 152768.8829 80433.17247 102112.9911 83170.32179 64910.92967 54540.58355 69500.05638 22166.60677 38902.67242 21445.96843 39921.85379 25640.46515 28948.21044 295.2260994 0 295.226 alpha-9(10)-EpODE NA NA NA NA +VAR_1169 295.2261049 295.2260406 295.2261972 629.4157637 629.2684422 629.8097018 11 11 0 825114.3518 553499.3309 548926.1899 546479.6812 507109.9872 557843.2796 524853.4859 575869.5632 323672.6536 316933.4232 332196.0549 243700.7011 208915.9265 215507.2006 180619.0312 161308.8618 145444.1539 156046.8807 143200.2819 128655.892 106219.705 104150.8649 115246.2092 295.2261049 0 295.226 alpha-9(10)-EpODE NA NA NA NA +VAR_1170 295.2261095 295.2260128 295.226557 517.2445877 517.0092546 517.6358289 11 10 0 353551.246 278605.7336 241788.1658 305307.7174 272154.2369 352873.8156 337850.9255 345012.2428 187398.7282 177087.6044 196600.1846 75420.85319 96473.57156 64790.89684 73525.46112 73021.22012 72994.87722 40085.47393 36993.34685 15219.96224 5881.181115 22776.78007 25183.60342 295.2261095 0 295.226 alpha-9(10)-EpODE NA NA NA NA +VAR_1172 296.1209671 296.120865 296.1211127 408.4733653 408.2783239 408.768994 17 17 0 4567884.634 4260307.541 2972924.634 3879636.343 3850247.4 3881262.883 3946939.331 3846220.744 1858810.864 1895705.069 1877807.634 934209.8269 985344.1669 957705.4473 440161.8283 456498.3188 456355.1804 0 0 0 0 0 0 296.1209671 0 296.121 5747-48-8 NA NA NA NA +VAR_1173 296.1486149 296.148451 296.1489199 266.9296848 266.6667074 267.1421066 10 10 0 149560.4627 154052.7412 119047.8582 135227.1177 132195.7692 133321.4773 140090.8452 130875.1908 68796.45886 61100.1748 50034.07253 27127.93888 30792.28221 23223.88966 15830.67862 15555.24487 15673.40331 0 2326.236368 0 0 0 0 296.1486149 0 296.149 4-((3-Methoxyphenyl)methyl)-2,2,6,6-tetramethyl-1-oxa-4-aza-2,6-disilacyclohexane NA NA NA NA +VAR_1175 296.7401136 296.7399826 296.7403995 307.4321945 306.9879528 307.6575302 11 11 0 194175.7344 84450.06113 289947.4015 187275.0097 215843.7746 192147.8779 157788.8067 181741.3825 71559.39204 92846.01267 87114.64256 45139.43117 43685.68934 35208.92523 17814.83485 16655.08013 14122.02608 0 0 0 1424.937024 0 0 296.7401136 0 0 NA NA NA NA NA +VAR_1176 297.1242084 297.12134 297.124438 408.4713589 408.1348369 408.768994 15 15 0 816423.7057 774094.4863 525225.071 646575.7489 629459.0126 695701.2395 738530.1925 668060.0616 339016.6773 318075.2543 305945.328 153868.7435 159042.6251 168055.8475 69457.79551 72332.84418 71071.53625 1476.667225 0 0 1492.793297 0 0 297.1242084 3.4 297.123 "Disperse blue 3" NA NA NA NA +VAR_1177 297.1537527 297.1536856 297.1538811 283.3539907 283.0568466 284.2222663 17 16 1 217504.2291 160626.7155 201871.4781 199604.2348 213043.9594 220588.7053 198272.7832 227962.546 130522.9265 130234.5265 159091.2225 91176.17251 94735.47742 89654.94768 77633.0546 68542.45377 81818.61805 56144.23206 58926.77258 62449.6317 55453.38663 64144.34308 51375.89347 297.1537527 0 0 NA NA NA NA NA +VAR_1180 297.1955043 297.1953242 297.1957973 491.7362173 491.435924 491.801979 13 13 0 336858.5775 587973.878 363642.7217 449115.4251 438991.6932 457180.6528 447132.8114 432929.3202 210042.9933 217821.2845 213147.958 95225.05858 105256.5953 111715.3122 43223.54404 41112.14917 45271.633 0 0 0 0 0 0 297.1955043 0 297.196 2-Hydroxyimipramine NA NA NA NA +VAR_1182 298.0961796 298.0960596 298.0962689 249.7856542 249.4718064 250.0891897 9 9 0 252986.5736 160028.0213 124224.751 170551.7232 192872.5416 179748.2733 192707.7022 182715.7574 77484.2274 66874.46038 72342.66302 39919.57832 31717.702 38168.24635 18079.19978 12468.06503 12212.27547 0 0 0 0 0 0 298.0961796 0 0 NA NA NA NA NA +VAR_1184 298.1618246 298.1615632 298.1619452 339.7735598 338.6943078 341.371346 20 15 5 122885.8217 103958.8523 100735.9658 107710.8922 95820.6569 113267.7777 122187.9211 100388.1448 71672.90311 63153.34838 65088.57098 49382.54349 57344.12969 48292.80401 55399.77355 49130.73722 46166.97961 54160.99083 41343.39336 47290.44855 56235.81984 48869.00243 48629.91395 298.1618246 0 0 NA NA NA NA NA +VAR_1188 299.1094536 299.1088822 299.1095889 466.4779545 466.0046536 466.6299044 10 10 0 160610.0581 197124.1643 138294.6435 182469.3149 191165.6973 160996.7249 169935.4341 173469.9148 91555.88809 101897.2143 100744.05 70972.88585 60165.46725 68950.75368 42112.77723 50931.61166 44661.81561 37349.70341 28105.25108 35319.34686 32535.0537 31249.62696 24042.59758 299.1094536 3.3 299.110 8-Aminoguanosine NA NA NA NA +VAR_1192 300.1547664 300.1546219 300.1548628 67.95354019 67.63513466 68.24354069 10 10 0 187148.3872 197592.9375 159119.4991 171495.9008 196194.6687 175139.1721 166910.9388 174765.2 68259.13654 94191.97621 90281.3559 40948.48856 33479.30693 35052.19774 16721.02413 16001.56764 14344.67656 0 0 0 0 0 0 300.1547664 0 0 NA NA NA NA NA +VAR_1193 300.2010347 300.2008451 300.2015592 279.4581437 278.8763644 286.8576261 19 16 3 180169.9801 166649.4405 150117.3401 196134.9362 212115.448 200003.2795 203617.5279 212154.4833 128789.6699 120511.6761 120437.272 92564.77011 76864.12104 79879.39287 58832.05016 74420.46085 63615.28422 40797.49116 45637.40182 45586.76899 55269.72638 44506.01847 41058.24607 300.2010347 0 300.2 "L 640033" NA NA NA NA +VAR_1194 300.2162449 300.2161894 300.216383 458.1853023 457.6176082 458.7268378 12 12 0 326046.8966 337034.377 260060.6521 306875.7516 278462.1867 345379.6566 290366.1402 324556.6687 157591.7807 144990.7418 149300.9411 62337.8892 71135.98574 91987.07769 39022.33731 31703.57298 41532.00867 0 0 0 2742.549089 2043.951417 1674.876269 300.2162449 0 0 NA NA NA NA NA +VAR_1195 300.2162868 300.2162035 300.2163476 441.2138593 441.0609639 441.6179986 16 16 0 466656.4966 454312.6876 667986.6736 434655.8098 437848.8492 765915.614 727696.8854 780492.9189 253497.2674 220739.1365 206056.6776 108475.2495 148127.0888 119058.9266 128992.1082 77395.79383 77279.00378 52635.13479 32083.56001 46835.87606 48724.33949 42898.67778 35435.93744 300.2162868 0 0 NA NA NA NA NA +VAR_1196 300.2890511 300.2889431 300.2896925 762.5355391 762.1194433 762.8777491 19 16 3 658282.1954 490003.3613 381636.6522 485066.3391 484133.9056 498773.2791 461057.7747 528911.4427 313454.1187 293436.2092 274522.6884 258238.5906 236855.96 218918.4996 225501.0233 215388.8488 224637.4944 226455.9536 225062.961 134140.1589 185215.7278 141162.4916 217872.6387 300.2890511 0 300.289 Palmitoylethanolamide NA NA NA NA +VAR_1197 300.2890882 300.2889646 300.2891984 647.9064722 647.5772769 648.471676 23 17 6 817438.0255 733138.8849 738280.719 732379.978 752108.0152 750714.9975 762727.0666 788571.3637 530283.0718 567094.047 557558.0995 481347.469 428553.5027 496178.2916 493245.6227 479656.2421 442246.4169 475764.7971 464130.563 439980.4889 455644.0599 441804.3398 451797.6494 300.2890882 0 300.289 Palmitoylethanolamide NA NA NA NA +VAR_1199 300.972236 300.9720556 300.9723826 342.6918928 342.2122242 343.2379804 14 14 0 121676.3947 121598.3541 125048.1843 123775.5238 103117.074 116727.28 110266.7246 114373.7209 95503.51461 96837.86726 107640.4458 70034.80155 74664.31726 80663.21551 46938.03979 39162.89736 41500.2247 0 0 0 0 0 0 300.972236 0 0 NA NA NA NA NA +VAR_1201 301.1175359 301.1174938 301.1177169 373.4575007 373.1783297 373.5228866 11 10 0 1103148.055 682367.8062 441051.7507 698640.5846 698214.846 676319.4394 709965.3403 729295.8219 305475.7714 326151.7942 323004.4258 145287.1274 143055.4078 152145.8132 63644.64002 61465.72274 70208.74572 0 0 0 0 0 0 301.1175359 0 301.118 Phenmedipham NA NA NA NA +VAR_1202 301.1176297 301.1175669 301.1177342 399.6208896 399.4918295 399.9208701 10 9 0 1337263.332 891020.7281 558755.0906 921872.0815 937458.3053 935772.5575 958696.1307 953319.1666 482451.0112 466213.659 467954.9739 232260.4481 227787.766 203277.5634 105940.1986 100462.9142 96246.12251 0 0 0 0 0 0 301.1176297 0 301.118 Phenmedipham NA NA NA NA +VAR_1205 301.2843405 301.2842112 301.2844657 557.5206414 557.2781303 557.7565987 23 17 6 425457.6567 472422.9529 481484.6719 506313.0406 521450.9158 489196.0161 510670.6975 425268.0942 350974.1933 355488.6078 359291.2 267810.7964 252600.0874 271950.3198 235167.0046 186421.2077 232061.9236 179211.7892 195209.837 174984.5208 160110.9971 165594.5661 196978.9279 301.2843405 0 0 NA NA NA NA NA +VAR_1206 301.2924876 301.2923175 301.292665 647.9348561 647.4824584 648.7653957 11 9 2 96623.12491 99186.0346 126088.3314 112337.8246 115226.288 98956.57189 101640.5897 82837.16729 78660.83189 68084.83558 73826.46772 62896.91925 66438.5447 74263.39267 52829.64112 69827.21293 72668.8843 77735.43023 69174.11627 53702.90345 61779.34921 57424.48739 48682.95111 301.2924876 0 0 NA NA NA NA NA +VAR_1207 302.0189757 302.0188644 302.0190597 54.76500867 50.30896663 66.01877414 11 11 0 731738.8399 689367.2886 634366.1916 607589.8198 624932.1301 615660.5057 632540.2424 654710.1651 574766.6726 651220.9966 659469.6775 545845.7115 518005.6071 475317.6712 358627.0998 352857.8414 342240.5891 3901.312964 0 0 5085.013583 2725.19087 0 302.0189757 0 0 NA NA NA NA NA +VAR_1208 302.075648 302.0755386 302.0757273 170.5608535 167.6718477 173.1550917 17 17 0 3677747.582 1019989.583 2423946.468 2365672.811 2310392.373 2350603.03 2458016.033 2332353.862 1112498.25 1125463.368 1112309.361 508606.2555 583302.9994 519176.101 262202.2798 256284.8523 250567.3508 1147.818538 0 0 0 0 0 302.075648 0 0 NA NA NA NA NA +VAR_1209 302.075648 302.0755727 302.0757752 196.47351 192.8181456 204.3917325 12 12 0 1818964.013 472156.1299 1068045.583 1261554.802 1164551.97 1158326.889 1232369.777 1231520.432 598011.4684 481599.5122 565311.7292 267459.3407 263574.4157 189611.0656 132209.4028 93722.17078 138824.6945 0 1181.575391 0 0 0 0 302.075648 0 0 NA NA NA NA NA +VAR_1210 302.1016788 302.1015918 302.101807 399.5835823 386.0659646 400.0677538 21 17 0 1281365.208 807827.6571 603744.762 901437.6435 894435.746 1149833.893 826540.2459 1484105.781 372203.1388 773670.2771 412078.9028 174781.3169 166837.9596 170279.8912 61428.92943 83791.16921 56978.04484 0 0 0 0 0 0 302.1016788 3.3 302.101 "BCX 4430" NA NA NA NA +VAR_1211 302.1203339 302.1202821 302.1204806 55.15842892 54.70864439 55.23675055 17 17 0 1248962.645 482752.55 781848.9608 818239.6517 874463.5133 895633.8042 881461.8957 812516.4842 356498.3925 412859.8301 418146.7273 191925.5969 197178.9811 188217.6839 75431.65033 82603.94752 60044.91456 0 0 0 0 0 0 302.1203339 0 0 NA NA NA NA NA +VAR_1212 302.1209637 302.1208306 302.1211837 385.8165686 385.3330777 399.5646179 17 14 0 515021.3968 177925.2489 110349.6064 191727.1533 208257.7819 214296.6951 203784.0379 200631.0186 99003.61527 98042.62401 107620.6499 48154.8564 49212.32479 56680.53832 30575.98648 27538.59458 34559.26823 0 0 0 0 0 0 302.1209637 0 0 NA NA NA NA NA +VAR_1213 302.1379855 302.1378319 302.1380748 490.6432386 489.5693612 491.5924262 9 9 0 135976.1712 133149.3111 90269.44804 94467.80661 121381.7973 129831.7601 124739.1841 108414.6326 38495.50802 58742.77356 55595.76708 16002.05217 8513.02753 8048.020526 6574.197203 1649.927484 3690.045225 0 0 2210.451856 0 1831.665857 0 302.1379855 0 302.138 augustine NA NA NA NA +VAR_1215 302.2141123 302.2139807 302.2145692 570.0570382 569.5135277 570.4498773 11 11 0 323939.1677 234578.5008 158018.9228 199791.0953 197559.2403 222601.0199 199328.63 209862.7408 95941.98821 98682.28172 108967.5636 33938.89118 41082.15688 39321.26167 15075.55762 12236.4083 14136.28713 0 0 0 0 0 2054.74285 302.2141123 0 302.214 11-CYANOUNDECYLTRIMETHOXYSILANE NA NA NA NA +VAR_1216 302.2319302 302.2317988 302.2320497 470.374505 470.1792223 470.8915985 15 14 0 1054645.163 900922.3848 688749.5006 929015.5951 882928.2081 906377.772 905078.7938 932878.5406 445430.4028 423558.6794 369746.5456 162189.9049 187546.6833 206066.3785 95330.59367 87788.99938 93719.68115 0 0 0 0 0 0 302.2319302 0 302.232 3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate NA NA NA NA +VAR_1220 302.968156 302.9680691 302.9682414 55.23675055 55.08436302 55.75338552 9 9 0 360849.9693 362442.4851 227407.9095 295495.6249 282281.6085 320327.5051 321445.5856 299225.6307 103207.9245 119487.4298 74737.74913 32815.73173 45389.00061 40301.77568 14122.26088 9839.251448 5442.787533 0 0 0 0 0 1976.407955 302.968156 3.3 302.969 Methidathion NA NA NA NA +VAR_1221 303.0572995 303.0572444 303.0574461 443.8386878 443.3869002 444.0583549 9 9 0 312338.8855 333717.5126 225977.7874 302288.803 320900.2923 322191.0085 299125.4619 291522.9827 170341.7707 167295.232 180522.2498 99496.39266 85602.82388 78109.30548 37321.77797 36772.09555 34244.98487 0 0 0 0 0 0 303.0572995 3.3 303.056 "Levamisole phosphate" NA NA NA NA +VAR_1222 303.078971 303.0785268 303.0791886 170.54567 167.111199 173.1550917 14 14 0 316766.0839 68573.45999 211963.4402 242395.6272 221741.5428 221035.822 220668.8131 207598.9315 92933.65317 95456.83117 86131.11589 42327.75801 34348.43203 31531.3418 19256.43776 14167.32974 10168.44745 0 0 0 0 0 0 303.078971 0 0 NA NA NA NA NA +VAR_1223 303.1444702 303.1444072 303.1445618 106.6215522 105.8966107 106.9095436 11 11 0 171843.1697 132616.121 95373.23378 123047.7321 125364.35 121125.4544 107121.1738 122741.5616 46903.14506 55007.61352 50263.92382 22796.11319 23090.19376 26859.47529 9282.663515 10195.61666 8477.096228 0 0 0 0 0 0 303.1444702 0 303.144 143114-02-7 NA NA NA NA +VAR_1225 303.9872216 303.9870241 303.9873296 70.35185736 69.7219683 70.64491052 17 17 0 130764.4266 143571.9529 112975.2772 116741.6335 129014.85 129560.1721 135453.8766 108564.1695 81598.37255 84189.0915 98845.84597 88069.01203 81334.20341 76825.09449 66997.37577 68768.01243 63907.33406 0 0 0 0 0 0 303.9872216 0 0 NA NA NA NA NA +VAR_1226 304.0726759 304.0726098 304.0727873 170.3897418 167.6718477 172.5978441 17 17 0 1098141.649 295499.8716 776054.1628 734992.302 726569.5171 694621.9617 710598.0945 693838.5794 347899.0663 347748.8993 316432.3351 145289.2178 158097.1955 144415.4492 64792.94813 66266.55565 60017.09083 1364.679358 0 0 0 0 0 304.0726759 0 0 NA NA NA NA NA +VAR_1227 304.1384172 304.1382048 304.1385414 52.46469304 40.06182793 52.99864751 20 17 3 1315185.188 1976298.679 2148732.361 1901961.976 1897454.844 1994289.486 1628402.63 1743516.553 1387217.594 1358382.994 1369920.446 887576.5723 851956.6933 903704.5065 508314.7199 495241.8893 484482.892 0 0 0 924113.1959 968477.8675 896518.7591 304.1384172 0 0 NA NA NA NA NA +VAR_1228 304.1499811 304.149557 304.1507406 241.34722 240.5833683 242.8582211 9 9 0 64460.93199 49985.8599 38817.77941 54591.9908 51802.7093 65205.14484 52550.25621 64271.93743 21105.86165 18505.08439 21588.72588 8366.795406 7136.702997 1955.658965 1752.29621 2402.141616 1275.618205 0 0 0 0 0 0 304.1499811 0 304.150 Nicotianamine NA NA NA NA +VAR_1229 304.1536581 304.1532928 304.1537423 387.0816541 386.8762775 387.4427821 15 15 0 906535.1626 850361.78 566242.8242 793122.966 791003.0559 778636.9302 775866.8478 783789.9144 357386.907 348195.676 348955.1977 158725.0051 182282.8809 183971.2072 90486.29949 102217.3814 82549.68855 0 1571.753385 0 3056.279505 0 0 304.1536581 0 304.154 scopolamine NA NA NA NA +VAR_1230 304.1747874 304.174678 304.1748445 268.1598767 267.7661829 268.7659548 9 9 0 155616.4933 155398.5825 124286.2176 138867.0219 151538.4354 150387.8613 138733.5167 133520.8038 69430.81301 70837.02402 70836.37996 36268.35894 33361.27216 26523.91965 12382.10272 13053.90253 18804.10083 2947.676543 0 0 0 0 1196.566921 304.1747874 0 0 NA NA NA NA NA +VAR_1231 304.211193 304.2110726 304.2114231 346.8441163 346.3952364 347.1980257 16 12 4 58794.48063 77022.33565 143729.2058 85047.48258 107338.809 95848.50159 100973.4454 90912.02148 58936.4772 62689.06286 81815.82607 48247.09855 48947.66499 45988.7069 41440.86579 38771.83401 46552.63435 39039.47203 41301.07437 48494.65334 27813.81981 30492.15494 25086.26629 304.211193 3.3 304.212 hydroxyoctanoylcarnitine NA NA NA NA +VAR_1232 304.2112039 304.2110524 304.2112632 374.9332791 374.7808611 375.174383 17 15 0 2049277.22 1653851.233 1298883.826 1770683.992 1733648.628 1610806.535 1697861.115 1653680.207 782672.5233 765027.5961 817848.3313 378501.8982 376305.8897 329681.1419 167167.8183 180848.3444 178815.5896 0 0 0 0 0 0 304.2112039 3.3 304.212 hydroxyoctanoylcarnitine NA NA NA NA +VAR_1233 304.2992402 304.2991438 304.2993743 649.7432957 649.406957 650.1710316 23 17 6 13871374.88 16427174.21 12917062.49 12739974.69 12858276.11 13133297.08 13041892.43 12604254.12 7756278.071 7539730.204 7682419.301 4816760.519 4861072.731 4671698.623 3563936.46 3430591.014 3353837.567 2834085.767 2840508.48 2696706.305 2791703.375 2853725.725 2877681.372 304.2992402 0 304.3 Benzododecinium NA NA NA NA +VAR_1234 305.0212895 305.0211036 305.0213927 254.6459604 254.4198714 254.9731768 17 17 0 759897.8515 674478.0659 601248.2616 666246.3111 708112.35 724686.3669 731584.2811 726543.8151 475860.1823 488138.6134 487554.4849 286402.8471 289334.8682 309802.1996 165303.2129 171564.3148 164456.6451 0 0 0 0 0 0 305.0212895 0 0 NA NA NA NA NA +VAR_1235 305.0849706 305.0848755 305.085053 101.0492803 100.3467386 101.6213977 14 14 0 232853.9141 211082.9139 145862.6654 210211.7341 216542.2365 202482.7543 198929.7491 189120.5856 99240.70274 95349.23601 109262.6481 44788.66876 42222.37778 44359.26051 17353.17775 20619.96466 18587.2144 1415.732397 1344.437017 0 0 0 0 305.0849706 0 0 NA NA NA NA NA +VAR_1239 305.2080584 305.2079706 305.208318 555.8360874 555.1671598 556.8902185 23 17 6 1826957.584 2163551.722 2082812.406 2026632.038 1978431.359 1996434.949 2036233.583 1962435.079 1609749.573 1566447.708 1533308.894 1313410.553 1313296.244 1364808.216 1252963.813 1357559.887 1272682.488 1127426.25 1180390.638 1146208.697 1182268.918 1125799.811 1143607.427 305.2080584 0 0 NA NA NA NA NA +VAR_1241 305.3025858 305.302484 305.3028258 649.6940811 649.4485535 650.1822884 23 17 6 3150587.759 3600315.348 2840347.777 2882391.089 2742318.017 2893636.68 2732652.412 2699729.817 1665062.961 1633134.668 1555962.029 1041557.099 981905.1162 1005825.44 708933.754 689132.7935 690395.9703 565325.4896 553562.6563 500514.8213 564590.3204 537592.0775 596171.341 305.3025858 0 0 NA NA NA NA NA +VAR_1242 305.9698323 305.9697351 305.9698946 81.11843569 78.65769425 82.33586262 11 11 0 109300.2576 82972.43905 112907.0805 112476.1161 119025.2152 108542.0011 99277.33276 96470.48465 112685.7082 95192.45267 110482.1903 52353.85894 71766.45445 62298.6408 32216.28057 26170.69259 28788.89389 0 0 0 1026.155356 0 0 305.9698323 0 0 NA NA NA NA NA +VAR_1243 306.101256 306.1011794 306.1015542 92.23461895 91.90103048 92.44900263 10 10 0 374003.6309 87258.86183 0 135225.9004 127081.6266 163001.9885 144013.3917 155507.621 55933.26493 58944.11803 45775.22084 22439.12699 14090.50706 22570.36006 3342.454447 4571.006091 2742.015108 0 0 0 0 0 0 306.101256 0 306.10 Ascorbigen NA NA NA NA +VAR_1244 306.1540455 306.1539678 306.1542099 66.00501884 65.54885824 66.58199251 9 9 0 116591.6609 98168.76341 74558.34749 86627.52743 90317.37018 91126.21913 74758.32338 72243.81282 46646.95473 46088.5981 46064.23018 12785.83724 10784.87947 19599.32668 1615.810264 4770.587704 0 0 0 0 0 0 0 306.1540455 0 0 NA NA NA NA NA +VAR_1245 306.2114503 306.2111906 306.2115637 555.7949463 553.718357 557.5998472 25 17 6 263175.0479 366694.7003 338585.8455 301774.433 321076.1026 298546.3041 326186.2954 297709.9436 152090.7596 225468.9381 237689.7788 195441.4096 214610.152 204936.427 179419.7314 178827.6143 187241.7425 193901.2601 172381.7927 159377.1565 168465.7809 156999.7368 161626.4094 306.2114503 0 0 NA NA NA NA NA +VAR_1246 306.305976 306.3057974 306.3063924 649.7186884 649.249501 650.1710316 18 17 1 262233.6447 321009.6886 253657.4602 249743.4004 236951.0436 238431.8381 266767.2727 237447.1477 144708.9659 126894.9139 116836.6938 69062.00021 74044.53381 69364.63807 49152.00656 54505.26223 62371.32898 49248.04787 41780.09911 21069.32705 41760.0386 32621.0358 40899.24723 306.305976 0 0 NA NA NA NA NA +VAR_1247 306.8510575 306.8509624 306.8511824 59.55705547 55.71370625 61.67218147 15 15 0 633086.2518 525324.5905 908082.8553 665357.9946 759825.1059 654222.4791 802079.4115 754102.819 456845.1377 439449.0634 509177.1321 192105.2311 180369.6974 193142.6308 45923.27566 44161.77983 42364.79053 0 1354.343424 0 0 5546.268641 0 306.8510575 3.3 306.852 "SODIUM TRIMETAPHOSPHATE" NA NA NA NA +VAR_1248 307.0215606 307.0208613 307.0218385 254.790279 254.0811791 255.1509948 12 12 0 124506.3637 127862.5347 92420.83007 87066.27224 82078.96652 133451.5342 111913.3206 114025.2711 74736.75682 72876.24758 57155.50717 39981.88129 39967.96311 41173.57471 26490.11951 23094.58881 37972.89523 0 0 0 0 0 0 307.0215606 0 0 NA NA NA NA NA +VAR_1250 307.0521926 307.0521436 307.0522622 499.8148547 499.6353448 500.0462622 9 9 0 237709.7206 360959.6468 292127.7561 269614.935 294925.7539 295894.2024 308526.8735 289654.423 134845.5943 153685.7434 148542.03 82287.41114 61373.96712 72024.3917 32632.02714 27366.82353 28998.45257 0 0 0 0 0 0 307.0521926 0 0 NA NA NA NA NA +VAR_1254 308.0846131 308.0845281 308.0847705 118.0914017 115.7865699 118.6050788 10 10 0 80715.15031 97154.91941 48462.66053 80435.80727 67418.87459 88385.70978 74622.61132 65498.42955 33255.72732 29599.51101 29279.35674 11688.61068 15000.01204 23663.10354 8942.439097 2340.875226 2778.209589 0 0 0 1192.947953 0 0 308.0846131 0 0 NA NA NA NA NA +VAR_1255 308.1250617 308.1249472 308.1251595 576.0530966 574.2947088 576.2851206 15 15 0 2903801.174 2589212.061 1960684.119 2356096.696 2302943.921 2437403.517 2374177.64 2287847.046 1023005.766 1001615.262 1065422.511 431531.1203 452186.2712 426221.1357 168505.6577 160859.4517 170599.3951 0 0 0 0 0 0 308.1250617 0 0 NA NA NA NA NA +VAR_1260 309.08151 309.0813738 309.0815753 304.2963996 303.9137969 304.5471034 15 15 0 805261.6079 679089.191 567224.7572 686090.9177 691052.8191 674217.7713 648646.3885 671411.1254 337724.1911 318837.5677 347145.018 164789.1863 169496.8286 162848.4361 76470.76655 69142.64713 75904.56246 0 0 0 0 0 0 309.08151 3.2 309.081 monoacetyldiglyceride NA NA NA NA +VAR_1261 309.1284061 309.1281903 309.1289844 575.2361352 573.9197037 576.0725614 12 11 0 453184.5302 434345.4507 319005.31 366889.044 390310.2406 283890.9249 347031.3993 335667.7526 170964.9658 159510.0586 164983.9345 59344.97419 67952.27467 62679.00083 16794.09237 13086.24673 17766.42557 1942.952275 0 2479.673178 3079.356914 0 0 309.1284061 3.2 309.129 "Tn Antigen" NA NA NA NA +VAR_1264 309.226514 309.2264173 309.2266152 398.4267263 398.0768247 398.7701809 23 17 6 203524.0496 227336.495 219292.2941 246066.0216 217616.2104 249198.8886 225294.327 241966.9704 196195.8982 187616.3041 204980.3713 156586.8787 160119.7917 175346.1028 152406.1978 158084.5967 146470.962 134059.5621 146559.1407 137233.2208 125787.7481 146086.8939 130498.6853 309.226514 3.2 309.228 15545-97-8 NA NA NA NA +VAR_1265 309.2376787 309.2372787 309.2377874 343.0373494 342.687856 343.2902535 9 9 0 293941.1625 182945.7927 488839.3679 270330.8465 272356.3287 306557.7585 258615.7304 287738.4968 136664.2131 130211.3056 115646.952 53869.07116 48187.27368 63767.86297 17033.08961 29424.30741 23169.49109 0 0 0 0 0 0 309.2376787 0 0 NA NA NA NA NA +VAR_1268 310.1278532 310.127645 310.1279833 119.4812533 117.4621257 120.3415967 16 15 0 1547846.5 502731.2487 798318.5299 927528.5817 937865.0246 918720.119 935808.8522 929971.9105 413405.8988 436221.1486 392800.4168 206852.7808 200700.9947 188639.3064 75896.27725 82564.20962 78214.12934 0 0 1127.27195 0 0 0 310.1278532 0 310.128 "4-NITRO-3-(OCTANOYLOXY)BENZOIC ACID" NA NA NA NA +VAR_1269 310.2005226 310.200395 310.2008384 453.808004 453.6472937 454.0141435 17 17 0 4587382.888 5071074.028 3920532.897 2887756.469 2886399.996 4589507.007 4573083.069 2882243.357 2194173.069 2278810.117 2191779.479 732185.2514 768252.7806 1119366.317 499992.1827 339373.7357 561724.6633 8539.704274 3466.00296 4439.408213 3602.355606 0 4426.944981 310.2005226 0 310.201 Metipranolol NA NA NA NA +VAR_1270 310.2006165 310.2005358 310.2007268 438.4926779 438.3591509 438.9022497 15 15 0 1571824.63 1883314.044 1387853.319 1622095.81 1610775.654 1609348.814 1608405.331 1629884.999 778148.0352 808000.7439 770748.7908 405463.5274 384646.0496 383569.8149 187326.2121 184745.6192 188418.8002 1761.862042 0 1442.348329 1754.817855 0 0 310.2006165 0 310.201 Metipranolol NA NA NA NA +VAR_1272 310.9276177 310.9275108 310.9277424 342.3807045 341.8849063 342.5281833 10 10 0 64382.83116 59627.22795 64363.42081 66157.13892 58794.47859 67160.18124 54550.58437 58749.59048 46798.84467 46388.45978 51886.22138 35370.12172 26621.75004 33903.38168 16769.04646 22796.3254 15957.87645 5259.211422 0 0 0 0 0 310.9276177 0 0 NA NA NA NA NA +VAR_1273 311.0083243 311.0081884 311.0084678 278.6830306 277.9579676 279.3176383 17 17 0 137222.3218 129422.2328 50541.3577 123824.195 116277.6189 99399.48362 112681.3387 128468.1305 80609.46079 84688.10923 77850.79625 53225.68184 58608.32452 52420.61686 34368.06368 26666.30766 23281.93191 0 0 0 0 1291.016903 0 311.0083243 0 0 NA NA NA NA NA +VAR_1274 311.0308967 311.0306936 311.0309879 254.9284195 254.5179628 256.2302156 13 13 0 97186.53768 108757.6074 119672.1095 164355.4725 146391.2298 125477.3302 140437.0013 126978.1882 106250.3159 103103.7504 114747.9998 79787.508 81418.21924 91630.43929 51462.32221 46346.38032 61036.40289 0 0 0 0 0 0 311.0308967 0 311.031 "Ritipenem sodium salt" NA NA NA NA +VAR_1275 311.1231 311.1229936 311.1232423 143.7150053 141.3981389 145.8136032 17 17 0 505694.4358 453508.9381 373549.3429 449352.628 471835.326 464975.0457 429200.3164 443407.605 200813.0241 210870.956 208291.9909 90407.9357 107300.5839 97600.21822 47757.88312 43606.6951 43406.28155 0 0 0 0 0 0 311.1231 0 311.123 "phenylalanine glutamate" NA NA NA NA +VAR_1277 311.1311899 311.1311119 311.1312486 119.4297897 118.8802597 120.3036625 11 11 0 210841.3465 54310.32175 119607.7516 129287.9097 115708.2854 122272.3568 136574.0568 137600.0231 58522.11488 44870.78514 56845.33155 23999.60355 22677.2343 13655.45475 7849.945981 6795.035272 3115.492144 0 0 0 0 0 0 311.1311899 0 311.13 Cl-amidine NA NA NA NA +VAR_1279 311.2039281 311.2037006 311.2040169 438.5440731 438.3079072 438.9807741 11 11 0 233638.6373 303921.5431 223124.2015 274992.4153 253710.8912 237504.346 248651.5526 269862.7724 121556.8715 124184.3724 129423.3856 57419.88926 53080.97851 59499.55553 20566.53842 26114.94261 30441.69436 0 0 0 0 0 1492.505055 311.2039281 0 0 NA NA NA NA NA +VAR_1280 311.203985 311.2038202 311.2042204 453.8707937 453.7013311 454.2663059 15 15 0 506260.1508 846500.29 380794.2936 486183.1798 729436.223 730280.3019 749864.946 489044.8565 326776.9298 215103.3433 341661.1807 157683.1953 140827.9818 89825.60867 52721.88053 44057.3458 75168.59518 0 0 0 0 0 1492.083921 311.203985 0 0 NA NA NA NA NA +VAR_1284 312.1158639 312.1157165 312.1159407 374.8000952 374.4812892 374.9901033 17 17 0 1708594.429 1473771.783 1044891.955 1421210.84 1430915.925 1393940.049 1451131.561 1430299.287 634534.3133 629690.8736 681598.7532 273262.542 317970.1793 291621.3195 137744.0428 146294.0616 145925.495 0 0 0 0 0 0 312.1158639 0 0 NA NA NA NA NA +VAR_1285 312.1199516 312.1198263 312.1200382 336.9961711 336.6278317 337.191495 17 17 0 3661390.889 3092613.028 2328571.263 2956048.846 3097845.783 2934254.753 2817312.634 2878050.962 1192675.124 1259823.73 1236096.274 526981.7686 516747.0552 528391.4619 241434.6146 261763.2696 252160.7302 0 1308.015063 0 1102.748851 0 0 312.1199516 3.2 312.119 CHEMBL379849 NA NA NA NA +VAR_1286 312.1264437 312.1263362 312.1265048 143.6286283 142.9529401 145.255343 11 11 0 69279.21936 56502.28334 46085.48157 58529.06238 63505.59258 60298.47455 52965.1104 54564.00153 26994.15295 24810.69262 22371.36791 11858.78243 4413.770681 4340.803437 1161.456893 815.5065379 2463.146058 0 0 0 0 0 0 312.1264437 0 0 NA NA NA NA NA +VAR_1288 312.129514 312.1294735 312.1296149 161.8189806 161.3366692 162.5642119 9 9 0 94524.71701 76665.51622 62748.71166 68639.88994 74555.89733 82910.48045 70071.76122 80177.96104 30011.35276 26439.62519 30136.34024 10221.83349 14255.42152 13340.36634 1831.908588 0 1147.482684 0 0 0 0 0 0 312.129514 0 312.130 N,N-Dimethylguanosine NA NA NA NA +VAR_1289 312.1587114 312.1585894 312.1588166 616.2941231 616.1957531 616.6609229 14 11 0 622375.8566 821363.8645 578942.9483 544567.0087 578169.3851 608145.4758 590733.0787 592767.4433 233719.2057 239205.5851 272275.2309 81444.78758 108785.624 72380.20095 23573.65668 30968.57935 28339.45066 2168.191372 0 0 0 0 2460.294064 312.1587114 0 312.159 THEBAINE NA NA NA NA +VAR_1291 312.2162606 312.216144 312.216349 435.2670515 435.0883347 435.6690313 10 10 0 338901.069 287865.6009 240126.2983 273223.4496 271329.6048 278220.1433 285297.7077 253664.9164 126534.4517 134454.9525 137449.9407 62622.59226 56281.95696 72927.37664 23252.52858 45733.37987 27163.7111 0 0 0 0 1488.762484 1537.405159 312.2162606 3.2 312.217 NA NA NA NA NA +VAR_1292 312.2162693 312.2161534 312.2163713 469.8827929 465.8968458 474.6129706 15 15 0 1199866.526 1104388.567 829136.1809 550287.7078 1061234.096 1036429.19 1076001.731 1044471.802 507127.3916 514693.1972 461343.1256 126854.3291 106255.1353 197639.4237 95892.4161 113182.0806 95080.74032 0 3164.800318 1593.800455 1498.928202 3889.46178 2131.730829 312.2162693 3.2 312.217 NA NA NA NA NA +VAR_1294 312.7816484 312.7815643 312.7817894 47.68565016 47.14467116 48.22830779 14 14 0 2715083.599 2790163.097 2033417.139 2394238.335 2479445.674 2534439.639 2441216.363 2308079.725 1605697.107 1630723.724 1569856.364 1022788.898 996049.9713 949062.8551 566531.2892 585826.1468 554586.4326 0 0 0 0 0 0 312.7816484 0 0 NA NA NA NA NA +VAR_1296 313.1191224 313.1184632 313.1195845 374.7808611 374.0665902 375.4355444 15 15 0 278640.7078 234760.0492 168336.7586 232868.934 204689.0111 243061.9698 226804.6061 220763.4156 106339.5849 106825.0807 93992.26362 56198.20973 51085.57771 48338.9692 20917.99024 22765.7227 19852.02014 0 0 0 0 0 0 313.1191224 0 313.12 SM-8849 NA NA NA NA +VAR_1298 313.1232561 313.12231 313.1234013 336.9947203 336.6278317 337.191495 12 12 0 554928.8046 519876.5369 358492.6067 484795.3853 463481.565 439758.2852 458981.7122 439304.3037 168419.616 190014.0919 194665.868 68888.18947 71719.027 79214.96195 31644.31499 41058.25854 32115.05285 0 0 0 0 0 0 313.1232561 0 313.123 64285-73-0 NA NA NA NA +VAR_1299 313.1539686 313.1539085 313.1541461 364.5217546 364.1573136 364.8813111 12 12 0 460567.3803 397079.5046 328702.5625 402837.9619 419344.3173 386060.0974 385400.679 401385.1152 191458.2717 183594.406 179270.3412 94230.63903 83913.70902 95095.2818 46365.59931 42482.65804 39056.84946 1403.787424 0 0 0 0 0 313.1539686 0 313.154 N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine NA NA NA NA +VAR_1301 313.2730276 313.2729523 313.2732576 801.4300402 801.1229161 801.9672252 16 16 0 1494094.997 1068787.578 1002025.589 719301.5099 872667.9962 848168.4566 593431.9538 706380.5303 600201.5167 894780.5376 768515.4776 424772.611 368842.8606 460300.0156 137206.9721 170681.3091 127313.7633 2801.431574 0 4067.089921 3117.991871 2792.775086 0 313.2730276 0 313.273 "3-oxopristanic acid" NA NA NA NA +VAR_1302 313.3651652 313.3650094 313.3653391 752.7695828 751.6445111 754.6011337 10 9 1 89454.48479 99440.03155 114950.2259 78016.55499 88776.2153 98275.93388 94013.72562 68322.87605 80401.38633 79790.03741 78527.55823 61737.78063 65764.35396 61410.68302 63575.10388 72269.36989 46543.08819 68468.34191 54630.43942 81471.34731 36379.25551 57038.34447 70123.69051 313.3651652 0 0 NA NA NA NA NA +VAR_1304 314.2318741 314.231817 314.2320318 510.1529947 509.890083 510.4261032 14 13 0 2925811.675 2550956.768 1815426.252 2445101.115 2423538.165 2460327.082 2362592.035 2522379.707 1232783.124 1226970.791 1179790.387 585903.6257 615652.162 554127.8634 265894.1038 252496.9056 269578.1922 0 0 0 2583.838417 0 0 314.2318741 0 314.232 "CIS-4-DECENOYL CARNITINE" NA NA NA NA +VAR_1305 314.2319438 314.2318172 314.2320711 498.2378912 497.7896814 498.3978883 18 17 0 8647629.424 7797062.934 5870578.285 7531386.884 7476771.942 7588479.297 7498592.761 7386668.539 3550365.944 3584696.752 3687918.184 1774464.054 1834618.996 1792095.878 870996.4069 872939.5095 836645.1688 2101.88644 0 0 0 0 0 314.2319438 0 314.232 "CIS-4-DECENOYL CARNITINE" NA NA NA NA +VAR_1308 314.7787098 314.7785761 314.7788298 47.68133945 47.19885043 48.23242493 17 17 0 4371499.637 4724413.443 3465413.396 4179463.917 4327389.322 4242709.856 4092286.462 3992064.927 2622014.497 2629495.774 2705155.643 1706838.245 1504992.843 1576082.344 965452.7186 1050655.789 1100518.389 0 0 0 0 0 0 314.7787098 0 0 NA NA NA NA NA +VAR_1310 315.0792018 315.0791051 315.0793346 52.54144982 51.93885706 55.46191454 17 17 0 4979506.84 4460787.397 3528412.069 3576377.524 3861626.544 4274470.452 3925395.036 3972618.948 2211350.287 2195994.914 2206675.309 999349.3557 1038124.389 1043800.033 395976.9197 369777.0179 377006.2557 0 0 0 0 0 0 315.0792018 0 315.08 Cheladrate NA NA NA NA +VAR_1311 315.1332167 315.1331554 315.1335104 284.8440593 284.4087259 285.2909978 15 15 0 217508.2033 201255.7923 507691.7071 356669.5627 347621.0473 353086.4947 355343.3154 360656.2542 153447.9161 169656.8549 187650.2056 58155.39737 75162.95664 72245.10661 21753.56349 28192.78004 34278.79609 0 0 1233.005672 1967.698274 0 0 315.1332167 3.2 315.134 DMCM NA NA NA NA +VAR_1312 315.1332272 315.133181 315.1334882 430.2950332 416.1476451 430.7709323 11 11 0 182933.4514 234917.6136 85114.3847 280799.2194 175168.1341 173167.6496 187409.9515 168670.9111 91042.08646 79767.24984 79570.13078 62898.74386 59200.07392 65806.97899 19228.46443 20634.69451 20899.84592 1589.737436 0 0 1681.156914 0 0 315.1332272 3.2 315.134 DMCM NA NA NA NA +VAR_1313 315.1332416 315.1331447 315.1333892 481.364451 480.7175848 482.3097944 11 11 0 403550.8631 197791.0502 97406.98439 192103.17 191704.5528 201326.5285 197240.74 176912.5463 94721.02455 90553.88446 101028.6774 44104.54098 60281.06025 36883.82342 14864.5512 19948.07793 8979.789254 0 0 0 0 0 0 315.1332416 3.2 315.134 DMCM NA NA NA NA +VAR_1315 315.1478659 315.1477527 315.1480364 233.3672754 231.233224 234.3529488 13 13 0 122620.0784 90038.4794 71341.18505 93000.11329 102318.5105 85359.19659 91790.13794 88726.30069 48095.25489 48351.97349 45195.09919 16913.86255 21790.994 25404.48011 4033.16975 6839.834078 7920.274055 0 0 0 0 0 0 315.1478659 0 315.148 UNII-884KT10YB7 NA NA NA NA +VAR_1318 315.2352582 315.2351141 315.2353972 498.1501475 497.6870836 498.3661622 17 17 0 1433455.901 1310528.471 968904.7979 1705943.07 1306849.791 1337248.011 1274008.662 1303531.051 596630.0983 629162.612 607559.8232 267080.3147 292716.4893 327539.5698 122984.1466 123740.9463 146685.2413 1618.74679 0 0 0 0 0 315.2352582 0 0 NA NA NA NA NA +VAR_1321 316.0825357 316.0822443 316.0826865 52.46328034 50.85378305 54.22022065 11 11 0 448465.6724 425884.98 338456.3646 305611.3688 274293.2887 285473.1828 301073.9753 332904.9683 208430.4274 225393.3441 196281.1005 63322.35089 83778.81876 76269.39115 30153.41535 20027.35039 10486.37301 0 0 0 0 0 0 316.0825357 3.2 316.082 "Carboxy-ptio, potassium salt" NA NA NA NA +VAR_1322 316.0912218 316.0911336 316.0913109 279.4918353 278.9049277 280.1709897 9 9 0 79321.8039 47058.89064 73188.0993 81964.14358 71745.02692 53058.32007 72995.36029 74246.17053 26390.76258 28529.40987 34093.78491 7292.204342 5030.486028 12923.5068 0 3001.949714 7286.348445 0 0 0 0 0 0 316.0912218 3.2 316.092 chlorprothixene NA NA NA NA +VAR_1323 316.1359388 316.135844 316.1360721 77.40478588 76.88791171 77.80660006 14 14 0 1170913.254 383051.1872 483233.7085 712815.4495 693134.8794 673127.3502 678853.7739 705191.0228 239544.4023 268475.5436 287626.6641 119254.8613 101617.1464 126700.2151 39787.7418 27722.88309 33886.08805 0 1238.282323 0 0 0 0 316.1359388 0 316.136 Neosaxitoxin NA NA NA NA +VAR_1324 316.1747234 316.174679 316.1747793 286.9790563 286.5512952 287.3848322 10 10 0 210820.5725 196057.714 149252.5432 188777.5592 199250.6303 192922.418 181735.0414 112399.6644 84255.47841 87185.13888 47843.54845 28550.69347 43321.9137 39011.22807 11883.06506 12085.87039 13965.5518 1194.126333 0 0 1463.989068 0 0 316.1747234 0 316.175 "Indicine N-oxide" NA NA NA NA +VAR_1325 316.2375249 316.2372153 316.2380999 498.1643381 497.8162772 498.3247361 10 10 0 111848.0078 142201.4458 58382.76952 124529.9336 97471.06304 86569.65108 84033.16513 98024.00339 40393.25617 42094.09535 48179.64083 15286.51634 20906.385 11728.5627 1177.291851 7961.24612 2025.077107 0 0 0 0 0 0 316.2375249 0 316.238 PAMAQUINE NA NA NA NA +VAR_1326 316.2475658 316.247417 316.2476746 527.5590117 527.3477131 527.9055663 17 17 0 12897999.57 10492121.47 8218577.187 10738458.35 10331369.58 10189463.58 10989437.45 10015522.86 5167356.952 5231382.864 5222004.477 2623731.209 2669618.283 2520019.548 1202518.487 1222944.12 1222269.892 0 4107.43918 3839.482689 2200.718356 2220.202737 0 316.2475658 0 316.248 O-decanoyl-R-carnitine NA NA NA NA +VAR_1330 316.7757317 316.7756012 316.7758588 47.63794462 47.14467116 48.22830779 17 17 0 2679262.939 2606218.612 2129867.308 2599314.719 2543929.91 2595887.93 2626805.486 2628298.055 1661428.505 1687069.016 1902427.497 994711.5146 1165846.923 1068825.219 611411.8252 717917.0624 650572.9646 0 0 0 0 0 0 316.7757317 0 0 NA NA NA NA NA +VAR_1333 317.1151 317.1150361 317.1151716 82.86812976 82.33586262 83.05172496 13 12 0 464584.8959 424207.3378 322610.1667 476201.1106 403265.3185 397147.3455 395829.7199 420604.5923 161700.7248 182844.3021 187104.9538 105917.3146 82804.13781 91332.06544 37801.90209 23452.54736 40126.27792 0 2261.444908 0 0 0 0 317.1151 3.2 317.116 NNGH NA NA NA NA +VAR_1335 317.1352385 317.1350777 317.135373 568.2930043 567.8851418 568.4945253 10 9 1 123114.5873 144473.3344 135707.7536 139037.1723 169611.3004 159059.1954 148276.5829 152575.0104 114455.4303 105493.7174 100936.0951 77290.21207 94689.15306 90488.9687 73920.72693 84509.17862 72625.49867 66141.45146 75230.97257 70720.06931 66672.58189 59572.95837 56708.89258 317.1352385 0 0 NA NA NA NA NA +VAR_1336 317.1483817 317.1480138 317.1488968 291.9070128 291.0645291 292.5786574 9 9 0 95849.28344 71018.09628 77459.14092 83243.32516 74562.99784 86072.3594 75639.03215 72905.79515 26034.82269 23003.5472 36931.66203 9943.269477 11795.16298 10910.23976 2802.503752 7134.688005 5938.951242 0 0 1189.80253 0 0 0 317.1483817 3.2 317.149 CHEMBL45899 NA NA NA NA +VAR_1338 317.2508623 317.2497338 317.2510082 527.5836724 527.3231613 527.9857839 18 17 0 2240259.533 1925379.32 1443646.483 1845974.852 1850385.765 1901811.103 1947900.656 1858902.366 910541.8276 922834.7463 884048.3307 396181.112 430000.4326 403126.4055 183860.3557 201862.2459 202880.0652 0 0 0 0 0 0 317.2508623 0 317.25 20-Hydroxypregn-4-en-3-one NA NA NA NA +VAR_1339 318.1903979 318.190307 318.1904786 315.5133357 315.327285 315.9323792 12 12 0 339742.234 291895.5664 223135.7939 297281.4132 297476.7147 311926.5233 260388.1903 291920.3971 136946.7957 124854.2437 133682.6702 67440.85645 64492.83085 60431.78342 31560.41215 33987.5584 28034.1641 0 0 0 0 0 0 318.1903979 0 0 NA NA NA NA NA +VAR_1341 318.2531219 318.2526723 318.2537355 527.6223968 527.4394666 528.1735593 12 12 0 202532.7102 182893.3456 137729.6161 194493.4753 121754.1737 161923.5213 184025.1524 170234.1214 72625.56419 88388.08706 74728.22415 25341.41138 41703.76837 32202.00512 10466.23699 9468.763143 11325.78431 1890.71563 0 0 0 0 0 318.2531219 3.1 318.252 Suxethonium NA NA NA NA +VAR_1342 318.2996155 318.2995052 318.2997374 621.1923793 619.930121 621.823088 16 15 1 66625.86871 409086.288 120501.1651 202623.7507 198584.6169 211521.7835 211965.0502 219327.2429 90145.1175 88920.21958 114841.3872 87444.07209 76036.1538 77389.1369 54299.05366 46482.95315 50927.85158 44806.1438 42765.5281 28140.89325 21225.21665 37495.17866 45265.97027 318.2996155 0 318.300 phytosphingosine NA NA NA NA +VAR_1343 318.7727246 318.7726372 318.77283 48.13158389 47.28678242 48.23975206 12 12 0 810617.5767 812186.2154 646024.5825 818732.223 787846.4313 762554.6183 770798.9465 814625.1472 454703.6582 499875.3892 507660.6814 368581.1362 245137.0097 289094.0721 142044.5631 169362.4202 180890.8167 0 0 0 0 0 1637.286771 318.7727246 0 0 NA NA NA NA NA +VAR_1345 319.1155035 319.1153953 319.1158526 82.8633403 82.32495821 83.31740153 10 10 0 150415.8029 124177.2786 99188.20207 109501.4253 89759.65054 124217.2375 116302.4741 118904.3413 82350.79636 90252.34141 76441.93168 48469.30016 43471.01824 49490.54421 24884.04091 16829.09714 20588.21557 0 0 1301.692257 1121.705756 0 0 319.1155035 0 0 NA NA NA NA NA +VAR_1346 319.1393611 319.139291 319.1395691 160.3001262 159.7380638 161.2161659 10 10 0 71170.32626 62498.30041 56798.8801 59620.58743 62019.02643 69028.78662 60253.30706 57647.33804 26022.84186 19235.05846 37287.8137 8441.499957 9209.435163 11632.72619 3321.619783 1394.765593 2538.229088 1059.914944 0 0 0 0 0 319.1393611 3.1 319.140 His-Tyr NA NA NA NA +VAR_1347 319.1645203 319.1644178 319.1646418 350.5136636 350.2168977 350.8310354 14 14 0 668277.6511 608990.7365 493274.2408 584729.6631 591691.0715 554391.5461 561321.0475 598893.0875 277541.7765 276289.2312 269312.939 129940.4828 110758.5397 129124.3757 57723.76957 59229.40584 63275.78694 0 0 0 0 0 0 319.1645203 0 319.165 Noopept NA NA NA NA +VAR_1360 322.2709286 322.2707919 322.2710689 647.903891 647.4559952 648.1613002 18 12 6 217438.9844 134195.2594 185137.6723 161957.3237 155405.3037 193402.831 199458.2208 168294.5689 121148.712 111260.2481 119721.2257 78707.3649 83038.20231 88831.06172 82198.53917 86326.12211 94595.97102 92544.60247 75915.23185 91328.41309 70317.96975 87415.22369 78720.50189 322.2709286 0 0 NA NA NA NA NA +VAR_1367 323.1821843 323.1820586 323.1824119 566.1458577 562.3799186 575.8353405 29 17 6 982364.4263 814828.5788 973471.1652 629152.9276 629153.7361 819217.9411 903473.0548 880486.9609 598996.724 358633.6341 599509.0069 446898.4119 474804.5663 482980.4561 474999.528 340413.6301 437990.4981 462773.8336 304578.6296 514437.409 427438.1012 505127.9462 337540.1324 323.1821843 0 323.182 Dioxadet NA NA NA NA +VAR_1368 324.0007998 323.9982832 324.0009421 52.86095304 47.2739256 54.14668298 18 17 1 741417.6579 652464.1499 571369.9951 545090.2927 647289.6272 660614.3054 708286.4041 658835.0333 525120.1042 560379.0834 544846.2295 441666.3812 403829.1561 429585.6878 217061.4251 233186.6828 201283.1654 1476.033673 0 0 75637.11371 65290.48451 62467.93313 324.0007998 0 324.001 "CGP 37157" NA NA NA NA +VAR_1369 324.1022071 324.1021505 324.1022607 54.68138964 54.54602554 55.17429799 10 10 0 311820.79 150378.161 215671.3096 237719.8902 277143.8367 229628.384 278084.5612 216913.4775 128525.6595 118431.9395 112808.3338 42330.64979 34669.37989 46330.68677 11235.00701 16253.86595 19507.59537 0 0 0 0 0 0 324.1022071 3.1 324.103 "creatine citrate" NA NA NA NA +VAR_1373 324.1369523 324.1367864 324.137093 266.5473471 266.1149883 267.2409715 20 17 3 11176815.36 11762760.27 10743613.76 11459545.52 11283425.37 11209051.31 11342859.88 11259385.64 2840705.922 5457305.288 5433641.738 2655009.007 2724901.473 2677977.272 1280213.713 1308626.561 1327283.339 0 0 0 6432304.174 6543498.308 6343094.087 324.1369523 3.1 324.136 "Ritodrine hydrochloride" NA NA NA NA +VAR_1380 325.1703469 325.1702298 325.170522 451.5669044 450.9912786 451.8164864 13 13 0 402305.9064 428709.7337 279226.4932 375389.0693 360373.3264 367712.3428 381742.4312 360769.7958 177629.0515 184086.3191 166452.2419 91820.71673 94291.23823 83315.36781 44303.51984 38200.92869 44088.03199 0 0 0 4166.389606 9506.093388 2672.841471 325.1703469 0 325.17 "HS 37" NA NA NA NA +VAR_1382 326.1226889 326.1223964 326.1228386 66.03165651 65.29617701 66.59389918 16 16 0 1100639.532 412255.7354 646259.8069 714503.2074 719978.8918 670172.9283 711128.7363 682081.8685 367440.2213 394169.2631 387993.9009 190928.167 208715.4464 198966.6607 93493.6596 80744.26639 92311.23761 0 0 1267.349884 1080.772226 0 0 326.1226889 0 0 NA NA NA NA NA +VAR_1387 326.2318752 326.2317918 326.2322355 391.8870788 391.263682 392.3318859 18 15 3 170431.5828 158002.0026 196769.8782 182806.4921 173013.6237 184078.0785 135055.4996 170503.3145 137051.8679 126862.9447 143139.0331 100509.4426 112393.6219 127288.7223 101384.3386 131197.7003 99404.51684 96180.10827 90026.76119 93435.14117 102763.4107 104494.443 83696.80523 326.2318752 0 326.232 "nitrolinoleic acid" NA NA NA NA +VAR_1388 326.3773927 326.3773068 326.3775358 722.0925033 721.6950051 722.5692553 23 17 6 8086329.898 6130922.336 5585581.29 6618035.759 6327091.59 6785281.198 6434490.43 6883369.816 4965717.467 5223711.085 5120178.166 4406083.874 4384238.003 4489268.323 4152496.098 4034809.194 3883352.993 4261931.326 4150959.818 3600384.914 3599904.461 3669739.886 4073402.698 326.3773927 6.1 326.379 Didecyldimethylammonium NA NA NA NA +VAR_1389 327.0031507 327.002991 327.0035127 255.0679666 254.59086 255.6299587 17 17 0 266743.102 235359.4842 204078.7274 241189.0468 229807.9319 243064.4598 247615.2233 284178.8635 231322.9079 215783.1513 201993.2195 159182.8739 162396.9171 150669.7346 105776.2226 105055.2881 101708.5881 0 0 1134.500403 0 0 0 327.0031507 0 0 NA NA NA NA NA +VAR_1390 327.0073989 327.0072343 327.0075046 570.8983661 570.134541 571.3319695 23 17 6 184981.2783 232783.084 213946.7227 217384.0732 199725.066 205208.1502 244671.9494 188248.7688 180673.188 159123.0632 149635.2072 114697.1858 139862.2673 158927.4747 137087.3135 94718.41263 121158.2088 98906.0238 91174.72839 92016.24895 86976.95232 121231.1336 110978.9469 327.0073989 3.1 327.008 "Tris(2-chloropropyl) phosphate" NA NA NA NA +VAR_1394 327.2006326 327.2005273 327.2007434 297.1534209 296.4524858 297.6884321 23 17 6 1448213.084 1930977.185 1418159.695 1847135.706 1887970.4 1773415.78 1805016.392 1819824.396 1157732.472 1198183.771 1182389.762 877375.6655 933164.3795 929845.9626 744724.4341 731557.9626 727014.4144 644956.8895 599676.1042 591040.442 573168.6908 584593.3146 615049.458 327.2006326 0 327.201 "Heptaethylene glycol" NA NA NA NA +VAR_1396 327.3807768 327.3804606 327.381303 722.0104913 721.5797483 722.3264883 23 17 6 1698520.002 1347348.135 1205634.251 1353689.638 1393880.026 1406180.33 1405744.5 1429299.167 1061472.241 1102665.264 1143871.838 902001.3159 908309.5661 942640.9393 882745.0373 848551.58 834157.6685 919936.6329 876598.6194 749981.0665 721340.783 731593.2378 837841.9643 327.3807768 0 0 NA NA NA NA NA +VAR_1397 328.0938148 328.0937073 328.0938789 336.9659655 336.4450406 337.0413063 12 12 0 898590.2714 840112.6079 593505.1575 747316.9235 757662.8251 705548.0367 727005.9299 754241.567 293273.9049 359909.4293 279841.293 126413.6736 122835.4645 115612.6226 60070.51792 53287.95639 57046.40274 0 1227.583546 0 0 0 0 328.0938148 3.0 328.095 Robenacoxib NA NA NA NA +VAR_1398 328.1019855 328.1018901 328.102074 94.10603132 93.72324871 94.65667418 17 17 0 1364491.19 1169216.925 935663.9326 1179493.463 1184739.712 1195064.032 1124409.465 1148984.103 534202.61 532860.8872 485831.8635 237834.0578 232649.9611 232702.9301 117811.4573 106018.2558 111894.7683 0 0 0 0 0 1016.916089 328.1019855 0 328.102 Blepharin NA NA NA NA +VAR_1399 328.1383466 328.1382891 328.1385115 119.4589767 118.0209787 120.3415967 13 13 0 574556.8336 206594.2424 278426.3971 367608.3161 379969.8281 364764.3005 382740.5194 327055.4532 139840.4211 139967.1274 150913.7302 67687.64816 58726.81588 78775.90651 24002.0989 25744.33303 28633.02395 1412.444235 0 0 0 0 0 328.1383466 0 0 NA NA NA NA NA +VAR_1400 328.2040246 328.2038376 328.2048335 297.4300327 296.6624999 298.2439204 22 17 5 188898.273 269191.7394 182365.8877 245575.4362 224834.2443 220346.0478 212758.9553 236346.9471 151467.6586 147235.0867 148505.5461 113244.2383 108954.757 109913.5367 97874.35873 81829.18591 83464.8945 57321.35761 80499.76811 65769.61316 69157.96646 60568.96584 67866.8446 328.2040246 0 328.204 "C 1997" NA NA NA NA +VAR_1401 328.2475429 328.2474324 328.2477129 523.4528705 523.030852 523.6869275 17 17 0 1759616.677 1465352.932 1036704.447 1387670.742 1322959.403 1359245.832 1430721.127 1455478.917 642638.5525 629699.3626 639484.4738 318603.1976 282665.2578 316077.1414 155538.3354 130312.9585 129853.0594 4227.150404 3936.140186 0 4359.076392 1981.291445 0 328.2475429 0 328.248 "10-nitro-9E-octadecenoic acid" NA NA NA NA +VAR_1402 328.3840709 328.3839371 328.3844337 722.0668082 720.8585205 722.8101301 14 9 5 132220.5124 101371.811 91263.84473 105291.7561 111672.7866 104926.133 117264.0205 131119.4351 84806.74361 96740.16292 84659.73082 77117.41991 104485.0782 93498.08457 67254.44593 90053.30154 65368.36044 79231.56793 83177.60571 67889.14745 61566.15377 48655.24488 86377.98946 328.3840709 0 0 NA NA NA NA NA +VAR_1403 328.9159922 328.9157294 328.9161987 55.51364267 55.15842892 55.95013465 14 14 0 476432.0204 504464.2128 374576.5797 489781.833 430003.7245 486718.8961 409420.1258 465185.9725 178184.5991 165826.2356 170326.5073 70088.41886 73327.57823 67885.37523 34177.94554 21204.86802 35042.24333 0 1590.774155 0 0 0 1997.351435 328.9159922 0 0 NA NA NA NA NA +VAR_1404 329.0044611 329.0042812 329.0047161 570.7338329 570.4400144 571.2274362 21 16 5 222217.1232 219272.0137 191156.0768 195763.8381 203027.7643 205000.9123 229243.8827 217122.1745 161534.6135 191819.5699 159223.8443 136549.1683 141507.2581 152377.7337 123362.1596 115035.2217 108703.6729 98502.29895 86883.22573 75669.55301 80469.25516 119622.5703 98020.55117 329.0044611 0 0 NA NA NA NA NA +VAR_1407 329.105294 329.1052039 329.1054236 93.93293337 93.56027317 94.48616727 12 12 0 181878.0014 164549.9585 129246.7486 157582.0997 152963.8158 153645.3048 142863.1368 143602.1483 63662.90029 76612.64149 77377.93636 41242.31525 29184.07164 28180.54335 9748.803481 13780.50651 8599.718043 0 0 0 0 0 0 329.105294 0 329.105 Girisopam NA NA NA NA +VAR_1408 329.1740383 329.1739355 329.1741702 483.9592933 483.4924813 484.1313858 20 17 3 696251.8867 1111390.265 2660659.237 1413777.116 1489511.885 1439257.738 1526260.133 1449156.038 672420.9898 680329.2129 691711.621 351817.3208 360194.6135 379496.005 170925.6567 151249.47 187483.0889 34337.5664 46732.31934 51862.55605 209676.2491 244532.5503 209338.0231 329.1740383 0 329.174 Diisoeugenol NA NA NA NA +VAR_1409 329.2508378 329.2507559 329.2511028 523.4528705 523.2085793 523.7327776 11 11 0 262747.2101 251260.5875 180684.0306 231737.4756 200054.1217 230168.3822 216804.5406 218909.2419 112040.6743 97060.13039 86220.33091 45402.14217 37365.55291 56161.56154 14120.28832 17701.43287 21958.3178 1858.062493 0 1679.054049 1965.648244 0 0 329.2508378 0 329.25 "9-cis Retinol Acetate" NA NA NA NA +VAR_1410 329.3155654 329.3154614 329.3157574 617.9405397 617.6402978 618.2949657 20 16 4 170984.6515 207179.3841 199695.1704 182752.0814 166204.5884 209349.2959 160211.2143 203183.3906 129903.2563 143502.2847 125045.4927 102605.985 84427.33284 86086.72891 83406.87894 91523.04288 84088.81525 64127.75677 62436.57923 89106.70319 71517.80928 78131.00177 80872.52382 329.3155654 0 0 NA NA NA NA NA +VAR_1411 329.8992807 329.8989133 329.8993729 41.75330994 41.65007023 41.80991332 10 10 0 219000.932 227215.8088 352300.3726 287530.9172 255970.8265 287900.8689 234205.4619 267850.2975 113968.0567 176334.6988 117833.8229 84806.67494 57918.38227 56973.65801 28747.32863 25363.54775 20406.92061 0 0 0 0 0 0 329.8992807 0 0 NA NA NA NA NA +VAR_1412 330.1692566 330.1691021 330.1693631 386.9096123 386.4254545 387.303681 16 16 0 688584.8648 558506.4911 412399.8927 534131.8789 543995.1569 551517.1606 556866.2719 555801.5693 272241.1359 254216.0475 263404.6678 123680.0757 123916.1497 128578.6077 44473.2254 55394.151 52953.22197 0 0 0 0 0 1598.721394 330.1692566 3.0 330.170 Sinomenine NA NA NA NA +VAR_1413 330.2267438 330.2266168 330.2268677 427.524947 427.3660959 428.0098724 11 11 0 220519.3052 157154.8212 154154.9133 202062.6348 170877.903 191252.8336 177265.9015 195303.7895 75516.92388 74353.25252 90638.41457 50650.76794 43760.15656 36564.27657 10540.38876 32387.62284 18111.52155 23949.98649 0 1307.014746 0 0 0 330.2267438 0 0 NA NA NA NA NA +VAR_1414 330.2631532 330.2630515 330.2633585 543.9544404 543.8222994 544.3960241 15 15 0 867776.371 747010.9703 550861.37 678917.7943 691027.1514 739294.0567 670153.4166 661422.1199 326767.9676 331357.2424 317238.815 156211.3414 141559.9555 148554.7261 66244.87007 55143.21704 48145.44737 0 2238.893217 0 2227.116018 0 0 330.2631532 3.0 330.264 UNII-OKW314E976 NA NA NA NA +VAR_1416 330.3359157 330.3356929 330.3360774 674.4612058 673.4843698 675.1911235 21 17 4 120466.3989 3009980.901 242230.8782 1330973.967 1247785.248 1419082.035 1376950.21 1360698.299 615304.7636 642757.8521 615002.7722 341486.8439 333574.09 300296.4818 172235.2381 155457.949 129231.766 110880.1046 99608.80057 81464.59301 86929.49469 48503.24485 113844.5045 330.3359157 0 0 NA NA NA NA NA +VAR_1417 330.6708769 330.6705866 330.6709973 386.9071216 386.6591541 387.133201 11 11 0 226273.658 242432.9661 162769.2418 189901.4648 206563.1628 213141.9713 218469.4238 229078.3483 94516.68687 88032.35837 93948.30981 44604.6589 44449.37313 40192.52329 17173.20696 10618.1146 20165.93696 0 0 0 0 0 0 330.6708769 0 0 NA NA NA NA NA +VAR_1418 330.9130369 330.9129537 330.9131514 55.65682579 55.16961732 55.77579028 10 10 0 316164.226 311356.2169 251912.2394 287642.4561 279982.4113 337664.2903 308253.7705 313127.2512 125481.349 113659.6822 112943.7402 42960.72763 50993.78997 40400.07835 21073.87254 21789.62654 20697.32099 0 0 0 0 0 0 330.9130369 0 0 NA NA NA NA NA +VAR_1421 331.1645074 331.1643499 331.1647631 314.4076644 314.2454192 314.8225944 10 10 0 150217.0751 103318.9759 107373.1835 124281.2231 125190.3636 111495.5681 133353.3871 131945.0171 45181.10942 55804.1486 64599.70827 32572.7919 24198.4824 19462.48523 15937.06364 6735.539436 15132.50833 0 0 0 0 0 0 331.1645074 0 331.165 Z-Pro-prolinal NA NA NA NA +VAR_1425 331.3392827 331.3392183 331.3394667 674.31864 673.9058455 674.5573447 10 10 0 8353.531144 618538.1275 44073.84473 254498.3705 249667.8892 250125.1629 256413.9039 263708.1683 126907.6613 122128.7429 106239.8772 75036.39974 59029.30261 37914.77301 13494.24291 27482.32581 4593.684909 10845.74108 10072.69778 8736.394363 3870.070232 0 11351.30106 331.3392827 0 0 NA NA NA NA NA +VAR_1427 332.0861301 332.0860153 332.0862517 129.0152546 126.3456774 131.333828 16 16 0 702946.8664 634202.5072 598204.9878 695311.2705 674614.0176 683726.2985 724393.2097 583823.6743 338445.9837 332267.3557 340624.9309 163586.1821 176097.7605 168140.2047 46997.4807 75592.44346 58739.26146 0 0 0 0 0 0 332.0861301 0 332.086 CHEMBL2024184 NA NA NA NA +VAR_1428 332.2424199 332.2421814 332.2425515 455.6600527 455.3759944 456.6136749 15 15 0 1368743.512 1018749.083 893786.1013 1163102.345 1069947.054 1098703.298 1071221.964 1106342.772 460834.843 453872.2721 483066.147 225075.6225 211324.7957 228600.1495 95282.85321 85226.93478 105181.6381 0 0 0 0 0 0 332.2424199 3.0 332.243 3-hydroxydecanoylcarnitine NA NA NA NA +VAR_1429 332.330445 332.3303127 332.3306921 700.4888352 699.9514033 700.8516929 23 17 6 4474432.164 5241125.684 3675489.482 4412508.49 4059372.072 4410642.895 4608577.081 4423209.38 2407903.635 2519138.34 2140498.663 1450000.625 1409294.541 1336861.516 1179730.7 1112738.481 1046706.802 1072100.691 1090757.916 650191.624 783207.1501 682834.9293 1038178.766 332.330445 6.0 332.332 Benzyldimethyltetradecylammonium NA NA NA NA +VAR_1431 332.948059 332.9479888 332.9481032 56.28067683 56.16083091 56.8543896 11 11 0 262450.2921 211880.602 265363.6751 268115.0383 253669.153 283358.0859 251945.325 284371.6995 114557.2132 146441.0481 125045.0578 47239.21691 55548.38213 53949.82545 4783.123261 13710.33476 9303.253906 1347.594176 2910.281055 4412.331448 1340.389886 0 0 332.948059 0 0 NA NA NA NA NA +VAR_1432 333.1437377 333.1436651 333.1437989 296.5794526 284.8440593 297.3020058 11 10 0 253863.5777 162484.1399 99702.05905 152795.5838 146251.085 134485.8368 144416.6266 165789.5456 59298.37373 75626.03513 91830.21171 33453.4413 30674.20321 30771.90247 4970.596545 15546.49744 8899.221552 0 1130.390439 0 0 0 0 333.1437377 0 333.144 CHEMBL298170 NA NA NA NA +VAR_1433 333.1437565 333.1436798 333.143848 430.6635007 429.0247269 443.3076643 15 12 0 233955.8404 262594.965 131820.446 371437.8241 192095.8512 259384.6042 351965.0324 238049.093 132343.0921 153827.4612 133155.416 67141.71931 59127.03395 56448.68719 20658.35302 13687.7806 24869.36562 2910.720206 0 0 1779.521882 0 1572.051155 333.1437565 0 333.144 CHEMBL298170 NA NA NA NA +VAR_1434 333.1665311 333.1663989 333.1667163 570.1481096 569.742559 570.5705816 22 16 6 410007.5903 316433.821 376528.8142 336139.2496 342144.4746 347381.0187 341533.6044 323851.3507 239322.832 224885.6512 222023.2482 215124.2421 178583.1631 201563.9675 202423.3033 179718.0639 155450.1696 172709.5582 181219.8895 203048.075 176101.6171 177994.8608 166325.0614 333.1665311 6.0 333.165 Spectinomycin NA NA NA NA +VAR_1438 333.3338174 333.3335282 333.3340577 700.4888352 700.0126149 700.9231759 23 17 6 895285.7034 1192855.779 872600.1344 913917.6417 1000453.333 1106837.617 887937.9955 1065716.688 518200.4051 485665.9217 460621.8168 293977.2299 327104.3442 279192.8266 284634.0175 259822.6919 223942.5725 233076.7595 230318.8217 140292.8107 142667.3251 143172.8514 217029.6871 333.3338174 0 0 NA NA NA NA NA +VAR_1439 333.9671154 333.9669882 333.9672972 70.39569168 70.03675457 70.96276178 15 15 0 131367.8441 102103.6458 109821.722 130346.6388 151205.7405 116672.5944 114752.3858 111977.4291 95382.67898 103088.3763 114421.9632 82992.20061 72118.3128 92523.7797 41952.83661 39245.39144 52488.49247 0 0 0 0 0 0 333.9671154 3.0 333.968 Oxoplatinum NA NA NA NA +VAR_1440 334.0831828 334.0830589 334.0833021 130.1826252 127.1229995 136.9648267 11 9 0 278372.684 78150.3751 156943.229 198919.8315 182417.235 207219.8013 215103.2887 199430.5768 110960.2834 87381.55018 96265.66931 32347.96089 33917.3812 31368.6321 6954.531089 7182.642823 4480.485251 0 0 0 0 1071.157558 0 334.0831828 0 334.083 dipyrone NA NA NA NA +VAR_1441 334.1113978 334.1113009 334.1115073 162.0858156 161.3366692 163.1210814 9 9 0 82671.6896 66448.90033 50288.51146 74316.05453 72874.89174 72229.32381 64112.42406 54046.35177 33014.32526 26943.27389 26192.21747 6978.243192 8242.733568 10786.94372 3916.455312 1607.910451 3010.153113 0 0 0 0 0 0 334.1113978 6.0 334.113 "Epinephrine bitartrate" NA NA NA NA +VAR_1442 334.1390605 334.1388428 334.1391823 255.7265961 255.1705794 256.1173625 16 16 0 724312.6081 587631.6083 503378.3165 647373.9314 623946.127 617426.4369 599290.6308 631057.5253 300762.2423 286801.1472 265674.565 138770.8202 132499.1563 118647.1515 64472.85282 66278.28066 60860.96185 0 0 0 0 0 0 334.1390605 0 334.139 gamma-glutamyltryptophan NA NA NA NA +VAR_1443 334.1852744 334.1852146 334.1853668 221.7479406 221.1360521 223.1772201 10 10 0 64089.09862 63707.56988 40271.75197 49305.76838 57372.47272 59360.78434 44339.21084 48198.57282 21471.77886 20744.67067 26567.29755 10135.47393 7942.872353 7787.096658 0 0 2426.864059 0 0 0 0 0 0 334.1852744 0 0 NA NA NA NA NA +VAR_1445 334.2216601 334.221313 334.2217941 344.1935944 343.8772618 344.7264614 23 17 6 277607.2504 302817.2377 474216.6379 360260.106 352938.0121 351476.4817 364256.356 356422.0478 250382.8042 245495.2094 258078.1413 210093.683 189858.8403 190965.7727 173584.3856 184988.0125 180318.1697 159065.4635 153931.829 157059.0944 143319.0284 152983.9652 151298.6756 334.2216601 0 0 NA NA NA NA NA +VAR_1448 335.2784924 335.278376 335.2786214 674.4876131 674.1714587 674.7848862 23 17 6 1482183.788 1542717.982 1561881.155 1371011.329 1246401.106 1337139.33 1245151.603 1279462.724 999093.6283 1084961.983 973801.4797 862597.0148 868878.2866 865334.7207 713340.9981 684434.7835 714780.7657 763845.1222 731659.6547 809515.9644 672687.9454 692452.7594 754540.6467 335.2784924 0 0 NA NA NA NA NA +VAR_1452 336.2817903 336.2817199 336.2821208 674.4540776 674.2442621 674.8932856 10 10 0 300167.8344 253483.1636 274492.9283 239151.0157 239914.3576 182966.1065 227829.8486 199038.7286 167926.3319 181879.4008 166557.3942 141318.1684 111229.8864 142749.6476 129816.9858 101566.8445 101553.2735 94969.0887 113859.0054 117033.336 94894.50763 120828.9129 117085.5472 336.2817903 0 0 NA NA NA NA NA +VAR_1454 336.3253577 336.3252015 336.3258587 758.0368909 747.469125 758.5283753 26 17 6 401148.2105 390685.4404 500710.3774 290793.9693 371178.2599 425136.4504 393171.8906 280199.708 251480.1599 266746.6687 359830.9103 288044.4376 258034.0208 165998.2798 227739.3284 191647.5105 240366.5452 227656.7107 215906.6394 268098.1996 226638.7839 168462.1202 231013.369 336.3253577 0 0 NA NA NA NA NA +VAR_1456 337.0610859 337.0609833 337.061188 52.52341109 51.92387561 53.75540302 15 15 0 1339835.58 1352478.202 973812.1988 1076509.719 1077642.683 1255999.114 1093994.438 1153529.063 515644.8884 614935.6464 517818.8929 177210.9577 144829.1186 178106.3248 48652.88518 44012.55956 19855.77524 0 1453.215991 0 0 1391.785111 0 337.0610859 3.0 337.062 "EDTA disodium salt" NA NA NA NA +VAR_1460 337.2454179 337.2453523 337.2454908 482.2888287 481.911387 482.4706529 10 9 1 204019.1867 198388.1825 202830.1602 204393.7621 222242.5209 211599.2051 199825.5488 219736.0514 117685.1398 116840.2745 122918.9488 72607.97322 76190.18631 77510.3683 53731.38919 59443.42742 56119.41724 49437.85565 59065.27617 57387.77399 39279.62072 39740.46962 41019.37332 337.2454179 0 0 NA NA NA NA NA +VAR_1464 338.2318306 338.231747 338.2319141 498.6950159 498.1095492 498.9470191 11 11 0 242363.8642 253071.6928 211876.9773 187048.7313 238615.7059 251176.637 224625.2612 224277.3769 95674.42438 115121.6871 100047.945 44920.16574 31152.47609 51229.49733 22739.40976 19483.76865 11692.57225 0 0 1814.882431 0 0 2533.495569 338.2318306 0 338.232 Decimemide NA NA NA NA +VAR_1465 338.3409878 338.3409224 338.3411044 840.860855 840.3917604 841.3728733 22 17 5 258206.4376 346920.7081 285190.9324 344619.4397 322191.0238 348935.9145 296336.3592 378762.6887 274942.3569 342554.9671 276789.0095 272070.5412 299251.4235 330673.6578 255440.3612 216772.2414 216717.0371 245357.911 263167.2246 254674.3823 187843.3925 201199.3787 220486.4819 338.3409878 0 338.341 ERUCAMIDE NA NA NA NA +VAR_1467 338.7955832 338.7954696 338.7956811 53.00431187 51.98457074 58.52614817 11 11 0 363130.6038 302380.078 521714.8895 327300.6707 425092.5536 460444.3243 393687.352 424570.9083 157981.9365 143980.6281 183840.8213 23124.89451 41914.02326 34206.63832 2385.342133 2239.791166 7364.145946 0 0 0 1993.959872 0 0 338.7955832 0 0 NA NA NA NA NA +VAR_1468 339.0970128 339.0968432 339.097136 82.85839106 82.33586262 82.97651182 12 11 0 206919.4214 246816.0752 173514.7642 235137.5232 198558.0146 207351.9571 190427.6164 201927.3864 106528.144 119262.8864 107430.1865 65494.88468 57702.10282 57915.749 21746.70855 18502.7173 5898.161814 0 0 0 0 0 0 339.0970128 0 0 NA NA NA NA NA +VAR_1471 339.1770295 339.1769294 339.1771205 530.2538572 529.8511113 530.718226 23 17 6 965186.2918 654327.1663 680644.5952 634215.2229 713717.3822 632340.3345 765940.9907 634987.9068 409991.9477 402739.7954 440468.3104 307386.8384 403762.9755 354143.4857 354731.149 289402.5786 334428.6777 292026.8188 302054.7722 319335.7594 312871.8422 305183.2582 234890.6226 339.1770295 0 0 NA NA NA NA NA +VAR_1474 340.1469852 340.1469187 340.1471384 418.2204479 418.0368585 418.5968869 12 12 0 374251.9994 329658.7763 233142.8816 313468.9588 308970.113 303115.851 289428.5701 279480.7998 136150.5902 153864.279 154385.0053 65371.99428 67411.98414 80470.77321 33727.08397 34083.09337 38002.41507 0 1808.193987 0 1826.870841 8004.22394 0 340.1469852 2.9 340.146 864445-54-5 NA NA NA NA +VAR_1477 340.20839 340.2082877 340.2085772 361.3327079 361.0550956 361.7865883 21 16 5 224919.5411 258735.8215 228834.5457 249290.5083 246336.625 221841.1672 236385.0948 217552.9929 181559.7797 171633.62 174695.0319 142409.5093 164707.9743 147778.5882 133022.4784 141639.7189 143312.8634 144359.6155 126062.7206 132703.5424 122500.4078 146713.6271 116076.2992 340.20839 2.9 340.209 Bursin NA NA NA NA +VAR_1478 340.2474313 340.2473841 340.2476342 539.2804993 536.4941268 539.9342357 13 13 0 919275.5702 821540.1687 586818.7638 909705.8377 696623.8019 709305.6023 774337.1658 746664.0263 352431.5968 337179.3268 414309.004 168905.3025 199786.3089 131085.7567 71808.28052 72324.28631 90072.26375 0 0 0 0 0 0 340.2474313 0 0 NA NA NA NA NA +VAR_1481 341.1376177 341.1374562 341.1377138 474.6680702 474.2985318 474.8404864 20 17 3 2463179.521 3335549.055 3183932.359 3070591.733 2951003.653 3117154.799 3106723.345 3045065.313 1490673.779 1406556.478 1445788.182 703498.8483 635596.5218 663292.5699 314349.024 304312.0084 304274.2905 1658.936545 0 0 569011.0108 565664.7749 556138.4821 341.1376177 0 341.138 8-Prenylnaringenin NA NA NA NA +VAR_1482 341.1382905 341.138179 341.1385928 391.1466714 390.6732656 393.5418279 7 2 5 189543.7213 183723.5161 192143.7617 185736.3053 173733.3628 171802.3428 184832.1362 178188.2611 136051.3181 122837.511 165668.5055 151079.6034 135876.4905 150438.0807 133881.6095 134246.7169 127456.2155 101961.7428 100342.6666 145308.7527 132010.2942 78019.90326 101149.6085 341.1382905 0 341.138 8-Prenylnaringenin NA NA NA NA +VAR_1485 341.1798411 341.179726 341.1799563 301.4270092 300.0392011 302.1351102 23 17 6 222740.4204 194245.488 199569.4176 207652.7604 218889.1118 201012.9354 196084.4201 225164.9531 129432.5766 151527.6294 135582.4888 114648.9121 99532.00931 108649.5583 99416.75491 95800.0465 91958.17952 69329.2999 88008.49729 82404.19202 74384.5607 71813.38311 58765.88621 341.1798411 2.9 341.179 SCHEMBL14359662 NA NA NA NA +VAR_1487 341.304276 341.304189 341.3044378 854.1525694 853.4996096 854.9081928 17 17 0 2499828.803 1881571.076 1512949.794 1386317.923 1646353.139 1172018.125 1107156.876 1103420.881 1153471.722 1027277.864 1221515.199 611668.9247 578745.6683 695468.8922 166279.3972 220094.7101 185347.5645 3007.357716 6059.858445 7822.733495 7421.596215 2126.51429 2999.054862 341.304276 0 0 NA NA NA NA NA +VAR_1489 342.1409216 342.1402084 342.1409884 474.7116706 474.2299569 474.8404864 13 12 1 489623.4941 675763.4712 657628.2204 581741.6687 590702.523 627785.3935 588096.0612 603478.4686 282804.4926 257934.5141 247816.0786 114130.7919 127823.8095 130793.6689 47728.48762 53481.51035 61968.76587 0 0 1752.376651 81099.04717 105618.899 109669.4786 342.1409216 0 342.141 CTK4B5954 NA NA NA NA +VAR_1490 342.1553099 342.1551821 342.1554121 189.9013509 188.3608465 191.5830427 18 17 0 2132214.065 2115702.559 1615525.443 1990101.917 1937259.736 1956543.429 1944206.38 1984181.213 897193.034 883776.6117 923928.9395 415401.6407 401291.5008 395680.6609 195905.6539 178318.4262 196793.9082 0 0 0 0 0 0 342.1553099 2.9 342.156 tryptophylhistidine NA NA NA NA +VAR_1493 342.2055869 342.2054489 342.2061439 387.525705 387.3575163 387.8538323 17 17 0 1747772.891 1496916.005 1501993.45 1610530.409 1633524.224 1629482.276 1565017.532 1617103.278 766768.4674 705696.4433 771132.1912 403797.8742 346585.533 369146.4535 168165.3578 168453.9717 168403.2414 0 0 0 8605.599762 12626.92643 6270.324076 342.2055869 0 342.206 PIPERNONALINE NA NA NA NA +VAR_1494 342.263116 342.262986 342.2632143 573.8317317 566.3044855 574.036356 13 13 0 2714274.729 2144662.767 1582763.26 2049746.852 1878708.477 2109496.842 1950190.692 1347737.173 964247.4147 895003.8013 875338.5052 453168.7792 407446.6958 410286.5355 190057.67 189813.8219 179620.7531 0 0 2246.125718 0 0 0 342.263116 2.9 342.264 dodecenoylcarnitine NA NA NA NA +VAR_1495 342.2631348 342.2630138 342.2632558 556.3490283 555.9265905 556.5460085 17 17 0 4837404.428 4088608.925 3179441.644 3771374.214 3799150.561 3892160.539 3991447.596 3898194.27 1946473.386 1908154.322 1869451.188 901026.4186 883968.4993 884596.745 416074.8269 377153.0207 412919.7163 0 0 0 0 4406.747225 0 342.2631348 2.9 342.264 dodecenoylcarnitine NA NA NA NA +VAR_1497 342.3076148 342.3075432 342.3078677 854.1709589 853.4996096 854.4802734 14 14 0 498018.9974 388447.7776 307420.0314 297624.5382 305648.3374 216633.7457 216304.8653 221650.8967 225516.135 210519.6613 214138.7069 126469.2708 112331.7163 131372.8345 35361.83235 47151.19385 31558.328 0 0 0 0 0 0 342.3076148 0 0 NA NA NA NA NA +VAR_1499 343.0264004 343.0262027 343.0265359 420.8696367 419.9832568 422.0664778 18 16 2 95114.11333 108821.1238 95337.59073 103419.6474 114666.2283 109068.2486 113493.8877 106076.4565 86044.86457 85934.67421 78008.90717 78785.19716 72109.74615 42601.61707 57401.90139 66987.472 70917.47985 60886.56955 43050.78664 60988.84083 66296.94224 71532.34006 55548.16961 343.0264004 0 0 NA NA NA NA NA +VAR_1500 343.0474099 343.0472554 343.0487123 255.4963339 254.6459604 256.578878 14 14 0 99080.46531 102916.4743 113777.1207 99921.60144 81125.62012 82194.99865 95970.38685 65202.65424 83359.1716 99378.28099 74718.22061 72969.86208 68937.4498 51745.69954 35665.23143 29362.18788 39811.765 0 0 0 0 0 0 343.0474099 0 0 NA NA NA NA NA +VAR_1501 343.15862 343.1561105 343.1587464 190.180802 187.8014195 191.5830427 16 16 0 360502.0096 343394.4222 284140.8537 309732.1786 339809.4632 369152.6731 319762.5651 301895.544 147203.8823 153678.1303 144225.7519 73796.2807 66565.65824 63551.28276 23349.07393 26137.85777 34978.02144 0 0 960.2110884 1009.263706 0 0 343.15862 0 0 NA NA NA NA NA +VAR_1503 343.2089131 343.2061727 343.2092365 387.5175803 387.2046775 387.8538323 11 11 0 317063.1647 297734.8357 324879.0438 310866.4669 314947.3819 312154.9744 311783.1655 326467.7419 153939.594 144071.6533 159102.0415 70413.09339 74833.24875 74385.43835 33602.84625 33464.81125 32316.26415 0 0 0 0 0 1429.291053 343.2089131 0 0 NA NA NA NA NA +VAR_1505 343.2665369 343.2663785 343.2667596 556.3789748 555.8765772 561.6247984 16 16 0 954725.6901 746782.025 591348.8951 785874.0875 707799.2417 736793.9249 768860.3462 741131.5623 324911.828 339913.9466 389676.5213 120914.2286 149717.19 148697.6072 77362.44776 77158.51093 55046.66996 0 2068.115529 0 0 0 1934.045135 343.2665369 0 0 NA NA NA NA NA +VAR_1506 343.2948053 343.2946199 343.2949454 548.2894355 548.0888988 548.6067672 23 17 6 5430190.06 5447399.349 5575658.528 5243457.086 5208595.732 5354497.141 5234943.232 5122465.334 3555654.823 3798178.251 3727828.099 2587900.416 2750694.121 2806376.791 2439349.403 2494529.814 2412643.467 2338005.924 2227585.462 2077943.075 2056753.123 2116633.508 2187703.976 343.2948053 0 343.295 SCHEMBL3174603 NA NA NA NA +VAR_1508 344.1332133 344.1330894 344.1334111 66.51323429 65.2636447 66.97150937 17 17 0 780342.1555 282747.7375 501613.5809 522639.9229 563749.3406 503123.2522 547946.4816 511166.2527 313301.8406 265177.6555 314693.4838 146043.5156 137729.3692 153236.1703 49393.26094 64461.76788 59133.60669 0 0 0 0 0 0 344.1332133 0 344.133 "2-[(4-aminobenzoyl)amino]-n,n,n-triethylethanaminium bromide" NA NA NA NA +VAR_1509 344.2271367 344.2270296 344.2272272 297.1432327 296.4524858 297.6884321 24 17 6 1001736.157 1324967.575 969880.7707 1253574.451 1280642.905 1258337.294 1283339.261 1304371.702 800483.1877 863703.11 829857.0543 616016.9292 622908.6404 602557.4124 536650.9326 521216.2746 483537.7499 439902.3521 406475.3512 401984.7901 409201.428 386324.7713 411453.9431 344.2271367 0 0 NA NA NA NA NA +VAR_1510 344.2787847 344.2786002 344.2789187 590.4109489 590.199374 590.7482393 17 17 0 4421943.047 3521626.624 2524217.345 3072436.87 3168540.566 3155003.343 3211590.782 3158596.476 1613657.704 1474129.689 1392062.787 666422.8239 631695.682 639317.4043 229337.6879 245934.8088 250414.9679 0 2250.458743 0 0 0 2276.141732 344.2787847 0 344.279 Lauroylcarnitine NA NA NA NA +VAR_1511 344.298051 344.2961901 344.2982448 548.2794335 548.0419147 548.6067672 23 17 6 961690.1704 1010848.679 1116918.447 1030405.489 917851.4662 1006529.811 978602.1728 999972.7193 660569.0654 693469.3911 719467.2369 509710.2781 522771.0785 521974.257 458293.8915 444771.7623 440505.6066 415105.4833 405021.9217 404803.3076 395246.926 360538.1254 389336.925 344.298051 0 344.298 N-(2-sulfanylethyl)octadecanamide NA NA NA NA +VAR_1512 344.3151791 344.3149649 344.3153707 750.7356778 750.3009794 751.1700706 21 16 5 193876.5321 411495.6786 208744.7826 280657.5205 270527.2187 321464.4474 283870.1141 283925.4278 222603.7867 252456.8085 244858.509 205636.2885 216833.5601 194165.3365 209278.0085 234977.3078 184550.8093 232585.5621 187279.2294 224922.247 168775.7145 167726.3131 174581.9562 344.3151791 2.9 344.316 "Monoethanolamine oleate" NA NA NA NA +VAR_1515 344.8729302 344.8722622 344.8747588 41.7685658 41.65007023 41.91291935 12 12 0 2893499.41 3348507.324 8317914.914 4899201.912 4826951.37 5054988.628 4990988.077 5171018.903 2978301.493 3100413.279 3102800.393 1669205.877 1664021.104 1602267.532 636101.4579 650050.8412 673520.3796 8417.564944 9864.944059 12592.58817 5143.771313 3999.507388 8090.341731 344.8729302 0 0 NA NA NA NA NA +VAR_1517 345.1284663 345.1283723 345.1285695 94.1086759 93.72324871 94.53905525 16 16 0 375771.393 322403.6233 228457.5152 291970.3233 316298.419 316965.5936 303775.4049 306554.7981 149234.4302 155338.0554 146420.8877 65573.40557 77905.19815 61662.36423 31238.48492 36968.94469 27000.59176 0 0 0 0 0 1066.404607 345.1284663 0 345.128 CHEMBL1963247 NA NA NA NA +VAR_1518 345.1356293 345.1355288 345.1357136 481.8917344 481.6900957 482.1606179 10 10 0 668890.2583 526548.7932 373138.8583 536118.9905 550065.9144 584202.8955 476115.1074 546813.9685 248874.3348 244552.091 247934.1836 102166.1961 104418.0724 115226.2382 54174.65406 43438.2131 58904.35166 0 1689.93846 0 1678.984735 0 1650.673726 345.1356293 2.9 345.135 "7-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid" NA NA NA NA +VAR_1519 345.2028518 345.2026938 345.2029895 580.4159132 579.8198222 582.2453798 15 15 0 470579.21 497013.1089 488169.556 439568.8074 471570.0547 469030.6548 477298.6425 437227.2752 242240.625 263711.0361 270200.3808 262307.6847 196533.7771 184285.4201 132798.5321 210399.5753 137267.0786 153049.1946 185587.132 185839.874 195309.7353 176741.2653 183792.2168 345.2028518 0 0 NA NA NA NA NA +VAR_1520 345.2304738 345.2303224 345.2305987 297.3544072 296.9059636 298.2439204 21 16 5 132737.5236 158080.6375 110185.903 164573.3765 146237.0811 169456.9372 143543.1457 157017.131 97758.21814 90809.63432 101338.1545 63377.26136 75239.09639 75326.18585 55993.91139 65100.15664 63683.67587 45323.69988 30698.13372 40370.42758 41236.82794 38510.61776 45918.16383 345.2304738 0 345.23 "Glycerol trivalerate" NA NA NA NA +VAR_1522 345.2820964 345.2819654 345.2823761 590.4099802 590.1173469 591.1216029 14 14 0 814077.7211 618069.4681 477553.6883 579143.8199 557949.1107 597839.8242 557665.7996 588715.4331 293023.6295 267771.9471 264876.4467 111132.0536 109024.7395 106013.5968 42583.53876 39785.36412 32652.91916 0 2614.158889 0 1576.312991 0 0 345.2820964 0 0 NA NA NA NA NA +VAR_1523 346.008679 346.0085444 346.0087235 55.65351703 53.76943893 63.24480737 14 14 0 2424032.513 2106318.269 2303024.14 2262209.159 2308365.55 2085506.563 2335682.416 1416327.614 1935998.24 1743462.327 1825194.292 1517348.748 1567989.573 1480473.612 1146183.78 1107653.102 1077629.223 11376.66629 5494.327753 2336.336216 4439.402287 3827.774439 2643.534963 346.008679 0 346.009 "Ferric EDTA" NA NA NA NA +VAR_1526 346.3307854 346.3306942 346.3309761 676.6236519 676.4056416 677.3106666 17 17 0 82035.48722 5199103.649 536742.1726 2306001.744 2127624.637 2401224.323 2314783.477 2315068.366 944481.0127 963153.4585 968605.3649 483009.581 464033.3261 466953.8819 236546.3849 220122.7053 209348.2389 50160.10201 49491.33671 30277.1662 35390.91259 19574.11394 52023.14631 346.3307854 0 0 NA NA NA NA NA +VAR_1527 347.3148314 347.3145969 347.3149905 813.7677085 813.2178202 814.1418932 21 15 6 271351.0508 250332.1097 283850.8851 231953.9558 262788.265 271063.0421 238604.5772 244238.114 231137.1651 191306.0783 164450.1568 202049.0492 194032.8902 166102.2391 159683.7691 180415.6258 194845.9244 170000.6674 156343.2248 148579.6982 148466.6654 156679.5752 134081.609 347.3148314 0 0 NA NA NA NA NA +VAR_1528 347.3341482 347.3340403 347.3344528 676.618435 676.1436872 676.9632238 13 13 0 3552.968967 958463.5011 109507.3347 444688.6496 438419.0517 371087.5783 423355.0227 406461.1919 217552.0871 180068.3273 184961.6987 101591.5883 89471.75482 85815.41113 38247.7914 30591.24089 31422.77544 2717.888491 3537.31349 0 3696.702415 0 0 347.3341482 0 0 NA NA NA NA NA +VAR_1529 348.721643 348.7215618 348.7217862 361.335614 361.0742227 361.6746522 14 10 4 223181.4539 198789.6811 199518.3132 211063.6727 226632.6217 167008.0276 206764.4208 230565.5199 162004.8344 180275.6889 138805.7182 128766.4905 129397.352 113560.7319 120080.7296 103765.459 126715.7959 120797.1239 102382.0692 114692.9328 107729.0033 119429.2793 102688.7366 348.721643 0 0 NA NA NA NA NA +VAR_1530 349.1385915 349.13852 349.1387237 236.5718743 235.8484843 237.8040082 12 11 0 444391.3139 184875.8234 223459.6354 271645.1649 266460.8763 284442.7839 287851.4556 273465.2737 124554.4205 116498.3757 121805.7266 46202.19772 46964.96355 36809.48588 5426.547552 14250.79234 15851.01579 0 0 0 0 0 0 349.1385915 2.9 349.140 GW801372X NA NA NA NA +VAR_1531 349.197755 349.1975556 349.1979049 525.0453118 524.1602842 525.9272794 11 11 0 410041.0386 249595.1836 153692.3911 207492.85 205599.9789 235014.41 206523.9505 211307.5991 53421.11455 64519.26653 77888.5708 25488.71936 24454.38099 21850.37926 13928.42988 15215.09961 11846.3182 0 2570.906743 2340.028744 6442.588824 5046.786144 0 349.197755 0 0 NA NA NA NA NA +VAR_1533 349.2940535 349.2939734 349.2942001 712.0922268 697.9270325 712.550918 11 8 3 569459.6613 519598.3144 456076.3886 459818.164 451882.4152 424253.237 511215.1702 435442.1487 315179.6546 287642.5702 363919.4358 218850.447 204388.7373 185370.7577 177938.4519 176727.4005 164972.6803 161908.4462 106643.7052 112194.3845 81152.48357 110101.5299 137021.0427 349.2940535 0 0 NA NA NA NA NA +VAR_1534 350.0838475 350.0837614 350.0839414 93.98936501 93.72324871 94.70945654 17 17 0 3414957.028 2944056.488 2255608.57 2943799.882 2978380.144 2935389.78 2873751.151 2906194.322 1178584.129 1212997.054 1249200.263 493013.0423 498413.6281 524205.908 198604.7814 224615.7538 228578.9181 1326.159968 0 1122.194541 0 0 0 350.0838475 0 350.084 NA NA NA NA NA +VAR_1535 350.8978808 350.8977805 350.89858 55.21521666 55.08436302 55.77579028 15 15 0 963206.6881 817498.5118 593633.9795 877006.7538 771738.6441 776194.4032 816992.8357 791192.5505 276660.498 278805.4445 271080.2425 116175.9127 99698.82585 83724.08919 48552.32176 45886.36226 49129.6758 0 0 0 2687.737821 0 0 350.8978808 0 0 NA NA NA NA NA +VAR_1536 351.0871865 351.086579 351.0873274 93.95410573 93.56027317 94.39394965 14 14 0 452505.0418 373833.4884 307324.1216 396207.5324 390489.0084 408265.1339 397401.6035 382475.2075 150777.5027 152711.9652 163037.6133 59033.411 63068.05538 66461.52639 25273.12795 21230.8487 18356.26279 0 0 0 0 0 0 351.0871865 2.8 351.086 Alteichin NA NA NA NA +VAR_1539 352.1648019 352.1646476 352.1648808 376.4824198 376.1923887 376.7635393 16 16 0 1650024.664 1559628.096 1204170.288 1490568.438 1393763.833 1364751.083 1472802.104 1391363.435 637544.8774 655685.8179 678934.4496 327456.4383 302306.0775 319355.3418 145844.7239 145654.8765 142791.5347 0 0 0 0 0 0 352.1648019 0 352.165 Trp-Phe NA NA NA NA +VAR_1541 352.304946 352.3047393 352.3050847 674.4739104 674.1784818 674.7848862 10 9 1 204845.6182 207513.0986 258424.0726 191421.5072 197024.0779 195319.7294 192491.9854 154375.4395 155279.8266 122061.4746 149284.5371 149713.9974 138623.3514 119654.2332 102036.0413 117703.2936 96795.8131 104683.2474 118053.3492 100617.2385 88844.26372 92785.217 109007.3305 352.304946 0 0 NA NA NA NA NA +VAR_1542 352.3202607 352.3200707 352.3206788 771.058825 758.5538884 771.443371 24 17 6 452851.0991 340108.5731 586030.4586 434520.1038 435895.6667 444416.4408 461860.0251 453486.45 237215.6377 272844.9537 260686.8875 211450.7414 283471.1745 169987.8385 128887.9253 226100.3219 128233.5255 151869.0759 200706.6939 166318.3637 166955.835 229915.7521 198483.937 352.3202607 0 0 NA NA NA NA NA +VAR_1543 353.055178 353.0550381 353.0553227 420.9304196 420.5344874 421.5145425 23 17 6 315482.6401 345827.3863 269118.6823 288605.3642 312506.8158 291575.7282 287443.9818 304591.7111 235480.618 248387.6888 256063.2607 213931.4071 219723.5415 217810.739 203686.804 194001.6793 192160.6653 145884.099 151950.9632 252667.5707 199066.0806 213107.671 143938.0773 353.055178 2.8 353.056 UNII-MB7S05DTHO NA NA NA NA +VAR_1545 353.168014 353.166157 353.16823 376.6367513 376.4634178 376.8226282 9 9 0 292671.0702 290266.3039 217934.1555 249550.3006 282449.897 238653.0865 257974.6188 281283.6366 129796.3164 129121.3801 130391.1895 50726.29541 57244.96083 69972.82453 28808.34245 29784.09698 24253.16751 0 0 0 0 0 0 353.168014 0 353.168 3-(3-Quinuclidinyloxymethyl)-10-methyl-10H-phenothiazine NA NA NA NA +VAR_1547 353.228958 353.2289157 353.2290371 517.203611 516.8674223 517.3250278 11 9 0 779674.1494 423973.3539 382705.4735 476111.4252 543955.6878 462879.9899 475548.684 455470.9437 143507.3283 177151.4035 175799.2268 63876.62242 52809.80869 56151.36359 26326.61004 27494.75617 23966.90881 6195.640147 9973.177057 8484.536264 2831.634922 4802.586265 4005.996097 353.228958 0 0 NA NA NA NA NA +VAR_1548 353.2290581 353.2289386 353.2292719 554.1822232 553.6429426 554.3130026 14 14 0 1131373.27 771094.1622 691849.7767 726214.0518 774639.1306 711348.8435 723431.1203 697479.4667 197804.2978 203041.4279 219498.8698 79955.09053 67080.53283 67764.57271 28110.50544 29061.56881 21733.05773 0 0 2524.898845 6484.98856 0 4750.674336 353.2290581 0 0 NA NA NA NA NA +VAR_1551 354.1263178 354.1262061 354.1264947 406.7127965 406.4798058 407.0802488 17 17 0 7616071.688 6510235.808 4977690.227 6453347.035 6253492.922 6334968.231 6319132.466 6210613.82 3209979.657 3276111.909 3239661.028 1703008.6 1666556.893 1693210.467 849589.7895 854930.8267 812728.2462 0 0 0 0 2863.634242 1605.387537 354.1263178 5.6 354.128 Sutezolid NA NA NA NA +VAR_1553 354.284274 354.2841328 354.2843989 607.2665389 607.0812499 607.6133219 9 9 0 149843.2861 187009.074 151130.111 183595.1884 156865.3353 181217.9471 144425.7069 148608.4356 106480.1875 119912.4065 120770.9432 88963.64446 86817.61517 106967.2424 79458.86854 75145.49606 105756.4911 66825.66005 65225.55551 63724.86927 49725.35955 69879.24265 71331.69587 354.284274 0 0 NA NA NA NA NA +VAR_1557 354.9299303 354.9298196 354.9301045 56.28067683 55.7691468 57.04729494 15 15 0 656777.9896 521830.3982 759661.3982 620196.9708 737270.8834 674110.3814 648888.886 746781.9165 316653.2744 271399.6885 294996.2977 111293.2393 100285.4121 110924.4643 26071.96988 15205.08533 27631.48717 0 2480.763507 1222.601891 2753.21716 1678.505447 4590.659705 354.9299303 0 0 NA NA NA NA NA +VAR_1559 355.1294054 355.1262628 355.1297297 406.714849 406.4798058 407.0802488 18 17 0 1666938.726 1389758.485 1042513.232 1268705.191 1217957.656 1237818.704 1320580.271 1363210.91 590834.0686 646368.2666 595273.7861 312827.191 318807.2057 288483.985 152879.6085 162893.9663 148837.3314 0 0 0 0 0 0 355.1294054 0 0 NA NA NA NA NA +VAR_1567 355.9490028 355.9488693 355.9492455 70.43123364 69.81107986 71.85721459 12 12 0 67709.98034 58709.25268 62598.19048 74562.93373 76393.72073 68836.46727 67231.51283 64589.01458 64343.35259 70666.73957 64006.81817 59256.92767 48358.62901 58096.16514 38162.52774 24349.827 43163.32802 0 0 0 0 0 0 355.9490028 0 355.949 "FR 78844" NA NA NA NA +VAR_1568 356.1226043 356.1219885 356.124189 406.8114182 406.4798058 407.1178219 13 13 0 304171.5155 288834.696 199744.9758 238345.1676 247266.7769 255025.6985 265414.8719 241040.47 123285.3518 108552.4267 98851.79882 60927.60835 65655.94128 70205.95337 35171.68028 27135.18034 30353.26157 0 0 0 0 0 0 356.1226043 2.8 356.124 CFM-5 NA NA NA NA +VAR_1569 356.1460823 356.1459351 356.1464913 68.71184893 67.83625235 69.22908513 16 15 0 610411.6244 445472.353 209838.4333 472372.7586 407140.5841 426703.6388 427464.4876 437004.1475 165589.0721 170877.5813 158973.7758 70884.59674 73295.03819 69963.07018 31687.25392 17548.19931 25585.9786 0 0 0 0 0 0 356.1460823 2.8 356.145 AC1O0V0S NA NA NA NA +VAR_1570 356.2787893 356.2785111 356.278903 584.944807 584.7353841 585.2656096 17 17 0 2068397.875 1615761.611 1130373.329 1472188.586 1481662.475 1482024.4 1421654.023 1522492.986 658813.0026 683798.8269 728542.9261 287465.7939 294438.2215 271606.6247 126261.937 108136.4542 114093.9116 2582.050742 0 2261.950193 0 0 2346.686793 356.2787893 0 356.279 dimethylsphingosine NA NA NA NA +VAR_1572 356.3515464 356.3513998 356.3517224 686.9914092 686.1436283 687.4168909 11 11 0 0 1134109.515 17539.64325 416516.5989 344171.0643 385552.3969 386451.4944 450659.1107 181513.1745 188502.3447 152536.7895 94335.71105 91292.57356 68880.04082 23896.42665 2948.42144 17520.79496 0 0 0 0 0 0 356.3515464 0 356.352 "Arachidoyl Ethanolamide" NA NA NA NA +VAR_1575 356.9466379 356.9465111 356.9467154 62.20672541 61.70111613 62.25767096 10 10 0 248652.1936 171298.0486 231847.0318 268292.4534 220831.5056 231127.8681 223229.9346 232056.8242 106977.6574 101398.8941 124284.1112 44020.50787 47243.47007 45546.00107 7477.831207 9985.709513 2169.080216 0 0 0 0 0 0 356.9466379 0 0 NA NA NA NA NA +VAR_1577 357.1511424 357.1506908 357.1513083 382.6725196 380.3261421 383.3590075 21 15 6 199880.3286 143151.1241 182107.8392 167958.7691 171703.0463 181951.7498 151338.0798 155699.7334 110922.6886 113570.615 119308.5894 128039.8797 95126.8808 94326.91705 91347.07941 94484.00728 85435.12508 86691.48405 95815.38258 123271.6787 127897.4437 113065.4581 84755.9816 357.1511424 0 357.15 1038915-64-8 NA NA NA NA +VAR_1578 357.2111017 357.210972 357.211206 286.0849386 285.5202006 286.8330111 11 11 0 52462.87435 74370.33599 68740.34413 49824.95771 55150.03921 66071.2348 56974.29539 75385.45092 36607.79676 40220.26729 33589.13332 20057.13595 16193.74478 11128.76992 8257.783546 17292.01861 11112.53363 6693.884117 7355.848461 6980.684113 4798.670266 10788.71157 6199.058795 357.2111017 0 0 NA NA NA NA NA +VAR_1579 357.2820759 357.281961 357.2823842 584.8827473 584.6395788 585.3228504 12 12 0 405216.6516 319063.61 205563.543 281561.8376 269903.4972 257959.3328 262867.9599 258636.633 127557.7059 113781.3804 124713.5631 64790.48777 50393.54658 49223.07797 14379.23999 11033.32609 13147.75733 0 0 0 0 2177.073491 0 357.2820759 0 0 NA NA NA NA NA +VAR_1581 358.2063785 358.2062569 358.206515 301.1469634 299.4524808 301.5792354 23 17 6 273418.8372 272135.758 263877.3301 319618.8055 282749.554 298623.2565 293514.9088 301523.1261 208729.8001 194501.1922 211881.2887 142744.8325 141186.8004 137911.8012 129159.2499 137515.0766 118308.6798 114025.2796 107233.6316 109357.9886 106870.4731 103464.2286 112580.063 358.2063785 5.6 358.208 e-64 NA NA NA NA +VAR_1582 358.25801 358.2578656 358.2580728 501.5786527 501.3948011 501.8184927 14 13 0 675276.1674 627103.5348 458651.2377 611701.6779 579480.1385 621305.1102 571039.3618 556224.7986 276410.3962 288021.2232 288026.7458 131110.1117 131824.6733 131224.1506 59008.37033 62681.67549 57362.25795 1989.25346 3618.318463 1429.327554 0 0 0 358.25801 0 0 NA NA NA NA NA +VAR_1583 358.2943909 358.294289 358.2945359 608.4367627 608.1087757 609.0184331 14 14 0 883993.2189 720497.8259 537350.4933 637434.9912 588619.8654 640879.5102 681374.3618 623368.6542 291070.8018 299365.2631 280751.2747 107081.9416 120667.7831 118663.8332 40420.42231 39805.33195 50337.42849 0 0 0 3009.587519 0 2296.457208 358.2943909 0 0 NA NA NA NA NA +VAR_1584 358.3671462 358.3670599 358.3675194 723.7766205 723.5562146 724.4524286 16 16 0 57760.97333 3052024.805 154396.9319 1397971.837 1321964.502 1522225.012 1538723.023 1558355.671 627597.5552 703486.0947 664981.7202 322620.1822 293343.0933 304615.6513 167596.2854 162978.1517 154863.5197 37244.42035 38906.7551 11582.16356 26407.8342 13092.96184 31182.71936 358.3671462 0 0 NA NA NA NA NA +VAR_1585 358.9307732 358.93059 358.9312463 342.6176826 342.1755913 343.0510621 14 14 0 84025.01062 59725.7391 67548.44835 86958.69442 83312.71127 72940.0755 77104.97058 55884.39998 62588.45138 67840.75948 72038.49164 62784.32029 45958.62975 58624.20715 34355.24292 31015.78137 27289.99886 0 1380.07697 0 0 0 0 358.9307732 0 0 NA NA NA NA NA +VAR_1586 359.0429814 359.042846 359.0430812 52.51995475 51.85660179 53.07975586 14 14 0 926384.8873 770848.5775 563236.9631 683943.4876 645372.2566 707004.8268 670469.0025 614631.8064 296984.5862 244941.3088 306983.9322 81973.48888 89779.78784 99572.04668 12742.57067 16777.75982 6668.511546 1300.269334 0 0 0 0 0 359.0429814 0 359.043 "Edetate trisodium" NA NA NA NA +VAR_1590 359.2977319 359.2975612 359.2978705 608.701005 608.1218913 609.2686229 9 9 0 171996.6709 134760.6955 109613.2035 111748.4802 127485.8191 121045.961 114955.3889 88539.16507 69559.01349 58285.3897 57641.38556 14429.97225 17789.11401 14920.32394 0 0 1474.713405 0 0 0 0 0 0 359.2977319 0 0 NA NA NA NA NA +VAR_1591 359.314809 359.314713 359.3150028 854.1709589 853.2556976 854.9081928 14 14 0 480933.9968 344875.0874 255954.851 283462.2655 348964.6145 227559.2587 233263.024 243134.6904 202474.7939 215624.7579 235000.9059 124918.584 114930.7827 138864.1531 25293.5633 42386.95414 37802.27312 0 0 0 0 0 0 359.314809 0 359.315 1-stearoylglycerol NA NA NA NA +VAR_1592 359.370506 359.3704162 359.3706809 723.7430793 723.0928798 724.48035 9 9 0 4229.122613 663253.6309 10729.28501 270800.4469 274294.6984 336056.9352 316525.0603 315292.9908 131899.7669 131483.0732 130351.4902 50047.24457 55358.11906 55113.21349 11309.33459 28885.60875 15555.55111 3619.257015 3631.573245 0 3750.645129 0 0 359.370506 0 0 NA NA NA NA NA +VAR_1594 360.2736503 360.273546 360.2737235 525.6350895 525.2527985 526.010537 11 11 0 306327.8977 243646.7375 166169.6943 247869.7354 194695.2327 233224.7402 239968.2776 242521.3589 84537.76609 104645.1037 90105.47216 43027.12485 37577.66018 50487.35948 21284.13124 17695.41294 12787.06974 0 0 0 0 0 0 360.2736503 0 360.274 3-[(2-hydroxydodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate NA NA NA NA +VAR_1604 362.8829771 362.8828121 362.885328 41.78321285 41.65007023 41.91291935 11 11 0 1598287.467 1707175.597 4240855.563 2581627.191 2456660.571 2567788.389 2525393.184 2686754.626 1436619.6 1599450.525 1528241.716 976531.4786 920529.2974 826631.3031 380607.5582 418505.6855 421713.7771 6778.206522 8645.390641 7527.666569 0 0 0 362.8829771 0 0 NA NA NA NA NA +VAR_1605 362.9425683 362.9424196 362.9426391 342.5281833 341.8688812 343.0510621 9 9 0 48316.98542 41788.6187 55155.67734 49463.07047 50935.16392 47729.45954 45678.44832 34587.10921 35238.33292 49403.86266 37047.59113 21221.01097 25216.46827 26515.44516 13596.99186 15028.94391 13771.89359 0 0 1228.730545 0 1819.499899 0 362.9425683 0 0 NA NA NA NA NA +VAR_1606 363.0919258 363.0913028 363.091984 386.3280467 373.46034 399.7210363 11 9 0 167478.287 93524.54354 63092.25236 118388.7933 104222.0377 112677.1236 94262.696 110873.2478 45127.05501 60622.00373 48049.99911 23332.04306 20123.81264 20586.85329 4610.070958 5579.079462 8656.297883 0 0 0 0 0 0 363.0919258 0 363.092 7-O-Galloyl-D-sedoheptulose NA NA NA NA +VAR_1607 363.142976 363.1425705 363.1430782 378.4066531 378.1333543 378.7492523 13 13 0 354712.5294 343377.8029 229226.6662 314770.5923 259726.7418 275896.0605 283197.8354 322119.4884 141433.146 135123.1084 138135.69 67067.43438 54163.66846 55098.88693 27600.90339 21033.77895 28648.3191 0 0 0 1394.437237 0 3255.166082 363.142976 2.8 363.144 5Z-7-Oxozeaenol NA NA NA NA +VAR_1608 363.2158102 363.2157139 363.2160651 439.9599991 439.4951373 440.1990008 17 17 0 1387080.823 1375343.144 1101395.169 1338794.744 1319803.292 1241566.128 1271897.044 1272287.849 629257.9008 603595.9883 613491.274 315448.4366 304141.4658 280607.0121 166185.8551 154962.6635 147860.3224 6890.56649 0 9278.124903 13038.97096 3606.748809 7221.257931 363.2158102 0 363.216 Humulone NA NA NA NA +VAR_1613 364.2191044 364.2189992 364.21919 439.9584682 439.4706438 440.2229667 11 11 0 291407.8939 275351.9346 238638.5986 274341.1091 266353.0451 268719.5148 248880.4076 251208.7998 121577.6005 115972.3522 147183.6903 66992.96614 57993.62167 67661.47151 32611.60745 26280.34875 26497.58701 0 0 0 0 0 0 364.2191044 0 0 NA NA NA NA NA +VAR_1617 365.104586 365.1044806 365.1047099 49.83155962 48.2802887 50.38879384 23 17 6 2485134.892 3444760.984 3530398.415 3262045.953 3149764.46 3097735.001 3035909.545 2999337.497 2133872.837 2197415.807 2337812.193 1706256.533 1583454.987 1622571.904 1164491.923 1139756.651 1100443.23 517203.8965 501359.9292 503442.3187 250620.2447 280807.987 246067.9496 365.104586 2.7 365.104 Ritrosulfan NA NA NA NA +VAR_1618 365.1351411 365.1348766 365.1354336 676.7465747 676.0145239 677.7414346 23 17 6 961456.1214 846659.4345 867346.6481 901592.2775 856597.8856 881562.3217 894892.9355 892037.055 648202.1331 694978.0331 658138.2682 603035.3672 585068.6527 579291.3005 584683.407 530677.6958 537757.7154 559779.693 540082.0479 475359.6472 484629.0819 479837.313 522978.6061 365.1351411 0 0 NA NA NA NA NA +VAR_1619 365.173245 365.1730358 365.1733528 71.31494378 70.86632403 71.52090078 9 9 0 209790.8029 134679.6193 103776.2947 141434.5209 138270.1987 143166.2262 133137.7073 118563.1062 45244.13918 61774.85536 59214.30971 11089.05839 10789.14536 8311.984121 0 6337.188143 1654.780893 0 0 0 0 0 0 365.173245 2.7 365.174 cyclofenil NA NA NA NA +VAR_1620 365.2766766 365.2765087 365.276789 548.2894355 548.0419147 548.7876075 23 17 6 7537276.146 7846866.196 8040656.071 7303696.091 7367229.673 7745041.248 7610300.601 7323092.361 4893016.932 5014798.626 5055985.382 2931782.345 3053813.451 3299195.752 2423300.973 2308610.073 2313905.79 2101545.256 2017059.714 1807503.598 1971480.464 2053681.385 1755279.197 365.2766766 0 0 NA NA NA NA NA +VAR_1623 366.0577322 366.0575312 366.0578405 93.97986825 93.72324871 94.39394965 16 16 0 1069490.72 823743.845 660436.3453 903160.6992 906697.471 903200.7082 893395.3099 873017.114 312381.9807 313319.8895 297725.9208 113565.4352 110681.9874 120874.6108 43075.05357 49850.38103 39322.81867 0 0 1082.374288 0 0 0 366.0577322 5.5 366.056 SCHEMBL8206828 NA NA NA NA +VAR_1624 366.1079997 366.10771 366.1081843 49.865904 48.3837738 50.84914202 14 12 2 200578.21 349571.1955 300777.2376 305704.6712 275951.8422 442007.4782 310484.3582 286030.1979 209611.7133 205521.4548 205060.295 127551.8934 179211.4788 146155.7744 94399.15263 91350.4191 127875.0744 44816.10754 48880.15479 54459.39923 21768.11636 11079.13224 17182.05942 366.1079997 0 366.108 NSC685125 NA NA NA NA +VAR_1625 366.263005 366.2626354 366.2631157 552.4000676 552.0032939 552.6590936 9 9 0 249897.059 250148.0415 235883.7787 229817.2213 225674.5705 268765.9586 228296.8768 221837.5069 114686.4649 92938.90211 100880.3907 49560.0746 40112.55256 39939.54612 10955.31916 10572.65583 23674.7245 0 0 0 0 0 0 366.263005 2.7 366.264 NA NA NA NA NA +VAR_1626 366.2799564 366.2775664 366.2801544 548.2794335 548.0312332 548.7876075 23 17 6 1381485.892 1477049.596 1631549.486 1435094.124 1415091.562 1520342.913 1518004.069 1361293.822 894522.8765 917425.4593 917243.9019 519764.5959 606002.9496 623786.7503 430866.2325 416924.6247 409912.5969 375230.2204 368483.3294 343068.048 331618.9203 367923.9451 312166.2919 366.2799564 2.7 366.279 AC1NSYJP NA NA NA NA +VAR_1627 366.9123567 366.9122015 366.9125445 47.69945109 47.6217667 48.22830779 10 10 0 664851.9615 754820.7197 520441.0086 648936.6054 644406.9735 730675.5172 678034.4965 607474.9396 371272.0511 380869.2796 433350.1211 239479.432 259762.8969 226285.9031 191390.0988 129768.6595 160651.6764 0 0 0 0 0 0 366.9123567 0 0 NA NA NA NA NA +VAR_1629 367.0610501 367.0609981 367.0612032 93.91666762 93.72324871 94.12771438 10 10 0 134470.6191 95914.99889 86748.94003 109496.3191 114637.0696 119220.0547 114586.7601 110055.5979 45681.97028 41155.30224 41179.58139 14638.29698 10127.21918 18941.61798 3144.107399 2093.26489 2848.988523 1369.074355 0 0 0 0 0 367.0610501 0 0 NA NA NA NA NA +VAR_1630 367.1491249 367.1489369 367.1492025 90.07018924 89.87327303 90.63368057 12 12 0 191003.1968 142364.9743 112236.8666 155212.0056 140900.8131 161671.4877 138785.9503 158367.385 79815.94857 74367.40828 72631.34478 30281.67457 41296.17984 31759.51672 20709.97805 17998.79959 21176.60096 0 0 0 0 0 1377.729698 367.1491249 0 367.149 2-Iodohexadecanal NA NA NA NA +VAR_1631 367.1491556 367.1490559 367.1493439 123.3111477 121.9299477 124.7587464 17 17 0 697942.7341 579920.6526 459163.978 561849.4696 606246.2385 590501.0888 553038.2675 551082.6569 271030.3955 280314.916 257727.3562 153975.7857 123252.9235 125611.717 62605.7635 53658.05818 56721.99377 0 0 0 0 0 0 367.1491556 0 367.149 2-Iodohexadecanal NA NA NA NA +VAR_1632 367.1491562 367.1489932 367.1493322 236.1665965 232.9063107 237.5241798 16 16 0 949383.3233 335925.8379 479425.9474 579693.4784 575560.4611 623932.0882 600045.8158 600203.0597 273925.4306 254032.74 253604.7105 118721.6257 121855.6026 125716.8847 40061.83843 42208.1838 48993.4403 0 0 0 0 0 0 367.1491562 0 367.149 2-Iodohexadecanal NA NA NA NA +VAR_1635 367.2082844 367.2080896 367.2088507 588.2291954 587.9842213 588.5647803 21 15 6 236572.7418 232279.128 229983.9488 242177.4959 231973.5148 173122.3063 204306.7035 241971.0333 127266.0493 160840.6411 149200.0833 144044.2979 157399.2835 149518.9988 145731.9705 126697.3932 130229.2457 121153.1753 132178.8093 140236.0684 150897.8051 133734.542 109435.4469 367.2082844 0 0 NA NA NA NA NA +VAR_1638 367.3032639 367.3031195 367.3034259 314.8975732 314.3648243 315.3214553 16 16 0 482632.5532 182227.2721 676338.0683 388405.2666 426212.0373 396682.5164 440697.3743 376787.5034 165434.5838 151919.8526 178733.142 80798.7088 87638.40925 69977.40553 49081.53378 39838.01466 40383.48351 1478.50686 0 0 1406.61701 1380.908163 0 367.3032639 0 0 NA NA NA NA NA +VAR_1640 367.9754812 367.9752068 367.9756852 69.85400446 69.69301892 70.3130701 11 11 0 144205.1846 131248.1648 125529.0414 147549.3169 125436.6451 138078.1882 131843.2371 144998.5224 76411.4714 76289.47748 67764.61197 19611.14098 26822.81044 25296.59705 12404.9938 5540.455984 2364.995713 0 0 0 0 0 0 367.9754812 0 0 NA NA NA NA NA +VAR_1641 367.9905189 367.9903363 367.9908172 53.06394579 52.06675937 54.69771729 17 17 0 1177522.381 932788.1638 1082460.859 1032970.122 1030486.185 954474.0031 920495.5217 1008133.817 829859.054 917970.758 964785.0217 693775.7898 635978.6813 688848.3179 331419.646 348945.6436 337637.6615 0 0 0 0 0 0 367.9905189 0 367.991 "Sodium ferric EDTA" NA NA NA NA +VAR_1646 368.1524818 368.1521711 368.1525348 123.1910067 122.7590971 123.4674936 10 10 0 109665.8656 94344.63092 68273.41279 95846.892 86806.38654 75389.05724 93454.06019 98651.29883 39448.90804 37372.38363 42902.07555 26062.63112 18520.82259 17578.86879 7208.279875 13568.92222 9926.60343 1370.093709 0 0 1192.679618 0 0 368.1524818 0 368.152 Desmethylazelastine NA NA NA NA +VAR_1650 368.2787187 368.2785561 368.2788578 582.5872377 582.2453798 582.8945213 17 17 0 3550285.736 3021461.564 2367800.855 2713466.237 2618517.636 2802004.412 2792305.901 2754172.578 1309245.713 1278891.362 1271652.906 505548.4827 557874.2654 529218.9724 223445.8807 208012.7843 250379.9218 0 5023.848558 9142.080246 0 0 4232.678578 368.2787187 0 368.279 tetradecadienoylcarnitine NA NA NA NA +VAR_1652 368.9595003 368.959225 368.9596723 342.7303374 342.2122242 343.2379804 17 17 0 314953.2935 329427.5702 342748.5365 340137.2822 320729.1158 324889.6516 304498.0227 313158.9943 263652.4061 283348.7446 310699.4811 188766.8748 199254.5794 231798.2097 112795.184 129573.8693 139016.5891 0 0 0 0 0 1777.375418 368.9595003 0 0 NA NA NA NA NA +VAR_1654 369.111309 369.1111193 369.1114211 126.1977949 125.8012908 127.5040325 11 11 0 152324.8628 165829.7985 132550.4953 164669.8759 186326.2499 189434.242 155111.5803 161012.5182 68125.15563 80779.65136 69963.64927 32315.24573 19660.0759 18287.13416 3916.049479 10238.7031 4974.450552 0 0 0 0 0 0 369.111309 0 369.111 "penicilloyl V" NA NA NA NA +VAR_1660 369.282068 369.2819196 369.2824109 582.57057 582.224166 582.8945213 14 14 0 625630.7719 559641.4389 482552.2934 454376.5353 502532.6708 537068.0733 550910.3407 520382.7396 240979.55 226820.5352 232225.5765 96772.32356 81789.80988 86331.24185 41215.0159 38937.44037 33539.49789 0 0 0 0 4951.778141 0 369.282068 0 0 NA NA NA NA NA +VAR_1662 370.1211496 370.1209986 370.1212398 378.9606484 378.6865684 379.3839576 11 11 0 206945.9479 189223.5928 149078.237 181056.4699 171382.1762 170651.8297 183615.2913 190965.6432 82352.5997 85388.29106 80990.04922 38785.94368 43294.8885 34261.14774 22007.51622 21975.76146 16101.17747 0 0 1745.31444 0 0 0 370.1211496 0 0 NA NA NA NA NA +VAR_1665 370.2943194 370.2940775 370.2945651 724.7242127 724.2018132 725.0472298 14 14 0 2413390.458 1844082.349 1262190.772 1453726.874 1405568.392 1540420.817 1552281.905 1486753.608 547990.7629 578979.6337 519720.7544 156892.6421 152301.6909 195472.0609 84725.89343 49114.83021 84462.22659 24436.22928 26296.38426 25008.78564 12001.16887 16077.39273 26659.07344 370.2943194 2.7 370.295 myristoleoylcarnitine NA NA NA NA +VAR_1666 370.2943868 370.2943036 370.2945589 615.6525614 615.232621 616.0517697 17 17 0 6597477.891 5086633.765 3651285.675 4601818.966 4476787.607 4704257.475 4635256.257 4572357.422 2150202.699 2106525.267 2181516.944 946552.0041 825386.4005 846160.4015 272581.8306 266482.4152 274164.7411 0 0 2678.83806 2631.053274 0 0 370.2943868 2.7 370.295 myristoleoylcarnitine NA NA NA NA +VAR_1667 370.7346893 370.7342008 370.7352875 366.0731874 365.7778907 366.5185481 22 16 6 324050.7841 316767.2521 311696.0581 297239.3834 351937.4071 315572.3392 330954.7042 349281.2531 250000.3869 265881.373 247051.7372 200631.8332 216515.3823 203623.8183 191578.9124 195639.9306 210326.3955 203983.2339 184519.3461 200570.4553 174853.4381 160586.9045 169189.5486 370.7346893 0 0 NA NA NA NA NA +VAR_1668 370.7401219 370.7399851 370.7403027 47.62888722 47.14467116 47.70300973 16 16 0 2414870.576 2462742.592 2494159.218 2393215.254 2535333.851 2177311.392 2582335.705 2585110.916 1603868.516 1646847.843 1690965.834 1045870.885 983206.8041 935417.8995 595406.4253 598954.7396 665954.1362 0 0 0 0 0 0 370.7401219 0 0 NA NA NA NA NA +VAR_1671 371.1304063 371.1301729 371.1306079 364.9748279 364.6319496 365.5292176 22 17 5 75822.15651 81737.92239 86930.86963 78526.32038 91831.94646 70118.09777 82587.97688 99445.32627 60780.57646 64771.84366 75094.98512 65286.23776 60426.34737 60070.65339 67372.95111 61692.32815 53292.7347 55210.78144 63583.37839 60349.37944 56168.71378 57014.63902 45486.44954 371.1304063 0 371.13 "MORANTEL TARTRATE SALT" NA NA NA NA +VAR_1672 371.2267208 371.2260441 371.2271647 310.3446155 309.9011822 310.7264185 24 17 6 747754.104 1146988.963 773821.4713 955730.6858 955923.6438 980960.1379 955508.5457 966255.5661 632262.4744 598667.4393 632842.5403 463566.7325 430322.7017 428801.362 362008.4509 362584.4965 382087.7252 319597.0115 303568.4438 302186.8411 280583.0519 296975.6494 283325.9891 371.2267208 0 0 NA NA NA NA NA +VAR_1673 371.2976458 371.297438 371.2977632 724.4945566 723.7229315 724.9931344 10 10 0 468887.5408 318691.3091 228490.9587 227914.5261 228695.3366 294077.3828 298940.9641 311684.4279 104620.9248 101375.6502 122034.2769 28202.84119 10027.07926 19106.19943 3890.772671 8723.083732 3762.091966 2653.783454 0 0 0 0 0 371.2976458 0 0 NA NA NA NA NA +VAR_1674 371.2977024 371.2970177 371.2980666 615.6766214 615.232621 615.8489815 14 14 0 1330572.276 1098449.733 743201.7989 934099.0681 904480.9611 972508.633 865562.1266 923874.0284 399709.7942 367330.4999 446376.7234 159119.6314 156239.2813 163004.9356 58829.38833 54608.50604 51374.22729 0 0 0 0 0 5518.629558 371.2977024 0 0 NA NA NA NA NA +VAR_1675 371.3260377 371.325896 371.3261577 613.8247469 613.5357396 614.1763777 23 17 6 2294324.808 2181402.706 2143362.962 2191405.027 1998140.834 2205364.501 2167687.92 2110119.648 1615077.521 1662096.137 1626170.132 1272291.165 1306224.948 1249286.962 1218775.726 1186537.523 1149631.998 1169908.677 1126271.556 1006607.776 1082106.381 1085820.191 1116988.567 371.3260377 0 0 NA NA NA NA NA +VAR_1676 372.0657315 372.0656128 372.0658671 94.15481324 93.72324871 94.67837576 17 17 0 285495.653 267775.725 194734.216 246863.7015 247216.9996 259945.3571 270269.2495 249190.2863 134202.496 135471.6482 129013.7677 67726.56708 69788.75563 77873.50269 33596.75505 25266.6675 32078.74012 0 0 0 0 0 0 372.0657315 0 372.066 Metcarbatone NA NA NA NA +VAR_1678 372.1577615 372.1576556 372.1579142 414.1910833 413.7569019 414.4581004 17 17 0 10165198.65 9486728.249 6721082.67 8918580.499 8819475.833 8605941.846 8805113.854 8496024.308 4052792.633 4280916.957 4147006.311 2109349.192 2176478.138 2115616.697 1091466.961 1042217.219 1044352.261 0 0 0 0 0 0 372.1577615 0 372.158 200484-11-3 NA NA NA NA +VAR_1679 372.2300675 372.2297033 372.2303073 310.2482546 309.7644058 310.6264872 23 17 6 111843.8692 182102.6035 124962.2086 138761.4391 126360.5024 136724.4579 123941.7899 149090.7555 81656.47879 80399.14118 93684.08172 60874.62962 74000.83191 65649.74837 49739.4326 51936.63645 59222.11974 44891.1107 44029.48917 48729.56935 44644.08735 49858.47846 40318.77551 372.2300675 0 372.230 Ganglerone NA NA NA NA +VAR_1680 372.3100071 372.3099038 372.3102457 648.4096432 648.1193045 648.6046513 16 16 0 1850454.586 1330321.254 843546.0555 1274757.096 1207289.199 1237196.668 1263666.88 1169319.993 519938.128 530816.6579 561031.6583 218188.371 212485.3276 221439.4523 100399.0865 80454.27024 82931.35539 2767.604704 5941.273344 9360.165194 8943.701367 4196.131789 0 372.3100071 2.7 372.311 Myristoylcarnitine NA NA NA NA +VAR_1681 372.3293676 372.3287329 372.3295156 613.872438 613.5631243 614.1763777 23 17 6 425488.4721 427264.253 441611.7678 453296.3948 390150.5814 402208.8246 421840.3027 391742.0686 287215.6107 338330.946 314267.2331 235565.7803 239110.8662 248272.9853 220602.5627 228158.2615 225740.3473 245289.8057 209813.1744 206728.608 218013.5233 181799.0019 198170.8616 372.3293676 0 0 NA NA NA NA NA +VAR_1682 372.3463975 372.346265 372.3465832 708.7193778 708.4380469 709.329708 23 17 6 1416727.027 1247732.388 1734808.371 1460542.252 1440694.776 1385300.7 1294612.219 1265507.029 1067728.751 1081569.083 1246923.843 1108128.005 923623.4144 1112046.093 847357.2035 941689.3268 864026.3529 762849.3901 819673.5418 668999.137 929455.8191 756080.8391 891092.4746 372.3463975 0 0 NA NA NA NA NA +VAR_1683 372.3464179 372.3462482 372.3465715 679.6493325 678.9834025 695.1723766 16 10 6 134818.4897 1167477.848 261044.9973 574184.8537 673727.7373 566160.8247 571391.4091 564842.9453 306776.8491 480908.9518 540794.5012 394392.654 375072.1315 356522.4507 170613.3366 175737.4628 157592.635 149528.3374 144054.5921 126778.4218 120654.8424 134409.8648 144461.9585 372.3464179 0 0 NA NA NA NA NA +VAR_1684 372.7371885 372.7370226 372.7372985 47.6217667 47.09213585 47.70300973 17 17 0 5585609.339 5346708.53 4654123.57 4703284.743 4654094.45 5145795.954 5354006.206 4720972.136 3065813.471 3246298.702 3695988.414 2075366.245 1958222.6 1951504.31 1234409.951 1237157.028 1320305.297 0 0 0 0 0 0 372.7371885 0 0 NA NA NA NA NA +VAR_1685 373.1609651 373.1581596 373.1612637 414.003003 413.7569019 414.3211897 15 15 0 1995553.079 1998627.441 1330633.654 1692961.602 1821723.733 1829122.725 1805657.248 1717604.115 795446.4809 811127.4486 830757.5243 399201.8416 411472.8155 385068.3958 189910.9748 211340.5812 173723.0933 1665.644947 1465.21178 0 1495.127818 0 0 373.1609651 0 373.16 "B 800" NA NA NA NA +VAR_1686 373.2704958 373.2703454 373.2706443 680.132351 677.800412 681.5263548 23 17 6 629195.7215 927251.4264 823977.8391 746634.8642 681379.251 783760.9648 751355.509 717228.3454 614206.2221 601224.9985 587149.663 533057.9762 504372.9335 563715.3946 467914.0397 464062.889 466378.2355 463786.7065 462573.3286 424160.3453 388904.1345 436499.5826 489489.2074 373.2704958 2.7 373.269 "Sa 50" NA NA NA NA +VAR_1688 373.3133461 373.3132409 373.313479 648.3592186 647.9064722 648.5334166 11 11 0 372674.8154 245163.4043 189738.1704 214637.0711 236876.1895 270575.595 281809.7005 232504.6156 95767.73464 90600.36559 98838.5331 40338.76178 29563.39399 42861.65927 6401.746656 10052.70242 12419.67879 0 0 0 3245.361318 0 0 373.3133461 0 0 NA NA NA NA NA +VAR_1689 373.3497709 373.3495573 373.3499087 708.658927 708.1375189 709.329708 22 16 6 239049.7703 207946.6143 368887.086 256968.7439 252578.9163 253142.0426 301873.8741 303719.6307 229960.0657 189018.208 231982.3384 173427.0133 175918.7849 188462.9807 169877.0961 176265.5404 137030.0991 132950.5588 150067.8757 208706.765 187415.8059 150192.3587 203481.8348 373.3497709 0 0 NA NA NA NA NA +VAR_1692 374.1545683 374.153818 374.1549317 414.0294374 413.7569019 414.4581004 17 17 0 3264500.663 2974007.022 2136414.932 2727548.084 2820467.719 2656470.552 2770723.581 2750507.652 1232922.009 1341222.287 1363949.314 652568.5107 647919.3555 661571.3847 283283.0009 300206.3241 291941.424 0 0 1421.168516 0 0 338208.0967 374.1545683 5.3 374.153 SCHEMBL8500260 NA NA NA NA +VAR_1693 374.3020946 374.3019331 374.302269 771.0357762 770.5905784 771.443371 23 17 6 677480.0871 535219.3164 887215.096 649967.706 674918.5945 568121.9357 607052.5026 705342.1419 353410.2135 338961.1338 403552.7986 324113.8346 368016.6283 281097.3804 321211.9559 235151.3283 259022.5704 214929.6996 279390.3443 236132.6036 251892.4999 228493.8616 291639.482 374.3020946 0 0 NA NA NA NA NA +VAR_1694 374.3256954 374.3254363 374.3258401 644.5105323 643.9240294 644.9596533 23 17 6 200854.1556 169355.108 234962.0482 173622.7211 192042.7252 170569.9388 213536.0897 193035.2714 137942.4975 188670.581 133789.1841 136575.8932 144056.7233 137623.3057 125010.9997 116568.6024 127593.7213 108839.5623 124895.616 111337.2075 103852.1439 128134.2725 127459.025 374.3256954 0 0 NA NA NA NA NA +VAR_1695 374.3620456 374.36192 374.3621854 725.008961 724.2266245 725.344416 16 16 0 10793.72963 4359631.005 364877.8812 1783194.098 1739874.812 1880539.734 1788227.398 1809465.883 791155.8903 869999.2205 765204.4048 395798.6468 360427.4447 394530.4008 190665.8051 165271.868 148442.8575 3040.750147 10333.13948 0 0 0 4616.515875 374.3620456 0 0 NA NA NA NA NA +VAR_1696 374.7342243 374.7340555 374.7343346 47.62862587 47.14467116 47.70300973 17 17 0 4235532.396 4240597.694 3652503.252 4112464.16 4449636.097 4098800.691 4411378.817 4001767.051 2675117.7 2741174.982 2916443.425 1642006.746 1585827.788 1624096.225 961579.5639 986276.9556 1043061.507 0 0 1300.197303 0 0 0 374.7342243 0 0 NA NA NA NA NA +VAR_1698 375.1570107 375.1552528 375.1581016 414.1102603 413.7569019 414.3711141 14 13 0 624724.755 596129.1467 415161.2288 516394.6911 490126.7614 521717.0697 560491.1032 460158.22 228268.4427 238806.0144 242733.5765 113047.9726 132723.5077 114304.4135 61364.51437 50677.71412 52097.4813 0 0 0 73008.72869 64432.23508 47421.52872 375.1570107 0 0 NA NA NA NA NA +VAR_1699 375.2497516 375.2496141 375.2499541 724.7580205 724.4524286 725.5476197 18 17 1 3434113.481 2631503.907 1738149.245 1936268.197 1818332.839 1884527.526 1817107.533 1908453.695 884942.4645 842270.5425 826935.4968 301657.0155 274847.6723 321929.4409 103440.8034 130578.5968 123729.0185 78448.17238 64734.79956 73907.42114 73399.06832 96715.54308 72344.49049 375.2497516 0 0 NA NA NA NA NA +VAR_1700 375.3653307 375.3650133 375.365486 725.0342179 724.7177246 725.53272 10 10 0 0 842831.0087 84913.77068 409830.6797 378253.7598 397081.4896 358400.0489 387324.1084 174659.5202 187523.3237 175810.9522 69326.24678 71212.1674 71084.4558 23778.19336 33028.02484 27446.26074 0 2532.309044 0 0 0 0 375.3653307 0 0 NA NA NA NA NA +VAR_1701 376.2530963 376.2529519 376.2533064 724.7307007 724.1764112 725.5880981 11 11 0 653613.1178 470550.6273 341071.0891 384597.6867 318178.3672 359784.1214 363616.228 367127.7768 128178.2957 179972.8298 122350.3084 24575.64036 30822.02239 47444.34116 20582.87659 16200.57889 6358.656594 8053.130037 6054.940914 0 8817.392256 0 10929.48148 376.2530963 0 0 NA NA NA NA NA +VAR_1702 376.3177517 376.3176292 376.3181193 758.0428687 757.6533166 758.4491092 23 17 6 1003364.197 847589.8032 1222745.038 909477.9938 1029268.979 980019.5133 914253.9394 929539.032 737601.0547 714104.4715 708755.0404 667207.3304 694156.4705 561123.068 526548.6144 557575.247 557303.6772 497129.8371 551989.6755 444976.355 591457.5761 446753.0062 433294.1836 376.3177517 0 0 NA NA NA NA NA +VAR_1703 376.7312275 376.7310837 376.7313345 47.6303325 47.14467116 48.09798395 14 14 0 1821721.959 1844988.772 1641484.843 1799402.811 1703985.195 1688086.01 1723797.786 1769616.035 1105429.353 1062941.14 1037579.595 613628.9428 688866.84 595960.2131 378147.7288 429886.0564 429479.0333 0 0 0 0 0 0 376.7312275 0 0 NA NA NA NA NA +VAR_1704 376.911833 376.9116663 376.9119365 55.74836202 55.23675055 56.23543285 10 10 0 213414.8939 143944.9604 269526.2166 238908.0193 228652.5148 191916.197 261063.3642 267502.1786 94401.91886 96003.31922 97809.11074 34166.05498 24126.72405 22302.65135 5244.031746 1848.701257 1974.640158 0 0 0 1763.711229 0 0 376.911833 0 0 NA NA NA NA NA +VAR_1708 377.3253336 377.3251131 377.3254836 780.9802817 780.6034527 781.3646189 26 17 6 906780.1071 1042267.704 1097419.887 964696.9544 804716.4547 956356.0039 1019221.232 954475.7604 776478.176 787158.8957 817269.5568 771935.0806 712058.1935 726120.985 750654.9241 727405.5826 749068.4613 766196.5081 689399.6459 538856.507 611545.906 545001.0523 702407.8372 377.3253336 0 0 NA NA NA NA NA +VAR_1709 378.239539 378.2394074 378.239689 573.1863508 572.7031398 573.3744871 11 11 0 603247.9265 425104.8915 314783.8507 384100.4972 352578.2994 371063.1042 381997.0229 381733.9425 164693.4146 159145.4683 157781.6372 57078.41947 48595.92756 38242.95006 6101.270345 9376.37818 14542.78063 0 0 0 0 1638.598854 0 378.239539 0 0 NA NA NA NA NA +VAR_1713 378.9285215 378.9283509 378.9286808 62.20270257 61.70111613 62.25767096 13 12 0 301436.6234 204189.2471 204496.0388 238276.7724 294847.9883 248268.2575 298798.6685 274008.1875 108617.1617 120132.2583 124411.0263 59314.54971 52911.31126 63527.11952 13537.53959 15514.95486 9136.909932 0 0 0 0 0 0 378.9285215 0 0 NA NA NA NA NA +VAR_1718 379.2480404 379.24786 379.2488158 366.0499204 365.8087577 366.2033328 12 10 2 127907.3606 111483.6999 145743.7253 151915.4883 154631.7989 140999.3383 118854.4138 162199.552 108966.2435 96744.83836 110455.1866 98551.61202 91549.7822 80924.94664 73470.88347 77662.70706 79389.76164 59711.81002 82045.04365 71933.57469 74888.78021 62889.32442 71576.1134 379.2480404 0 379.248 1,9-DIDEOXYFORSKOLIN NA NA NA NA +VAR_1720 379.3045807 379.3042853 379.3047474 673.1883983 672.6225391 673.5362066 23 17 6 698853.9532 672251.7739 729784.1449 632527.9708 581891.3463 604018.4994 592989.5876 621267.1927 469787.7711 456490.7677 473771.7749 424819.4937 408712.0051 396459.7931 309154.1387 305512.9657 307069.1273 345990.5645 311595.3231 329029.6165 294979.836 275224.8746 301149.1773 379.3045807 0 0 NA NA NA NA NA +VAR_1722 380.0943279 380.0942413 380.0944252 143.0717221 142.5900792 145.255343 11 11 0 120632.5645 109406.07 69217.4411 106250.275 108494.7389 106751.5169 109130.0594 103629.9772 52153.94382 47186.00698 50236.12961 16761.21508 17338.78377 15101.83124 5653.420659 2804.467504 8120.911015 0 0 0 0 0 0 380.0943279 0 0 NA NA NA NA NA +VAR_1724 380.1424869 380.1423802 380.1425577 756.2196244 755.8513925 756.4205682 10 10 0 89561.41674 777855.7641 382704.656 404497.3643 320849.4308 355820.6964 356105.6851 414531.6744 119232.947 110419.6331 110033.254 38146.06081 35480.0333 34768.5651 3516.281223 0 0 0 0 5029.477239 20412.56019 4268.999098 2597.629266 380.1424869 0 380.142 AZD1208 NA NA NA NA +VAR_1726 380.2551504 380.2543021 380.2556618 614.1691096 613.8614622 614.5676598 14 14 0 1543025.63 998999.9848 745983.5683 1066992.626 920699.2961 966812.5445 1005863.183 992587.8701 364421.4217 401683.1286 364398.823 140229.1098 160448.8864 122947.3936 49098.92851 52561.65218 51174.22087 14680.24302 5450.276698 2960.671906 13995.27082 6724.114904 0 380.2551504 2.6 380.256 "Sphingosine 1-phosphate" NA NA NA NA +VAR_1731 381.2506071 381.2503888 381.2507445 548.2794335 548.0419147 548.6067672 23 17 6 618045.739 709795.9664 687608.9681 670040.3094 624800.2951 721710.6883 701470.2454 625449.2861 575268.5158 575912.0444 535337.8263 364263.802 412360.2963 418811.7089 338590.2261 311845.8227 315385.1459 290910.6802 302103.5543 224345.8689 221625.8621 233962.4729 259914.0993 381.2506071 0 381.251 "Fen Phen" NA NA NA NA +VAR_1733 382.0210555 382.0207767 382.0212434 94.10603132 93.72324871 94.53905525 15 15 0 219151.2119 195820.8467 165312.3882 192317.2166 177739.3314 207867.8308 202029.3009 211577.0225 118553.669 118535.4684 123973.519 62158.9514 68137.25697 73325.09145 36483.81375 30285.54306 38934.74419 0 0 0 0 0 0 382.0210555 0 0 NA NA NA NA NA +VAR_1735 382.8362663 382.8361635 382.8365714 65.46060797 62.27461815 65.96964525 10 10 0 142363.2978 91088.65821 268974.5521 133915.2997 187199.9358 162893.4074 154415.8532 185722.0991 96223.12341 93176.26818 92725.84385 26012.83443 28257.42929 21024.08286 4498.453901 3288.704519 1544.185024 19806.89845 10549.60109 11279.68318 9009.508544 12037.44142 7557.368306 382.8362663 0 0 NA NA NA NA NA +VAR_1736 383.1151691 383.115013 383.1152831 49.30559435 48.89927503 49.83809999 17 17 0 1084191.118 1991009.085 1070985.723 1638100.769 1558264.216 1505354.777 1647087.031 1597978.586 967350.1184 895035.8122 921424.194 793191.5117 766635.5995 732394.1594 684305.4347 637385.6137 644209.7507 1220.652245 0 0 0 0 2444.638742 383.1151691 0 0 NA NA NA NA NA +VAR_1740 384.1141359 384.1140457 384.1143099 161.8189806 158.7229433 164.2200801 15 15 0 215878.7611 188262.4826 155987.54 194505.855 186348.34 193182.1845 188157.4778 174336.959 73755.32866 71484.87122 78122.41346 33780.60716 37036.14184 32541.01516 12733.10491 7701.864829 16860.60786 0 1118.583192 0 0 0 0 384.1141359 2.6 384.115 Succinyladenosine NA NA NA NA +VAR_1741 384.1732061 384.1730983 384.1733206 423.6728147 423.4770201 423.9661565 17 17 0 4647476.147 4384535.488 3096011.772 4107885.818 4076542.968 3994911.933 4155151.059 4094933.815 2008242.625 2006969.077 2016624.687 1014223.609 1001002.061 945160.9417 458336.2611 478286.5502 475102.6983 3174.51751 1590.890879 0 0 1422.327483 1503.31048 384.1732061 2.6 384.172 MMB-FUBINACA NA NA NA NA +VAR_1744 385.0836243 385.0835393 385.0838002 126.1216567 124.6991713 127.5040325 13 13 0 365103.833 370078.6408 269948.9445 304996.6831 331101.2697 320938.7393 313127.6536 347467.882 137832.7163 150826.0078 153077.0435 44707.19895 63014.38895 62139.62718 13804.60148 19713.01043 14000.83876 0 0 0 0 0 1132.230519 385.0836243 0 0 NA NA NA NA NA +VAR_1745 385.1764904 385.1745358 385.1767164 423.6728147 423.5192287 424.0273123 17 16 0 999703.621 1003383.437 664393.3065 902118.138 793049.5833 859878.4132 852779.6524 837572.1924 420171.5384 400351.9576 378867.151 200632.4407 193198.7693 194245.1983 93421.05432 106649.333 92513.18428 0 0 0 1459.560101 0 0 385.1764904 0 385.176 Toborinone NA NA NA NA +VAR_1746 385.1824624 385.1822814 385.1826805 452.0851288 450.9678522 453.3793222 22 17 4 233772.8704 242068.5826 281622.0178 266974.0952 266256.0859 221771.4013 245257.2451 245590.1406 189457.6546 208971.6568 195803.2548 127700.9124 131225.644 142762.7125 75445.00097 88425.8791 91005.4023 73191.82961 69146.50004 101580.6176 84649.46988 91909.68781 53709.58738 385.1824624 2.6 385.181 AC1L9Z8Y NA NA NA NA +VAR_1747 385.206005 385.2058837 385.2060884 314.3007527 313.5867455 314.8238591 21 16 5 95951.46006 82773.13046 81018.82376 93606.19151 89068.23741 84350.82177 99675.03252 102946.4491 55976.99557 63272.8631 63358.73798 57179.41767 39448.77771 48957.25779 32553.22816 47712.46692 38530.70472 38003.49726 28059.54567 31131.30805 33460.59424 37953.28826 32875.81606 385.206005 0 0 NA NA NA NA NA +VAR_1749 385.2916026 385.2914816 385.2918311 747.6301935 747.293498 747.9548705 23 17 6 779943.1999 713053.8368 763827.0815 627490.7816 701638.0882 1025089.209 883166.8997 668827.7536 583841.7662 556091.3539 599190.6023 534942.2208 559223.5488 557321.8069 484139.3459 566544.5516 509644.2244 512481.7696 556922.6655 441149.9303 507521.1479 487419.0402 555517.033 385.2916026 0 0 NA NA NA NA NA +VAR_1752 388.2532791 388.2530292 388.2534063 310.2482546 309.8556181 310.6356766 23 17 6 1970147.853 3082485.397 2009917.943 2493871.943 2484250.876 2518562.25 2552479.937 2563787.22 1592520.753 1603895.725 1619802.751 1205666.02 1207092.052 1212783.024 1047993.426 985567.8007 1009709.169 848131.9668 872042.2489 834228.1729 758617.8156 772460.3032 810379.2393 388.2532791 0 0 NA NA NA NA NA +VAR_1753 388.304892 388.3048065 388.3050285 586.9998465 586.8192493 587.5114527 11 11 0 253503.4733 187902.2415 154854.3037 180246.1631 183628.0147 178464.6206 205832.255 146818.5196 74298.71769 82931.26325 89996.14745 23439.48492 30128.12345 25809.86268 10828.49198 16312.13191 7704.12414 0 0 0 0 2319.629658 0 388.304892 0 388.305 2-Hydroxymyristoylcarnitine NA NA NA NA +VAR_1755 388.7110649 388.7108872 388.7111978 47.63473053 47.08506903 47.70300973 10 10 0 735625.5229 895631.7232 757833.2515 679623.1194 759859.5723 703254.6261 761549.4397 837612.5966 400707.5266 450816.8415 430827.6907 253275.0131 215937.4249 243092.7557 127266.9876 173999.4496 172328.8016 0 0 0 0 0 0 388.7110649 0 0 NA NA NA NA NA +VAR_1756 389.1617892 389.1614334 389.1618189 490.642772 490.3432047 490.7006347 11 11 0 603788.7225 475275.7459 378949.5731 477425.6046 487968.7654 449430.888 473016.2238 433137.1039 216493.9517 240311.0169 202541.0758 116626.3469 89464.16571 92834.92364 51470.56494 47903.00223 43520.74054 0 0 0 0 0 0 389.1617892 0 389.16 Azt-cds NA NA NA NA +VAR_1758 389.2565472 389.2561729 389.2567425 310.2047615 309.6185974 310.7264185 23 17 6 314845.1331 484557.4021 303783.6319 377154.4329 386785.7077 388533.4843 412762.3971 397109.8367 251405.99 247386.9648 247187.9745 186213.6797 188347.0981 172453.0659 143277.1059 141348.0136 145591.3789 121213.9046 128283.1535 122905.354 109139.2449 110351.9979 120716.135 389.2565472 2.6 389.258 Galeterone NA NA NA NA +VAR_1761 389.9724627 389.972306 389.9725934 52.61327429 51.99111582 53.59072216 17 17 0 1223269.087 1036482.232 1089289.685 1019641.197 1125635.388 1030204.888 1063970.107 1052701.071 755442.3876 762126.7065 865613.3892 509561.2194 514618.8146 523557.9528 214634.7012 213913.1572 212986.2375 1217.527325 0 0 0 0 0 389.9724627 0 0 NA NA NA NA NA +VAR_1765 390.6556783 390.6555813 390.6558336 230.419953 230.0657074 232.1192316 9 9 0 84898.55373 80496.50963 52913.6657 75114.83613 66636.90224 79161.80984 67364.55098 66836.51149 40633.21943 27178.31513 34114.96492 16230.52561 20606.90715 15778.12313 7025.400647 5334.351783 2885.288933 0 0 0 0 0 0 390.6556783 0 0 NA NA NA NA NA +VAR_1768 391.2834548 391.2833232 391.2836387 874.8245737 873.9966976 875.182115 14 14 0 522455.8358 430526.4033 215398.006 536063.4582 412899.4778 492715.5299 431612.0098 441124.4321 171691.9984 185241.437 182689.468 106592.6814 102526.5366 125309.1044 95230.26029 71183.44023 86335.422 38032.13132 53939.25142 66680.97964 18365.55735 39977.2041 71793.32151 391.2834548 2.6 391.284 "3beta,7alpha-Dihydroxychol-5-en-24-oic Acid" NA NA NA NA +VAR_1772 392.0724601 392.0723502 392.0725843 294.9490422 294.7014963 295.3269136 11 11 0 531122.1698 452223.0085 294899.8047 455558.0151 473674.4144 423834.9119 456467.1638 436414.9418 195480.1409 189677.6248 194825.6146 92605.22982 88580.40744 91973.99685 40446.68657 38935.39039 46745.45818 0 0 0 0 0 0 392.0724601 0 0 NA NA NA NA NA +VAR_1773 392.1071187 392.1070062 392.1072623 216.9133391 213.3488631 219.2668363 14 14 0 172635.621 237253.3306 213515.787 219177.4601 223861.6586 205871.8819 215516.4021 201425.7496 93415.86856 91582.57719 81385.97705 38858.35004 30289.59121 43178.17898 13935.7688 16827.11719 13715.05184 0 0 0 0 0 1169.910201 392.1071187 2.6 392.106 Tonabersat NA NA NA NA +VAR_1775 392.7477948 392.7475797 392.7479148 370.467119 370.1527376 370.7265387 19 14 5 303101.6878 212721.0963 271565.0675 315078.3762 307944.9679 257079.7016 289455.9261 288910.3038 221554.779 187766.0881 227980.3814 205735.5187 189928.3514 190996.6566 177437.9296 163496.1759 144643.9449 144607.4776 144848.7617 153182.5436 152248.9671 147208.0856 138596.7564 392.7477948 0 0 NA NA NA NA NA +VAR_1778 393.3079634 393.3078208 393.3081068 613.8614622 613.5631243 614.2233588 23 17 6 1955093.961 1954041.649 1920766.871 1623666.429 1781610.881 1725270.372 1781937.895 1661494.58 1059770.061 1050045.27 1076252.134 728934.084 736455.9244 710299.8951 649580.209 631283.8736 617953.6739 645337.278 575122.1807 720268.3342 660962.8574 736483.0942 570897.3629 393.3079634 0 0 NA NA NA NA NA +VAR_1779 394.0736214 394.0733999 394.0736898 251.1384648 250.714447 251.6937912 11 11 0 198859.2814 146432.3064 113068.652 153502.2041 167844.2313 125973.6119 152379.8819 153104.6457 69866.21619 77262.81994 65851.37635 38369.61775 39943.29738 30631.99783 10142.54113 8059.300057 8939.132037 1538.28916 0 0 0 0 1366.248209 394.0736214 5.1 394.072 LORZAFONE NA NA NA NA +VAR_1780 394.104146 394.1039817 394.1041798 217.386091 216.6387359 219.2668363 9 9 0 48869.68192 63217.3206 75424.2135 69515.55926 49099.10753 61640.51546 64648.82857 55171.73811 19296.49373 29213.83817 26920.21904 4984.950938 3794.434492 5954.465929 1901.107574 959.978928 0 0 0 0 0 0 0 394.104146 2.5 394.103 Rubitecan NA NA NA NA +VAR_1781 394.2942951 394.2941982 394.2946319 611.9166554 611.4204497 612.0334847 10 10 0 581160.3829 468266.5399 332603.011 393624.7218 406340.6579 440896.2762 444004.0066 430400.1438 180347.0128 185172.9169 192029.3865 63125.51752 62985.2663 58304.68209 6558.297751 16325.42151 12446.47097 0 0 3260.046478 0 0 0 394.2942951 2.5 394.295 "Perhexiline maleate" NA NA NA NA +VAR_1782 394.3112524 394.3103497 394.3114889 613.7631561 613.4823341 614.1303843 20 16 4 374955.745 423631.6799 327672.2761 309036.2618 266109.152 359668.4638 387020.7196 345788.5691 202673.9557 209570.0629 218248.1881 130692.9352 140133.0137 127129.0172 116255.8205 122620.6075 106407.4699 136932.654 103055.282 127729.9313 116650.8666 144803.1309 110031.2525 394.3112524 0 0 NA NA NA NA NA +VAR_1786 395.1327478 395.1325332 395.1329718 389.3612213 389.0667602 389.6920672 16 16 0 523495.5762 510094.4523 361672.6878 473009.4016 475654.3359 453190.4555 488979.6344 471398.205 229210.1657 191086.8333 204002.7288 100171.7982 97487.23353 95761.26863 38716.54982 51516.77322 35295.16906 0 0 0 0 0 0 395.1327478 0 395.133 Aloesin NA NA NA NA +VAR_1789 395.2759014 395.2757424 395.2766684 711.3254631 710.7267158 711.8020652 18 15 1 731551.9262 827920.2788 770279.7441 872222.7433 840984.1218 877095.3042 798585.322 873428.4948 814579.1005 832270.1419 604847.3473 659107.6914 686844.3491 608191.6826 416716.3564 409949.1136 454766.4717 217946.2566 251278.4734 311824.6235 163326.4068 220957.9632 157418.5572 395.2759014 0 0 NA NA NA NA NA +VAR_1795 396.1360909 396.1358047 396.1362222 389.3187229 389.0667602 389.7041942 9 9 0 75557.92929 85484.48574 68860.53735 92091.73988 88255.15393 97663.45074 78810.53627 75131.21748 35007.27361 36421.56467 44713.08031 13344.2801 15557.18198 17539.44116 2795.715966 2700.298438 3928.09585 0 0 0 0 0 0 396.1360909 0 0 NA NA NA NA NA +VAR_1798 396.3099674 396.3098142 396.3101148 629.8887161 629.2684422 630.1890101 12 12 0 530196.4293 415996.901 308317.0402 356341.978 363737.7077 367872.9551 361388.982 394180.0351 159564.9259 163690.208 145778.7971 55344.77947 59231.55729 73812.48746 23455.08574 16641.92175 18860.80974 0 0 0 0 0 0 396.3099674 2.5 396.311 9,12-Hexadecadienoylcarnitine NA NA NA NA +VAR_1799 396.3311005 396.330996 396.3312769 673.0872596 672.2975374 673.5152851 22 16 6 1140429.899 1253400.314 1227093.057 1059136.478 1015567.792 1054054.008 1078914.72 1069143.154 881377.7897 806994.1415 877936.1596 740442.7221 698148.2408 676437.9312 537663.9301 528928.7509 576556.6879 547160.639 554980.0049 582961.6992 515596.0479 474746.1383 534344.2368 396.3311005 0 0 NA NA NA NA NA +VAR_1801 397.1101932 397.109947 397.1104008 126.3447022 125.5803193 127.5040325 11 11 0 128219.1999 138001.8453 99550.30402 112949.4407 133703.9328 138688.1085 118618.9914 123014.4629 66702.04694 59112.76056 71925.56673 15174.34372 12972.80086 27458.51607 6894.316864 9069.90622 8014.512567 0 0 0 0 0 0 397.1101932 5.0 397.112 Andenogen NA NA NA NA +VAR_1807 397.2939511 397.2937022 397.2941096 723.6032496 723.3716788 724.2018132 14 14 0 2214243.88 1759481.667 1283102.04 1257062.574 1201071.083 1320157.023 1331750.67 1243644.015 525781.2122 562046.7666 522754.3772 149180.0088 147138.5057 164260.6316 66587.6895 79877.67715 55095.42314 48996.44386 43882.68363 18663.41954 22141.70696 0 31167.01393 397.2939511 2.5 397.295 "Pgf2alpha isopropyl ester" NA NA NA NA +VAR_1809 397.3344487 397.334293 397.3346626 673.3783737 672.1879902 673.701929 12 11 1 243619.0678 220815.619 264540.8306 185519.4134 200635.3843 199187.9899 210647.8743 166413.9103 140675.6344 160396.289 141744.8508 153307.3728 123905.2501 118106.2269 114484.4007 80684.01989 115675.1894 120443.8065 94797.83404 108848.774 91132.37899 74423.9344 100080.2179 397.3344487 0 0 NA NA NA NA NA +VAR_1810 398.1524415 398.1523305 398.1525827 422.0265948 421.8239349 422.3107042 17 17 0 6258608.008 5712284.53 4115250.496 5255289.435 5224524.69 5395700.161 5307521.541 5390966.656 2647057.626 2624960.191 2581840.51 1335095.033 1322601.77 1280304.801 654049.1582 631676.9855 604888.9929 0 0 0 0 0 1513.155587 398.1524415 2.5 398.151 Radiprodil NA NA NA NA +VAR_1815 398.1929268 398.1927312 398.1930437 305.1458441 304.7657818 305.4463847 10 10 0 180728.6961 104737.5475 29446.85797 120921.2745 100156.3259 100235.7503 97058.85409 117094.5589 41647.15494 57493.41079 50050.9319 16525.3636 21354.33559 16195.3787 5888.300879 5671.330409 7779.622259 0 0 0 0 1299.640847 0 398.1929268 0 0 NA NA NA NA NA +VAR_1817 398.2973061 398.297161 398.297441 723.6032496 723.2004969 724.2631743 10 10 0 473409.7414 327625.3236 258291.9596 283837.9599 258865.8413 266580.5081 293529.1273 237322.7086 82101.66134 121592.4664 111723.412 23016.76172 18935.87066 41265.75544 7619.15795 3229.025467 0 6642.842498 0 0 0 0 0 398.2973061 0 0 NA NA NA NA NA +VAR_1818 398.3255652 398.3254564 398.325731 724.9931344 723.9634234 725.2689826 9 9 0 377350.5651 306800.5444 137182.3871 187565.0649 224795.6613 256267.6571 227164.3117 255478.0531 81144.36459 48407.80461 61080.99464 15426.23656 13777.66309 26337.9326 0 3863.934072 0 2979.554453 3582.865944 4953.716671 0 0 0 398.3255652 0 398.326 9-Hexadecenoylcarnitine NA NA NA NA +VAR_1819 398.3256479 398.3254883 398.3259379 662.8883349 662.5213449 663.5363069 16 16 0 2745123.864 2161059.119 1401902.242 1886954.975 1990457.84 1816768.09 1953635.207 2067314.771 748728.4263 868563.8855 788993.4632 258084.5555 299635.6769 294635.5553 86586.25203 92093.97656 103691.1642 0 0 0 0 0 0 398.3256479 0 398.326 9-Hexadecenoylcarnitine NA NA NA NA +VAR_1822 399.1554566 399.1531627 399.1558802 421.9704007 421.7195047 422.3107042 17 16 0 1392401.557 1196219.019 888401.47 1182323.751 1127970.214 1169266.368 1153195.046 1163665.257 544491.3206 528731.6058 505626.9963 248958.4043 238993.5065 251232.8706 126584.2714 126647.9571 116987.2135 0 0 0 0 0 2815.85786 399.1554566 0 399.155 "Bbb acyclonucleoside" NA NA NA NA +VAR_1826 399.2497728 399.2496256 399.2499515 680.7073223 680.4454049 680.9593256 23 17 6 3205197.875 3136152.6 2906113.617 2992863.625 3059883.131 2924859.294 2837146.501 3008549.983 2019731.338 2084102.733 1978763.432 1548038.232 1535305.174 1568498.84 1328010.259 1347306.593 1382367.036 1119642.904 1079196.365 1104360.556 1139303.278 1231432.82 1154851.603 399.2497728 0 399.250 "Tris(2-butoxyethyl) phosphate" NA NA NA NA +VAR_1829 399.3572768 399.3571238 399.3574378 681.0987186 680.6422666 681.4205737 23 17 6 886402.6738 830039.5116 677585.4832 711125.5814 736479.902 803294.8427 785059.6228 832177.9367 550528.3551 490242.4467 490726.9895 396955.7675 437542.9605 414845.685 411880.1836 413424.6375 389482.4776 423161.4018 460823.719 372188.9025 355308.7302 365506.3955 391431.0696 399.3572768 0 0 NA NA NA NA NA +VAR_1832 400.1680831 400.167922 400.1682217 377.971366 377.6679014 378.2843708 17 17 0 2097225.709 1756018.738 1342758.467 1738961.601 1744828.337 1671158.82 1742829.595 1715678.566 798939.304 808846.3171 802441.0226 376785.9606 344371.5073 349426.8451 170119.6173 170989.6693 171261.2336 0 0 0 0 0 1766.510148 400.1680831 0 400.168 1352608-82-2 NA NA NA NA +VAR_1834 400.2530941 400.2529066 400.253268 680.7515747 680.3677839 681.1185543 18 14 4 539262.4077 518730.0539 507784.1914 509125.6846 497853.9509 531103.1645 477162.0042 517844.5391 347741.5996 318025.899 327703.3908 235740.3922 285014.0813 238738.7439 215485.6745 237634.1528 218895.1168 173545.6476 160930.2464 168142.9178 175465.0092 227671.3159 165733.1834 400.2530941 0 0 NA NA NA NA NA +VAR_1836 400.341326 400.3411189 400.3417666 700.2681217 699.8742046 708.7019609 22 17 5 9017485.967 7047541.889 3889901.785 6697239.355 6407781.504 6713180.571 6749263.366 6381829.59 2517969.535 2425892.141 2432023.109 1033740.769 1001974.34 1022428.509 432392.8372 507855.0734 451087.9804 133282.8661 95353.10792 106437.4629 109340.3008 96212.88461 111498.2016 400.341326 2.5 400.342 D-Palmitylcarnitine NA NA NA NA +VAR_1837 400.3605817 400.3601353 400.3608351 680.9758704 680.4193634 681.5263548 16 12 4 203594.3937 173079.8023 154472.2378 149240.1084 197519.5919 148310.5836 148465.6168 148857.2752 84364.93537 109753.4603 106166.8458 75007.18999 95359.82136 80677.21383 76096.24166 102967.3744 92313.42846 83669.91594 69975.4552 74169.31139 76521.485 81013.7822 91995.28297 400.3605817 0 400.36 Olesoxime NA NA NA NA +VAR_1838 400.3776485 400.3775251 400.3778747 752.5982326 751.3188641 753.8537044 20 17 3 682442.8647 657868.4689 1042090.464 833679.9963 832995.4886 865087.7354 820434.9703 815464.3198 374143.4779 373485.4565 385199.8454 230323.5605 224437.9606 206071.3903 139912.5072 158397.3057 121922.3664 59031.67944 78191.23204 69319.36137 69787.99994 57348.95415 79902.99497 400.3776485 0 0 NA NA NA NA NA +VAR_1839 401.1712755 401.1707123 401.1714494 377.8618252 377.5856435 378.1394088 13 13 0 432252.208 367283.0525 242026.0814 352786.4656 376162.4538 367652.0029 351334.6658 327392.3808 157940.7282 150109.0386 160711.1384 80431.82493 83806.19023 85233.87262 34091.08349 35793.38381 37425.28633 0 0 0 0 3079.321636 0 401.1712755 2.5 401.170 AC1Q5VJI NA NA NA NA +VAR_1841 401.2610238 401.2604675 401.2611324 370.4716497 370.0673896 370.6030973 16 12 4 268044.5764 226137.0913 216779.0972 270434.5145 246978.0555 252957.9735 212448.3192 247478.5782 181512.137 187457.3326 158109.9155 142608.1667 165717.7855 160189.7554 155177.0394 180087.6813 134827.5925 152474.5526 124355.332 133160.7282 124785.8213 131752.19 112380.4182 401.2610238 2.5 401.260 Peramivir NA NA NA NA +VAR_1843 401.3445694 401.344098 401.344806 700.0080285 699.5639196 700.7194834 14 14 0 1982206.592 1603907.185 824418.6166 1363823.766 1260621.427 1512045.079 1556001.562 1412085.488 559051.1957 531590.5518 541922.3177 227709.8254 219008.6132 214246.7965 69565.22549 90145.40899 69550.80226 13872.85768 13554.02354 6623.378324 4037.113114 4571.314835 0 401.3445694 0 0 NA NA NA NA NA +VAR_1844 401.3810161 401.3808438 401.3811182 752.6542224 751.2725948 753.143066 10 10 0 156851.864 181436.9562 238301.0352 189876.2196 173725.7856 177665.7978 163374.0056 199596.371 52402.58841 87330.04503 66007.36958 45054.76464 47026.40372 27447.85006 25822.03983 26453.18137 16544.40818 8975.104813 10617.58188 3210.969819 8485.910115 3203.58479 7539.428631 401.3810161 0 0 NA NA NA NA NA +VAR_1846 402.2324978 402.2323589 402.2325981 314.3648243 313.9799296 314.8225944 23 17 6 426886.698 389048.4897 421490.8258 424400.0655 466499.2965 421106.0016 452832.9248 437026.8993 288936.4295 282726.9893 286227.5492 208269.0699 209670.01 203494.0505 190105.2311 186097.9488 200984.2428 178303.4736 158852.7504 174131.2425 172089.4746 167032.7384 161137.7337 402.2324978 0 0 NA NA NA NA NA +VAR_1848 403.0088991 403.0088043 403.009051 55.90603338 55.69683124 56.31513681 17 17 0 4988727.887 4724735.469 2908886.886 4284295.457 4349803.061 4485793.615 4184383.936 4136093.142 1639339.117 1663349.534 1663441.876 648836.0231 585820.9598 608870.7255 259635.5902 275550.1872 286735.3421 0 0 0 0 1139.775583 0 403.0088991 0 0 NA NA NA NA NA +VAR_1850 403.23581 403.2353302 403.2359637 314.4065433 313.8756781 314.8225944 11 9 2 65119.75057 56853.8926 60956.76593 79186.47642 64563.39882 75547.92817 63088.48731 60490.13047 31340.718 33996.1993 43897.68865 27108.7688 29926.5794 38818.65115 26326.91488 21299.00085 26869.96151 27640.79375 21038.5973 24538.88181 19861.53881 21540.62506 28728.85396 403.23581 0 0 NA NA NA NA NA +VAR_1854 404.0102686 404.0091533 404.012382 56.00705191 55.71370625 56.31513681 10 10 0 546719.9945 530900.6075 364698.9995 437305.8353 366724.8926 549515.2283 357799.9475 468531.1883 130437.118 157320.2642 167867.407 65402.04851 72297.40085 60472.06217 23293.96473 20220.28141 23856.9509 0 0 0 0 0 0 404.0102686 5.0 404.012 V-165 NA NA NA NA +VAR_1856 404.8182238 404.8179842 404.8183382 65.46161729 61.25326746 67.59150332 13 13 0 369598.6123 221213.5781 470314.0582 348398.7372 333378.3181 317433.4949 324130.9817 342189.8452 187530.3107 192492.7795 157284.2015 65634.71241 74152.58525 60712.70116 5351.194798 3560.546564 1880.007957 0 0 0 2468.582684 1243.034039 0 404.8182238 0 0 NA NA NA NA NA +VAR_1858 406.1630883 406.162989 406.1633857 371.8721928 371.5637421 372.2079225 21 14 0 662105.1787 610658.8753 458028.3819 526674.5909 616354.9986 443962.2715 493494.3376 506564.7977 271726.9998 276822.7939 283473.7065 138742.1658 121398.1338 121592.5207 57362.81278 64113.71977 55988.81477 0 0 0 0 0 1390.79654 406.1630883 2.5 406.162 "Oxycodone hydrochloride trihydrate" NA NA NA NA +VAR_1860 407.0655695 407.0654413 407.0656739 126.2068989 125.8404503 127.5040325 12 12 0 246359.8299 251997.4763 209637.3287 238934.3893 213297.1032 221614.8793 243025.2549 255312.451 132257.5914 140359.0116 137353.5249 64071.35415 55267.87488 46059.7828 16811.12744 15296.01804 18279.54094 0 0 0 0 0 0 407.0655695 4.9 407.064 "1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate)" NA NA NA NA +VAR_1866 408.8563507 408.8562938 408.8565492 55.20519453 54.62830862 55.46191454 13 13 0 424233.7971 401066.5636 305838.1147 390568.4214 416203.1512 418107.4952 387638.3456 390796.3113 118098.6278 138615.258 136308.987 40255.80109 57018.83044 53492.80652 21986.64211 31238.94545 21569.32308 0 1089.33815 0 0 0 0 408.8563507 0 0 NA NA NA NA NA +VAR_1870 411.0394765 411.0392805 411.0396611 533.4654107 533.2259065 533.8092513 14 14 0 445799.4836 391405.4818 325705.7062 450235.0703 380220.9201 451018.195 412219.3971 494974.6272 286295.3315 285992.8235 308258.6371 154642.8312 142346.1476 144040.5504 62626.14533 62323.50002 75472.04138 0 0 0 0 2183.71337 0 411.0394765 2.4 411.040 "Fentin acetate" NA NA NA NA +VAR_1874 412.2085999 412.2084821 412.2090537 345.8423331 345.4341015 346.3090817 17 17 0 4188861.035 2808282.658 1270324.02 2825882.785 2922567.977 2740428.212 2688212.878 2642276.415 1216930.991 1298518.122 1244006.353 672103.047 579241.096 632238.4728 289710.2962 269032.2994 278817.2788 4633.972935 2864.042825 4187.398085 1315.614569 8948.984702 2884.289983 412.2085999 0 412.209 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine NA NA NA NA +VAR_1875 412.2836537 412.2830641 412.2840798 492.2977662 492.0800261 492.7355696 11 11 0 375189.2954 298109.6296 228161.4739 225242.438 244246.6437 236814.6756 236868.9875 274011.6309 125646.4847 123214.7292 120069.9225 40757.06019 37208.04335 47911.07365 18443.15928 13761.17944 9642.735078 0 0 0 1671.375601 0 0 412.2836537 0 412.284 Fesoterodine NA NA NA NA +VAR_1877 412.8610566 412.8593186 412.8621577 42.79871866 42.19036963 42.86735108 14 14 0 680176.3062 752098.7009 1480192.275 1071540.947 895250.0712 1106621.821 951449.354 999514.8099 666301.2061 602727.1812 665752.5617 387652.7503 364049.8716 328658.0676 163300.6782 219147.6718 193136.5116 0 3981.959431 4607.30621 1675.674444 6120.917251 0 412.8610566 0 0 NA NA NA NA NA +VAR_1878 412.888463 412.8883012 412.8886632 55.75821212 55.62239816 56.4954179 14 14 0 478918.5311 387137.823 496853.4306 460192.8526 456663.0963 470475.1744 455651.9297 462208.4092 194106.1127 234690.5476 192010.9446 62432.73431 83883.33545 72026.14843 13798.55635 13142.4852 15985.79119 0 0 0 0 0 4666.127491 412.888463 0 0 NA NA NA NA NA +VAR_1879 413.13605 413.1358968 413.1362049 476.9596816 476.7478289 477.5730089 17 17 0 1794855.948 1241330.766 1044229.954 1225573.281 1174919.244 1273301.235 1173785.24 1160780.705 549179.9853 507878.5219 549501.6689 226263.7808 224254.4815 235468.0463 74202.69053 73351.98696 68485.56605 0 0 0 0 0 1745.409868 413.13605 2.4 413.135 Nigrosin NA NA NA NA +VAR_1880 413.1772828 413.1772195 413.1774462 441.1152905 440.1069776 442.4133875 9 9 0 144435.2733 60171.25237 158638.2539 95531.1225 118626.3463 91308.45634 78106.72604 93014.8811 29700.96502 33359.29935 47699.77098 12635.50608 20932.13361 7936.674151 2432.037811 5291.197487 8563.957341 7280.395766 4108.239571 4146.550556 6010.73202 4096.766046 0 413.1772828 0 0 NA NA NA NA NA +VAR_1881 413.2119279 413.2110688 413.2121369 345.8384964 345.4058951 346.3090817 18 17 0 700881.6576 441434.7852 212546.8357 472915.4946 431611.1192 435659.5143 425354.089 415309.3739 197348.6955 196341.5229 184427.5603 90137.19045 85761.60765 78521.27524 47378.21603 48165.09919 38580.70057 0 0 2313.929615 0 1285.458472 0 413.2119279 2.4 413.211 ADAPALENE NA NA NA NA +VAR_1884 414.139327 414.1389795 414.1395289 476.9991575 476.7521099 477.5161442 11 11 0 296062.3924 232180.0739 180658.109 225730.6921 203608.426 223392.0889 223500.3597 249632.1832 109689.3986 94106.23597 105475.0133 43482.83125 32266.48682 38159.87194 9577.585209 14720.62993 9772.086589 0 0 0 0 1609.396851 0 414.139327 0 0 NA NA NA NA NA +VAR_1885 414.1473403 414.1471624 414.1475622 384.3072736 383.9098559 384.7262542 16 16 0 894912.4789 837538.0767 574807.4146 775444.077 758327.1142 760605.0207 731524.6035 756704.6824 356058.9502 344201.2563 356201.4912 166841.2566 166013.7042 151525.4496 85348.60104 83115.65619 76898.00051 0 0 0 0 0 0 414.1473403 2.4 414.148 Obatoclax NA NA NA NA +VAR_1887 414.299337 414.299276 414.2994956 440.2508169 440.0198236 440.7715523 11 11 0 285334.2151 145058.0248 153280.2273 187955.187 196343.7681 184514.979 177827.4964 219815.7777 93001.89108 81058.36952 81244.31791 26498.52893 18731.03947 32716.40978 5794.567447 1883.016688 4521.371623 0 0 0 0 0 0 414.299337 2.4 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +VAR_1888 414.299396 414.2992321 414.2995675 493.9424301 492.175212 494.5009003 15 15 0 2102869.104 1332807.484 1124270.659 1305783.925 1179791.478 1150477.18 1190522.432 1149470.838 497606.9723 536404.0782 488600.3737 129302.6512 174775.6972 154878.153 43664.41525 50771.16137 43503.79798 0 0 0 0 1809.939985 1717.796723 414.299396 2.4 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +VAR_1889 414.2995012 414.2992423 414.3000284 547.1003038 546.845333 547.2276344 17 17 0 7532207.671 5769108.185 4483495.17 4602812.614 4450515.56 4881198.502 4653320.556 4361961.265 2057684.441 2211476.928 2077433.501 716107.0422 647406.0936 622562.1613 196073.3495 196441.5741 173652.202 0 0 0 0 5848.356464 0 414.2995012 0 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +VAR_1890 414.3205243 414.3203582 414.3207153 723.6032496 723.3562672 723.8101616 16 16 0 2986593.92 2243379.083 1627643.144 1696637.884 1543938.212 1761881.322 1671303.409 1760186.335 702577.6721 713650.9688 650195.2777 224928.1736 228349.232 225312.9617 85953.61147 92625.51818 77669.4666 60321.05837 48181.82946 27403.53109 38694.58168 23754.90573 57120.42802 414.3205243 0 414.321 hydroxyhexadecenoylcarnitine NA NA NA NA +VAR_1891 414.7608504 414.7606874 414.7612299 374.5637326 374.312794 375.211953 15 11 4 218135.2731 180477.4604 157823.8458 210053.4555 169790.9832 200336.744 162077.032 183340.1793 146310.7318 151441.9627 123194.6123 116427.116 109415.6672 104990.5009 100051.6596 97522.16659 93149.22784 96985.28071 96478.67839 104501.3101 79877.50258 82737.07544 98105.4459 414.7608504 2.4 414.760 Kalimagnesia NA NA NA NA +VAR_1892 415.0822715 415.0820918 415.082833 82.94391685 82.33586262 83.08531507 11 10 0 190056.3301 184446.7349 209635.6455 217671.298 209619.5914 196761.3772 163793.4138 212635.3473 117971.2176 110485.2787 115179.3774 48661.11966 54112.75419 46854.88309 10754.83903 10980.12233 13305.69982 0 0 0 0 0 0 415.0822715 0 0 NA NA NA NA NA +VAR_1893 415.1506333 415.1499351 415.1507805 384.2414084 383.9104645 384.5493123 10 10 0 190931.4223 175762.5173 124506.2735 144868.1139 167887.757 144650.5605 161737.9808 150765.2448 78252.55693 56727.78771 82527.75208 33505.55159 34718.29449 35495.51216 9700.344098 14785.99182 13062.81222 0 0 0 0 0 0 415.1506333 2.4 415.150 Norcycline NA NA NA NA +VAR_1894 415.1516929 415.1515263 415.1519011 493.9976509 493.8357922 494.4792884 13 13 0 860131.0785 628010.7744 521839.0473 625012.5726 577376.5269 592854.7021 590923.8511 606563.047 242449.8024 251189.0107 265122.6504 84693.85 85485.01237 94932.7056 21667.77972 16417.6255 7988.695417 0 0 0 0 0 0 415.1516929 4.8 415.150 Norcycline NA NA NA NA +VAR_1899 415.252907 415.2525164 415.253347 320.7791356 320.3428059 321.1976978 23 17 6 290392.8096 456182.9825 292338.3888 334844.2724 344106.2856 352967.7145 349637.0112 350896.6678 223016.4375 219389.5092 227275.0767 171712.6724 170211.9303 162323.9507 128673.2833 147214.5256 149044.2469 123468.043 112248.9658 116003.2679 108749.6073 119174.2693 107668.3271 415.252907 4.8 415.251 Tfc-612 NA NA NA NA +VAR_1900 415.281043 415.2808583 415.2812909 620.7077806 619.3108327 622.3488097 19 14 3 192573.9755 240371.5049 252281.0184 252989.8253 229170.9742 236589.0432 205609.7467 269049.2779 192570.7406 172511.8587 158532.1897 137206.2531 170842.6542 132700.0156 129922.7347 118598.9051 118445.2388 130051.9025 128573.8898 64917.21774 134533.6696 102662.4937 133411.0892 415.281043 2.4 415.282 "Sodium Ursodeoxycholate" NA NA NA NA +VAR_1901 415.3027175 415.3020639 415.3029102 493.955422 492.175212 494.4657591 10 10 0 537450.4226 314892.0811 263892.3806 300156.7674 304287.8407 291440.6526 287235.6169 291561.4184 109736.0117 113968.5809 113407.1412 42496.52527 30320.9365 40062.22305 12127.12033 7579.77207 7092.901891 0 0 0 2099.243685 0 0 415.3027175 0 0 NA NA NA NA NA +VAR_1902 415.3027311 415.302596 415.3029647 547.1103865 546.845333 547.2276344 14 14 0 2074356.073 1502237.392 1180518.23 1194750.71 1007990.11 1220341.954 1046072.73 1040060.38 492601.8066 555919.8547 438600.7365 148609.1113 183693.7421 178761.8074 43323.72709 49908.67914 35292.04214 0 0 0 0 0 0 415.3027311 0 0 NA NA NA NA NA +VAR_1903 415.3238231 415.3235795 415.3240241 723.5713703 723.2004969 724.2631743 11 11 0 632241.7861 421528.9507 345263.4551 340288.0079 350076.0218 417309.1894 396906.9292 313779.379 125246.0791 132079.4954 137746.3366 46846.97535 25827.03113 34831.91564 6278.620158 16190.17068 12260.09476 10682.71966 6166.560269 5463.976355 0 0 9510.142274 415.3238231 0 0 NA NA NA NA NA +VAR_1904 416.1906025 416.1904321 416.1908769 378.1363815 377.8569324 380.0166813 12 11 0 298041.784 285222.2362 151887.5314 228803.4253 245413.6002 187100.4331 227015.8483 238962.7374 115964.1502 81965.54902 100414.7605 47854.70532 35006.25946 40164.238 18050.02323 12885.27758 12727.02862 0 0 0 0 0 1813.454111 416.1906025 4.8 416.189 Rupatadine NA NA NA NA +VAR_1905 416.2117945 416.2116114 416.2123424 318.7669109 318.6668519 319.0159775 9 9 0 109074.5897 86041.22185 85750.78835 90266.54403 83349.88485 92542.83317 94023.99016 98427.47561 57484.79668 52588.32728 56851.79305 31805.16393 43726.91515 35885.49392 29119.83084 27525.56451 29355.62822 14065.04369 11990.42422 15715.08433 16784.6901 11945.23718 12543.22873 416.2117945 0 0 NA NA NA NA NA +VAR_1907 416.3150476 416.3148671 416.3151675 530.7221256 529.990883 531.0423211 11 11 0 836750.0455 195401.1988 274906.741 331615.7485 347294.3973 353885.2225 302154.4068 333922.3298 105966.6417 133481.4241 137583.5069 32452.96508 37829.75253 31672.23267 0 0 0 0 0 0 1994.181645 0 0 416.3150476 0 0 NA NA NA NA NA +VAR_1912 418.2638074 418.2636006 418.2638916 299.3321808 298.7723389 300.1407238 12 12 0 48511.05165 86685.98557 69328.85282 68373.90617 60534.05329 52446.41065 56090.3076 72576.40829 33765.4716 44917.08453 32543.47528 28865.65958 24283.26049 24045.31308 17262.92812 8601.543808 22158.2359 14861.17151 14113.07265 12003.32784 8382.462207 9009.797489 9204.313731 418.2638074 0 0 NA NA NA NA NA +VAR_1914 419.2758705 419.275793 419.2760984 723.5637924 723.2004969 723.9126078 12 12 0 1132395.272 909428.8041 656712.4715 647939.8216 675709.6961 693458.6549 643977.0467 660743.3742 266565.2325 309526.0606 249444.4948 81417.63023 94700.0568 90428.12403 38453.79392 44213.155 38227.969 35059.62517 25634.34001 14871.418 3648.058586 0 12197.56602 419.2758705 0 0 NA NA NA NA NA +VAR_1917 421.2317051 421.2315469 421.2318837 680.6799256 680.4116109 680.9593256 23 17 6 1230513.217 1387204.815 1314103.111 1273585.946 1265393.358 1282369.696 1281192.813 1305511.569 946424.1208 944126.7466 911762.5837 726547.7791 712929.4511 710393.4964 566206.3624 609330.2287 556121.0541 450208.6085 435919.535 558663.4076 506250.6817 498250.9534 430849.1157 421.2317051 2.4 421.233 HEXOPRENALINE NA NA NA NA +VAR_1918 421.3392049 421.3390772 421.3395337 681.2155274 680.6799256 681.6379627 23 17 6 1364389.443 1169848.896 780463.5302 985296.4542 1129323.669 1063026.496 1155677.055 1288531.273 489070.1093 559683.2362 528270.1727 345780.4364 375554.9909 343017.3793 254558.5387 261243.8616 288634.8981 315985.6713 255869.7009 346955.4876 262988.3159 358377.5053 258635.8675 421.3392049 0 0 NA NA NA NA NA +VAR_1922 422.1499246 422.149794 422.1504071 377.8904034 377.5856435 378.4066531 12 12 0 452145.556 337304.9373 236584.6654 315079.3365 336615.6375 308622.3619 314766.3735 292970.4647 129943.2515 112272.552 131538.6516 55762.90981 51373.93677 64396.48983 25408.32496 21029.91031 21192.38932 0 0 0 0 0 0 422.1499246 0 0 NA NA NA NA NA +VAR_1924 422.1565704 422.1563867 422.1567217 474.6333633 474.1317032 474.8404864 20 17 3 2200775.716 3150166.363 3056062.792 2935067.251 2808693.827 2822396.367 2897020.922 2956193.085 1348587.838 1319815.659 1291605.831 597592.2627 615036.0746 653070.4745 279439.3818 263318.5289 273814.9796 1434.698597 0 0 516205.0752 553446.7947 470454.7298 422.1565704 2.4 422.156 UNII-NUM111M552 NA NA NA NA +VAR_1925 422.3255961 422.3255346 422.3257529 648.0128884 647.3932394 649.9936673 10 10 0 579477.731 361859.8503 263687.6358 326323.7296 330326.4117 349405.4704 331914.3088 326937.0152 120338.0453 152324.3758 138009.6664 39456.97048 21169.88611 40830.26607 9231.186055 11604.03664 11677.4069 0 0 0 0 0 0 422.3255961 0 0 NA NA NA NA NA +VAR_1926 422.342506 422.3423083 422.3427102 681.2438198 680.3677839 681.6583764 14 10 4 275927.5021 254637.424 164636.1722 216389.78 246549.9747 218782.304 243544.3362 240246.5233 106505.159 94130.56951 93661.21995 72833.49998 78238.78203 78328.86182 61139.91962 60181.73299 47299.28939 54367.48964 66723.91364 70338.03691 45198.53257 70350.58451 57729.10079 422.342506 0 0 NA NA NA NA NA +VAR_1929 423.1598001 423.1590104 423.16004 474.709083 474.487796 474.8404864 14 13 1 482527.6679 703576.0636 664555.7486 634906.1262 614010.8579 605820.8042 626260.466 612943.7707 289994.543 246921.8368 247434.6381 137274.9335 119227.3308 121226.2452 54276.26352 58222.18444 59049.42463 1946.817721 0 0 105128.8601 116917.1512 89461.53703 423.1598001 4.7 423.158 "quinine sulfate" NA NA NA NA +VAR_1931 423.2344757 423.2343082 423.2346216 569.5124409 569.0416595 569.9818629 23 17 6 1271118.658 1149984.304 1289816.372 1173301.7 1249977.999 1258694.299 1226743.107 1275508.062 1009257.778 961972.5786 1025924.166 878375.4315 903154.4946 953886.7896 819208.7296 788710.4199 849413.7274 810231.5551 748247.9245 902983.9421 809730.5374 859610.3253 764011.3845 423.2344757 2.4 423.235 CHEMBL244464 NA NA NA NA +VAR_1932 423.2741412 423.2732826 423.2743019 374.4812892 374.2736588 374.8194232 19 14 5 366816.0576 295702.0961 300391.4926 337242.9642 348023.5081 359273.2223 318248.0457 322963.6003 247150.0631 234144.7012 254400.6747 209437.6975 221932.4129 224137.4194 213571.2578 155537.2356 175034.5805 160890.956 175704.1862 158030.6191 152302.8417 149631.4008 178923.127 423.2741412 0 423.274 "monoketocholic acid" NA NA NA NA +VAR_1935 424.2378099 424.237595 424.2380459 569.4929875 568.5529264 570.5244609 24 17 6 236378.2818 215578.4997 231709.5807 201728.9824 211367.3272 271509.9166 240675.59 224393.8581 189797.7027 177939.9813 190033.4092 160948.8278 157923.8083 162039.45 155933.0208 123975.5805 182874.5948 139814.8177 136024.912 197494.0877 141745.9341 173342.0773 143894.5957 424.2378099 0 0 NA NA NA NA NA +VAR_1936 424.341286 424.3410293 424.3422016 676.5579985 676.1436872 676.7864175 18 17 0 8747186.916 6544312.631 4212418.016 6025138.086 6171528.599 6047997.979 6254642.488 6133534.709 2508906.669 2548754.001 2534469.397 982372.3858 946161.5639 940736.1093 333897.0559 308192.7989 345683.2641 3137.846361 0 0 0 0 3088.514106 424.341286 2.4 424.342 Linoleoylcarnitine NA NA NA NA +VAR_1939 424.9907641 424.9897984 424.9909591 55.75338552 55.62239816 56.45446976 13 13 0 664553.7125 604384.9953 401118.2914 591705.044 554245.2257 533373.5548 528387.7435 524794.6007 169336.3516 184691.2079 193292.4062 76040.10144 62240.54058 74018.35688 32555.71278 35879.90605 46941.49029 0 0 0 0 0 0 424.9907641 0 0 NA NA NA NA NA +VAR_1940 425.2137299 425.2134725 425.2139475 737.3771857 737.1328479 737.6779324 22 17 5 1128178.636 1392917.772 1446828.54 1228597.626 1193238.431 1169732.283 1072523.355 1271495.802 751771.1194 732374.7318 734208.9302 529386.5411 511383.0122 544688.7454 429836.3405 430115.0891 462716.2816 357919.1862 408866.8543 430652.3834 372002.9068 400860.8562 412249.3737 425.2137299 0 0 NA NA NA NA NA +VAR_1942 425.3445615 425.3440474 425.3448516 676.5348851 676.1436872 676.7864175 16 16 0 2150326.412 1664426.845 1023556.663 1439662.74 1559270.805 1458817.467 1469257.441 1565542.229 615648.1529 579842.7485 586387.5138 224610.7496 255596.052 194373.4417 74255.01658 80374.53801 83117.89372 0 6354.263213 3899.331495 0 0 2562.191979 425.3445615 0 0 NA NA NA NA NA +VAR_1945 425.9189646 425.9188121 425.9191161 80.72841709 79.60799964 83.05172496 13 11 0 182404.3551 119479.0072 192206.2609 157057.1441 162499.9737 154675.6057 142370.5534 158944.9675 69383.00574 75878.02733 87207.76066 36842.66308 34749.47265 25338.13986 6450.878607 12846.62324 3910.36883 0 0 0 0 0 0 425.9189646 0 0 NA NA NA NA NA +VAR_1946 426.3569402 426.3567646 426.3570566 709.9449984 709.4464669 710.3966409 17 17 0 16179715.7 12169871.64 7570902.777 11089126.33 11844415.79 12204274.74 11695407.76 11470698.47 4727250.106 4614210.768 4820855.918 1836225.021 2020592.324 1867683.956 700382.7471 676031.3911 658309.1369 0 0 0 3585.389528 4195.417168 0 426.3569402 2.3 426.358 "Elaidic carnitine" NA NA NA NA +VAR_1949 427.3020842 427.3019394 427.3022979 774.8410379 774.2631265 777.4827439 20 17 3 1789919.764 1581346.021 1385472.581 1242499.655 1285380.579 1596282.256 1259559.376 1352504.169 1083396.268 1146284.853 1135930.856 1033025.034 931896.4921 922708.6179 372803.9396 408666.0459 410942.709 80368.23488 73646.05591 87645.23828 78095.88444 59945.29583 72543.86828 427.3020842 0 427.302 Leupeptin NA NA NA NA +VAR_1950 427.3602008 427.3592454 427.3603777 710.1353455 709.5228066 710.5066052 18 17 0 4162296.429 2750864.808 1858304.638 2680338.363 2915756.625 3163652.57 2965719.073 2735482.99 1231467.57 1171976.527 1134756.12 445613.7337 523430.2777 451662.3585 161465.31 131968.7294 148506.8604 0 0 0 0 0 0 427.3602008 0 427.36 7-Oxostigmasterol NA NA NA NA +VAR_1951 427.3885281 427.3884021 427.3887271 750.8444337 750.4233842 751.5932607 11 11 0 198088.0719 170580.1579 171854.336 173316.447 173213.8526 212810.454 214987.964 173350.3974 96556.69638 78074.6611 52796.13183 61988.57655 58418.90951 70940.64648 43741.02653 50222.14355 41604.9738 36822.89439 38305.80395 51815.59549 47720.54152 38995.80049 19815.30362 427.3885281 0 0 NA NA NA NA NA +VAR_1952 428.305455 428.3051823 428.305699 774.682109 774.2631265 775.5959042 16 16 0 385122.5269 345995.7885 293190.4329 288700.6916 255046.4293 336984.5014 254695.5362 260072.592 239962.9451 236644.0545 241679.9844 182590.0707 169693.9709 206135.8973 77782.71339 79157.78631 75279.44554 12096.74694 18201.63856 18684.89309 11812.16106 0 0 428.305455 0 0 NA NA NA NA NA +VAR_1953 428.3725545 428.372401 428.3747276 744.5010249 743.6874014 744.9381106 16 16 0 2108728.04 1870345.01 1082602.552 1636047.339 1701116.61 1765500.561 1977908.423 1555679.732 727341.9723 731905.584 724650.5479 371468.9551 337912.054 342106.7434 144111.3467 232832.6071 154699.3915 17878.40947 18327.31669 3593.34803 19561.52458 14206.89544 10665.12948 428.3725545 0 428.373 stearoylcarnitine NA NA NA NA +VAR_1954 428.6987062 428.6985188 428.6988799 47.62862587 47.14467116 48.09798395 17 17 0 2899515.659 2733514.545 2683483.072 2806869.059 2626741.761 2748496.892 2894045.249 2619610.383 1950351.847 1971191.6 1946637.125 1133645.405 1121770.7 1114240.038 626547.8996 756364.5246 760332.3619 0 0 0 0 0 0 428.6987062 0 0 NA NA NA NA NA +VAR_1955 429.2602599 429.2601312 429.2604379 757.9057267 757.5886872 771.596067 17 14 2 1070806.903 633171.5932 538381.4737 508414.805 526155.3557 711069.3084 726141.0466 534404.3244 318155.4244 272056.8743 397077.289 159591.7721 160697.3216 242320.2261 197477.8156 217391.1482 198537.5309 139580.2288 124212.119 144495.955 204198.6274 193467.8066 178401.1708 429.2602599 2.3 429.261 "Sodium 12-Oxochenodeoxycholate" NA NA NA NA +VAR_1956 429.3177089 429.3175464 429.3179814 706.9519712 706.1511393 708.1293989 16 13 3 441183.838 367236.98 466689.818 412655.034 478760.1605 546327.914 388937.035 455044.8112 273713.7562 293683.9437 378246.3325 342240.581 338144.6398 238636.4276 306904.2527 226644.0595 215070.5404 273174.8852 315357.5025 284492.1933 273315.8667 297951.9974 190490.3394 429.3177089 0 0 NA NA NA NA NA +VAR_1958 429.3758383 429.375453 429.3759484 744.0893743 743.6913435 744.8151801 11 11 0 475047.2808 464530.0212 243969.4505 366178.6851 387064.2827 481299.7831 478297.6351 383498.7216 152280.471 155905.4276 156732.2334 65150.25743 57510.5504 55999.23927 15967.4814 17226.34184 21167.51981 0 0 0 0 0 0 429.3758383 0 0 NA NA NA NA NA +VAR_1959 430.1698938 430.1696611 430.1700639 388.9247349 388.2751446 389.4073098 17 17 0 755027.9064 783084.9283 524354.6457 733878.0571 703654.5647 685296.7134 688299.9824 691040.3213 323232.7725 328608.2761 343015.6326 143326.3899 159650.2331 158845.9699 61903.92186 71221.3759 68759.54437 1524.595685 1457.202808 0 0 0 0 430.1698938 2.3 430.169 "StemRegenin 1" NA NA NA NA +VAR_1960 430.294242 430.294059 430.2944431 492.300396 492.0800261 492.7208597 14 14 0 828800.2272 686775.4077 477221.5754 573049.3899 590008.7307 586882.884 558705.4078 540552.7429 264852.273 256885.1473 258344.3727 112018.8568 86560.98419 101614.8099 45682.0207 38869.08643 28476.91568 0 0 0 0 0 0 430.294242 2.3 430.295 Pta-OM NA NA NA NA +VAR_1961 430.3881692 430.3880011 430.3883825 743.0926989 742.6069984 743.7345291 22 17 5 757738.6231 664880.9955 724069.5127 672146.7575 724249.4918 752919.3424 829736.1414 648905.6736 398210.7504 426117.963 403659.7904 282473.0624 271811.3545 298083.271 216798.1969 205410.1075 232753.2153 176662.6455 164669.5245 138578.6525 151639.9423 143995.0965 172468.8907 430.3881692 0 0 NA NA NA NA NA +VAR_1962 430.6957195 430.6955473 430.6960259 47.62862587 47.14467116 47.70300973 17 17 0 7369839.037 6797365.64 6356097.606 6215873.373 7013694.257 6512345.34 6995503.129 6289433.086 4363988.576 4614202.21 4778538.022 2647700.37 2622026.609 2755643.175 1677538.208 1773470.509 1759511.377 1458.934537 0 0 0 0 0 430.6957195 0 0 NA NA NA NA NA +VAR_1965 431.1731921 431.1729842 431.1732291 389.1026279 388.6102335 389.4037198 9 9 0 150767.5824 113220.0145 95540.64329 120841.1266 116995.2471 101659.1352 108131.5248 102246.104 54336.45979 43959.71358 52597.56376 22594.92049 14063.84951 25536.05652 4469.333238 7235.4602 3176.07418 0 1311.741247 0 1507.68175 0 0 431.1731921 0 431.173 "Ly 311727" NA NA NA NA +VAR_1967 431.3915028 431.3913782 431.3916073 742.8838979 742.3602678 743.5462212 9 9 0 205212.279 129589.5308 180635.079 198518.1922 128466.114 182317.2978 171144.6547 131205.471 89984.63554 95354.99214 92768.63425 55919.09183 65943.70282 49993.87096 45452.24448 26859.8822 31480.83025 30717.45716 28529.42328 8244.737961 13064.80513 14399.89851 20053.08459 431.3915028 0 0 NA NA NA NA NA +VAR_1970 432.2794033 432.279306 432.2795387 320.6469668 320.3428059 321.2364846 23 17 6 2179849.217 3407083.795 2274412.476 2777729.081 2763953.885 2882345.832 2883399.068 2817899.518 1921183.613 1963355.245 1853550.184 1391185.696 1429230.731 1390665.883 1223851.203 1134748.066 1219467.664 1068327.37 992626.5211 1009787.638 941456.0778 928048.446 972692.0411 432.2794033 0 0 NA NA NA NA NA +VAR_1971 432.309908 432.3097946 432.3100711 493.9334081 492.175212 494.3854297 13 13 0 1094001.221 620233.0273 519633.3459 599680.3606 593822.4766 591860.1219 560354.095 597618.9013 258225.3241 258569.5511 270379.0831 87781.66462 84075.87624 76299.10751 27773.07426 16512.98224 27468.48556 0 0 0 0 0 0 432.309908 0 0 NA NA NA NA NA +VAR_1972 432.3099594 432.3097658 432.3101072 547.1204692 546.845333 547.2276344 15 15 0 5501614.392 4130143.106 3250835.757 3315703.137 3213268.958 3480690.456 3321136.785 3311843.218 1485424.134 1538880.735 1451856.489 429010.149 504099.0184 478875.9733 130500.2773 124925.1761 122825.6284 0 2244.121261 2080.301988 0 2346.187221 1799.449135 432.3099594 0 0 NA NA NA NA NA +VAR_1973 432.6927654 432.6925996 432.6929588 47.62914857 47.14467116 48.09798395 17 17 0 7243258.522 7005224.751 5769589.488 6313311.74 6692219.645 6465717.079 6896222.587 6285629.668 4522746.499 4316449.706 4552251.854 2627989.268 2565627.993 2745222.813 1473022.014 1610146.256 1664926.652 0 0 0 0 1304.205562 0 432.6927654 0 0 NA NA NA NA NA +VAR_1976 433.2827213 433.2811961 433.2828839 320.6469668 320.2919327 321.2364846 23 17 6 394938.5243 623309.9184 365780.6607 498868.0746 484141.6649 473452.0001 460843.7582 468167.983 319203.6216 310343.7424 336227.7209 247431.6162 233783.1022 242480.9762 214612.2117 190792.6796 200118.8025 165192.8523 178820.2698 162690.1478 137017.5697 154650.8542 169215.5864 433.2827213 0 0 NA NA NA NA NA +VAR_1977 433.3131971 433.3126265 433.3133954 547.0955119 546.845333 547.2276344 12 12 0 1415218.48 1062964.298 836751.5062 843724.0355 840705.6738 832545.919 869135.3386 837449.1258 408822.3886 367232.5608 375292.3481 127596.9137 138287.6149 141022.4532 22775.91618 20663.21909 25591.88813 0 0 0 2124.683701 0 1659.616083 433.3131971 0 0 NA NA NA NA NA +VAR_1980 434.1904841 434.1902836 434.19093 346.0210755 345.7207261 346.3887269 14 14 0 578028.6736 365967.5501 150277.3186 375692.615 352229.96 338635.6928 347157.5463 378795.8348 121697.5693 121301.9836 130450.0552 53063.46448 58398.94981 60680.93507 17085.24923 23053.98514 15307.63301 0 0 0 0 0 1309.711067 434.1904841 0 434.19 CICLOFENAZINE NA NA NA NA +VAR_1982 434.6898172 434.689576 434.6899542 47.62888722 47.14467116 48.09798395 16 16 0 3323950.899 3406996.289 3117574.626 2869027.203 3506741.875 3317437.049 3594089.887 3009195.299 2162966.929 2401870.767 2357188.955 1319084.2 1254867.673 1366597.37 751636.8041 825752.0431 761313.1942 0 0 0 0 0 0 434.6898172 0 0 NA NA NA NA NA +VAR_1984 435.1252156 435.125058 435.1255898 389.0957513 388.6102335 389.5048999 11 11 0 230547.4757 246730.6474 133980.1549 184841.3864 185754.6329 207651.0997 201189.7457 219018.5387 94975.80969 81287.56741 97838.81646 28823.24888 42150.53359 36095.79879 10401.79271 7569.9667 10303.5451 0 0 0 1404.20077 0 0 435.1252156 0 0 NA NA NA NA NA +VAR_1987 436.6867812 436.686707 436.6868752 47.66298891 47.56201402 48.16772941 10 10 0 945530.4311 957828.9225 871785.6181 1003873.004 904458.2025 972970.1115 978754.3213 966722.3244 650291.6582 719761.7315 673859.7657 416115.4607 447386.1962 377264.4772 256259.7468 222673.3496 192095.2353 0 0 0 0 0 0 436.6867812 0 0 NA NA NA NA NA +VAR_1988 437.0642236 437.0640222 437.0646848 82.86812976 82.40051094 83.05172496 11 11 0 231841.2862 196926.1478 207505.0523 227041.8198 247038.4582 200765.5817 216800.2884 205471.5017 132027.6728 129566.5555 136716.2497 60954.31814 57242.24311 52923.82107 10703.79904 8659.67508 12857.98741 0 0 0 0 0 0 437.0642236 0 0 NA NA NA NA NA +VAR_1990 438.1304237 438.1302296 438.1305323 474.5831938 474.1317032 474.8404864 13 12 1 245237.9384 432459.8583 370093.3313 356905.9684 358195.5131 352377.3896 335489.1596 368495.614 196299.5253 159672.6001 174762.6193 84995.23426 82081.5352 92269.15205 38480.50678 47558.5656 47872.904 0 0 0 90245.65198 89501.33647 81372.38249 438.1304237 0 438.13 "Cimetropium Bromide" NA NA NA NA +VAR_2004 440.2398161 440.2397177 440.2400626 412.7609046 412.1128189 413.4508011 12 12 0 290265.9276 215579.1235 99993.96479 228791.1302 192698.6434 177420.3002 187572.7255 182062.9975 78441.52384 86909.73578 86586.51221 35546.21075 33015.13923 47943.56966 26877.35653 12095.68914 17280.32135 0 0 0 1517.060205 3002.427194 1475.712311 440.2398161 0 0 NA NA NA NA NA +VAR_2005 440.2762321 440.2760651 440.2764749 560.7407806 560.4279554 561.0813024 9 9 0 258781.6913 203106.6841 144482.9808 190828.5549 189400.6357 145196.4929 187400.0964 167965.4522 79485.80254 75424.54108 77518.79963 32119.51633 24861.84121 31823.40348 12661.94154 5970.750103 4593.974083 0 0 0 0 0 0 440.2762321 0 0 NA NA NA NA NA +VAR_2007 440.3572692 440.3571757 440.3578024 671.380274 670.5622053 672.1028765 21 16 5 1504952.266 1644215.191 1812170.993 1411749.202 1439921.257 1380561.782 1473951.346 1421061.553 1160799.561 1163485.739 1138252.547 982607.1189 936401.0248 934184.1885 726982.6082 786506.7803 758216.6689 678994.6658 680446.5311 673641.5126 663147.0333 605226.893 678505.8578 440.3572692 0 0 NA NA NA NA NA +VAR_2008 441.2966141 441.2964032 441.2968512 45.56912306 45.13922419 46.09322612 16 16 0 1355218.333 1195599.274 1234532.532 1380739.399 1303847.497 1534529.331 1526577.631 1476189.954 1300264.143 1132520.031 1163304.754 1165436.827 1195019.949 1249501.888 1162100.945 1157257.316 1218203.186 783977.9161 730081.8107 435569.4053 330952.1114 287099.2142 489314.8696 441.2966141 0 0 NA NA NA NA NA +VAR_2009 441.3201473 441.3199826 441.3202694 722.3475622 721.8059259 722.7301687 9 9 0 370010.0642 294891.0421 215178.7344 207356.2927 163518.3331 199877.125 205534.8296 194821.5022 70015.861 96339.53973 89415.79518 27013.34881 24310.8218 21206.95058 14023.86697 4431.0454 4641.21587 3101.569936 0 12732.68787 3524.242769 4857.984648 3144.493262 441.3201473 4.5 441.318 AC1L1J9U NA NA NA NA +VAR_2010 441.3606244 441.3601362 441.3609316 671.6743173 670.6479531 672.2908983 21 16 5 303783.7502 371159.5052 357458.7836 296161.3075 283855.378 323906.7419 305250.9204 287705.7528 233765.7104 219355.9181 218475.2553 190027.5614 217458.7018 192630.4729 157674.271 174016.9659 169707.2467 137414.7303 123215.9486 144707.1013 156076.6221 137060.3262 133173.6401 441.3606244 0 0 NA NA NA NA NA +VAR_2012 442.9808571 442.9806066 442.9809428 342.4524979 342.1044305 342.5281833 12 12 0 1174774.754 1036309.892 860959.7039 989604.3917 1009286.061 963376.3313 990765.3951 981241.87 475311.9552 490822.5546 503580.0848 173267.3855 185928.025 175716.0251 52999.83052 56401.19566 52187.46463 0 0 0 0 0 0 442.9808571 0 0 NA NA NA NA NA +VAR_2014 443.2394236 443.2392774 443.2400861 720.3461354 715.5952103 720.728527 9 9 0 554781.4957 380942.629 315000.1167 337589.1432 260485.3724 319448.4461 279165.7502 305575.6009 111846.8333 129854.5636 104253.5886 41872.90054 35210.90213 34622.03571 19899.86714 3525.540779 6263.802909 9239.011338 6009.539519 16789.00818 8314.212901 0 7820.681926 443.2394236 0 0 NA NA NA NA NA +VAR_2018 444.3310936 444.331002 444.3313354 682.7415787 682.5524678 683.1498836 14 9 5 202908.0202 149290.2764 352211.2389 297401.4843 311075.2035 216373.2078 240818.389 258758.1998 163650.6147 193314.3032 160756.6224 159269.5718 170654.6972 117419.3392 121523.212 111738.8124 117196.641 196689.5472 139913.2234 141995.0187 147554.2353 124470.4763 171718.7314 444.3310936 0 0 NA NA NA NA NA +VAR_2020 445.2871896 445.2868795 445.2874494 378.2272293 377.9189816 378.8332072 20 15 5 410346.3984 299196.4953 298801.8475 309640.8394 392260.3064 320387.5654 310056.7713 362217.0827 246888.414 248929.4347 244298.1204 210487.7375 225167.7699 205627.3533 191775.5702 169634.9762 183437.9534 151563.2489 166671.9495 163139.9498 170568.5435 149108.8498 141531.0624 445.2871896 2.2 445.286 AC1L2VFN NA NA NA NA +VAR_2025 446.2586819 446.2585386 446.2588813 324.9117136 324.7486218 325.3058821 23 17 6 383272.1822 374687.2444 371775.2506 407099.339 388784.4915 420746.725 374868.3271 378083.4519 275709.5578 281616.2398 265292.8279 197338.3241 205651.9971 203044.0562 177145.6512 190142.5753 170997.0478 153346.2174 152117.2616 139415.1804 148702.045 150877.6441 127977.658 446.2586819 0 0 NA NA NA NA NA +VAR_2027 447.105879 447.1050497 447.1060006 74.81855594 74.6693721 75.33073161 11 11 0 148068.1865 102006.2075 88415.73276 110498.333 114353.3087 91935.05751 116368.7122 91117.5782 50268.32204 60303.43366 57964.70074 30455.34761 23314.47943 18000.88671 3163.37195 8536.262299 9208.440643 1201.340604 0 0 0 0 0 447.105879 0 0 NA NA NA NA NA +VAR_2028 447.1330641 447.1327946 447.1332606 254.6118877 254.2194697 255.0381374 9 9 0 261250.4058 238937.1645 169034.4001 210371.8406 234189.0123 197595.3851 231480.7601 219333.7202 103214.2887 111792.0161 103422.7863 46224.78884 33724.31516 39826.77555 14481.55611 4372.040809 10947.61856 0 0 0 0 0 0 447.1330641 0 447.133 Febantel NA NA NA NA +VAR_2031 447.9309677 447.9308178 447.9312481 51.99111582 51.40078624 52.51587131 11 11 0 270848.8381 240426.6475 188337.6153 207845.2739 291355.4066 242635.9319 243013.1999 250585.3604 158192.7805 198580.361 190569.3485 109814.6897 122257.1246 81332.28143 42704.60371 32940.65893 45248.81542 0 0 0 0 0 0 447.9309677 0 0 NA NA NA NA NA +VAR_2034 448.3047707 448.3042972 448.3048962 523.1989213 522.8670054 523.6130036 10 10 0 517426.5866 486211.5047 351137.1195 346124.8327 371688.5321 363967.2439 380006.4557 362671.8227 192963.7641 180928.8208 166656.1959 61284.68101 67243.0113 63139.92626 28126.3063 17765.97837 25805.61752 0 0 0 0 2790.040535 0 448.3047707 0 0 NA NA NA NA NA +VAR_2035 448.304807 448.3043866 448.3050301 492.3104742 492.0800261 492.8282216 12 12 0 581099.3891 470118.6019 352634.0139 412548.2227 410566.3499 394429.7561 389437.9364 427626.5011 171670.1605 197570.8602 204415.7268 72716.22217 71169.60853 71535.91235 17403.50054 21629.45365 26027.811 0 0 0 0 0 0 448.304807 0 0 NA NA NA NA NA +VAR_2036 448.3412161 448.341077 448.3418754 673.4766111 672.8876545 673.9222465 13 13 0 588244.2031 443570.6495 255535.0207 446533.2142 401265.6631 411630.9849 397060.3258 396550.5506 171089.1616 165790.9886 164614.5767 60089.07045 66176.28728 59210.87407 11648.27832 4018.946823 20115.79657 0 0 0 0 0 0 448.3412161 2.2 448.342 "ESCULEOGENIN A" NA NA NA NA +VAR_2037 448.6667016 448.6666134 448.6668117 47.63794462 47.09213585 47.70300973 9 9 0 872206.6525 797065.0898 644852.5948 951672.0144 899476.0389 798995.8347 861141.0304 907489.313 576703.6327 473880.5876 643963.2373 309299.7092 349269.8759 407945.9546 214261.6302 167633.8934 176498.5852 0 0 0 0 0 0 448.6667016 0 0 NA NA NA NA NA +VAR_2038 449.3704369 449.3702361 449.3705577 750.9790523 750.3539985 751.4874548 13 10 3 278714.4399 312249.4598 246048.7581 232934.3644 329096.2671 322681.9705 405445.4607 297841.5638 112332.3439 84480.65006 131316.9358 64055.93789 74145.2217 83438.57882 34980.27802 40980.74302 67300.58936 39434.29292 41995.36846 103049.2609 62783.20681 114793.7549 23979.36167 449.3704369 0 0 NA NA NA NA NA +VAR_2039 450.3204635 450.3202146 450.3206213 492.2998005 491.5326348 493.4193456 11 11 0 259026.2972 176125.2317 145579.9804 144999.7196 156277.2111 163587.4311 140699.6361 140721.4903 72347.13041 54148.31033 47004.19209 22680.70713 11521.7795 20605.33017 0 0 4196.544069 1725.64547 0 1677.511134 0 0 0 450.3204635 2.2 450.321 "Glycoursodeoxycholic acid" NA NA NA NA +VAR_2040 450.3205343 450.3203717 450.3206669 557.4006188 547.0009292 557.7126418 14 13 0 1255122.956 1048710.894 758437.738 789610.9268 746341.5004 797652.1666 783203.1901 773999.7351 346897.1933 346390.3353 358526.4302 115476.0004 123150.4339 212323.9781 59361.48306 54516.61586 68913.41941 2255.119825 0 0 0 2186.068166 0 450.3205343 0 450.321 "Glycoursodeoxycholic acid" NA NA NA NA +VAR_2043 451.3237882 451.3234074 451.3238782 552.2546712 546.9857353 557.7126418 12 9 0 322423.7939 246382.7273 192786.9405 228133.3569 177296.5698 211788.1805 199067.5558 183940.3267 175686.6997 90495.52163 165656.6746 46043.28458 43124.70951 52738.76658 8994.824175 5048.309515 7423.913401 2169.471916 0 2013.166127 0 0 0 451.3237882 0 0 NA NA NA NA NA +VAR_2046 452.2398583 452.2397103 452.2401157 420.81099 419.9626859 427.3660959 14 14 0 963593.4824 391796.6602 107046.7398 498226.369 493708.5901 506519.9653 494783.7213 521303.0455 225280.1775 228218.5348 215406.8799 107635.0191 114790.4704 109435.5156 59437.23269 33566.39451 55305.38088 1502.547073 1568.766061 0 0 0 1811.691987 452.2398583 0 0 NA NA NA NA NA +VAR_2047 452.2762319 452.2758786 452.2763605 632.9559957 632.5391445 633.2619712 11 11 0 919449.7251 677791.4308 410018.9756 566575.827 496394.3615 593079.3844 577344.4254 568970.6804 206944.5327 219615.2616 184674.0324 84198.05596 61152.1961 67931.71731 8127.445543 9574.510939 13020.75595 0 2277.485792 2816.785156 0 0 2465.159311 452.2762319 0 0 NA NA NA NA NA +VAR_2050 452.7364297 452.73635 452.7365827 371.7334362 371.2555426 372.3606747 12 12 0 258286.1728 246058.9404 182089.0085 227410.6987 231758.3859 221558.8169 209654.4515 202323.6503 92562.08879 124038.3872 102644.6408 45231.3422 56945.67767 35750.71007 22681.38864 24238.82693 18369.13867 1297.577489 0 0 0 1327.316444 0 452.7364297 0 0 NA NA NA NA NA +VAR_2052 453.2381261 453.2377496 453.2383359 372.0969013 371.6613014 372.4220916 10 10 0 113816.0803 91576.09525 78472.43836 112896.7337 85022.99577 109302.7537 97625.13424 103391.3136 46824.13031 45286.92773 42073.65712 7733.191243 16622.31311 21054.59251 7081.651821 5684.522481 10862.46839 0 0 0 0 0 0 453.2381261 0 453.24 "Alfentanil hydrochloride" NA NA NA NA +VAR_2057 454.2555222 454.2553065 454.2557124 442.3220597 442.1930387 442.9526416 11 11 0 223961.4976 146380.2027 100527.3793 164406.1371 148177.8895 157723.6622 146711.4846 169042.323 60880.26838 51341.09806 64167.33658 14126.83316 13222.06403 22410.56212 1463.640849 3903.316646 8293.993359 1608.735656 0 0 0 0 0 454.2555222 2.2 454.257 DHPC NA NA NA NA +VAR_2058 454.291934 454.2918197 454.2921191 680.6422666 680.2451022 680.9470061 17 17 0 6579450.731 4859167.288 3051263.968 4618831.66 4582813.768 4705466.713 4586302.587 4626007.52 1565350.304 1580887.705 1378411.561 537276.7573 550975.3143 501200.4115 233248.5713 213558.6135 194251.7232 23440.82371 16336.94917 4219.573032 0 18001.27203 19439.4679 454.291934 2.2 454.293 P-1110 NA NA NA NA +VAR_2060 454.3729132 454.3727824 454.3730415 708.2655826 706.9094808 708.8721121 10 10 0 670556.4319 640020.3309 511165.0942 449695.028 524129.907 535575.3547 461515.5579 560110.0582 270740.0866 242921.9663 269308.553 123480.3348 116594.4512 117285.4895 47316.7034 54832.95309 46040.17003 38893.01118 33428.46661 10336.68506 31350.31332 13321.79408 41107.54838 454.3729132 0 0 NA NA NA NA NA +VAR_2061 454.3882061 454.3880608 454.3883343 750.7318676 748.05582 751.2811102 13 13 0 424976.6405 338994.0552 268932.5091 355525.8405 311379.392 363068.0677 388804.4307 364777.6815 167896.6878 191969.3771 175875.1434 146227.5593 96203.81031 119341.3262 106084.2584 113504.8436 101061.9678 93079.72863 76342.70426 65141.81801 53015.9057 44611.6581 76947.95385 454.3882061 0 0 NA NA NA NA NA +VAR_2064 455.2951812 455.2943798 455.2955096 680.5768612 680.3677839 680.9470061 13 13 0 1333395.707 929382.9337 598327.3897 878908.9849 883084.8384 972063.0201 956997.6605 872853.0935 320996.624 307467.2062 304807.6067 101430.1518 120538.0271 108942.5534 43032.21796 37754.18321 39440.44213 0 0 0 3267.195267 0 0 455.2951812 0 0 NA NA NA NA NA +VAR_2065 455.3333725 455.3331467 455.3335662 831.9266802 831.4932431 832.5337396 14 14 0 699567.264 341023.0246 448648.7308 360975.7785 281347.3906 280512.0951 247864.3447 308788.7138 254455.284 236865.6941 201111.9164 177817.6285 143538.7391 167563.9593 47543.22715 61092.49057 46236.52414 0 0 0 0 0 2932.987334 455.3333725 0 0 NA NA NA NA NA +VAR_2067 456.3310252 456.3309014 456.3312813 563.9568524 563.5051265 564.1142355 12 12 0 590838.468 539900.6472 371372.5516 411598.3099 445942.4196 403659.2147 454482.7227 426438.854 182883.6752 178732.7663 186596.7191 72362.09848 68419.97934 71326.3614 33980.62819 28789.14785 29272.98391 4477.490699 0 0 0 0 2632.579785 456.3310252 0 0 NA NA NA NA NA +VAR_2068 456.7096842 456.7095603 456.7098355 53.0160154 52.39365149 53.07975586 9 9 0 392005.8015 304982.8914 462248.5168 324562.8206 418648.7015 481980.7311 327083.7081 366577.9561 113050.4471 145557.2221 150640.0061 23545.90036 36615.24365 10089.7628 4579.217308 0 0 0 0 0 3252.461768 0 1747.679022 456.7096842 0 0 NA NA NA NA NA +VAR_2069 457.3490609 457.3488623 457.3492516 810.5626741 809.9493848 811.2451234 22 16 5 510851.7319 477264.4687 522641.3235 450761.005 407438.1984 501184.3467 488387.1164 384832.5723 344471.9874 262462.3217 300019.9686 303918.1811 307402.4161 209190.7782 267965.7174 265830.7835 308737.6032 273798.6642 238822.6342 207589.2387 291563.6029 263241.3413 261249.5268 457.3490609 0 0 NA NA NA NA NA +VAR_2072 458.3467156 458.3465121 458.3470943 722.3468005 721.9469554 722.8843128 22 17 5 3366120.058 2461602.686 1848706.251 1816907.181 1779553.946 1837279.38 1797140.846 1874407.405 842316.5825 848471.4169 828784.2605 344488.001 316096.3257 316023.6288 173624.5001 203536.06 191707.3837 165894.0352 146826.4112 120238.616 111428.9316 103805.1119 150393.079 458.3467156 0 0 NA NA NA NA NA +VAR_2073 458.3467224 458.3465152 458.3467913 586.91841 586.5907485 586.9998465 11 11 0 559127.315 421433.0347 287164.8193 347792.6534 334281.7955 377485.3233 356424.5447 345856.7227 153312.4606 143948.6532 139032.6313 49051.62768 43099.48461 50319.49525 5785.369554 10941.98796 11159.13348 0 0 0 0 0 0 458.3467224 0 0 NA NA NA NA NA +VAR_2078 459.2788732 459.2779312 459.2796908 329.8202819 329.2290157 330.045101 11 9 2 101615.8277 161168.5701 108939.7079 131335.2462 119905.1369 134590.4814 135939.4398 135633.9468 86643.92364 75420.41784 83370.82381 68459.09262 60160.65544 65265.95359 46124.2623 47760.67154 51011.0867 44034.18014 50743.66148 43284.83333 40250.6556 49171.11215 43419.488 459.2788732 0 459.28 AM-36 NA NA NA NA +VAR_2079 459.3499516 459.3495585 459.3501753 722.524084 721.8059259 723.0139485 14 13 0 819003.5146 585561.7557 437105.9115 380693.0119 415246.4501 431569.8072 408661.3266 443215.1649 203439.9841 176339.4494 194090.8647 65721.79865 92864.4852 50229.03105 38851.22214 32267.83123 38128.60936 33142.55126 23973.18274 22623.28418 35712.04367 14051.56469 42369.02446 459.3499516 0 459.35 Baccatin NA NA NA NA +VAR_2080 460.2379915 460.2376635 460.2381659 329.3391598 329.1734865 329.9164925 11 11 0 88592.256 63648.19357 73343.66814 65924.89841 66356.55267 78900.78652 78276.47589 80331.62158 50533.63808 51849.26909 54008.53238 41496.91534 34213.44355 36632.42801 28570.84592 28773.00932 24816.40238 16999.60086 20838.91754 12970.36584 18387.54659 14853.80333 21822.61699 460.2379915 4.3 460.236 NA NA NA NA NA +VAR_2082 460.2811563 460.2801516 460.2815688 653.3421742 653.2085421 653.5518999 12 12 0 586076.1561 430701.7339 245117.3563 338882.8762 357587.1147 389775.8494 361456.8022 327377.6518 138223.4735 136351.3836 139483.8944 40691.35421 66756.32952 47534.86504 8634.364559 7569.470565 11618.95676 0 0 0 0 0 0 460.2811563 2.2 460.280 "BW A868C" NA NA NA NA +VAR_2084 460.967477 460.9673458 460.9677427 55.76303873 55.62239816 56.0101673 17 17 0 2045994.993 1839386.802 1211414.473 1692393.752 1772406.052 1864251.444 1607354.378 1653945.818 622730.4131 635893.7578 679065.3676 241773.6195 229890.3994 259257.791 127062.4766 136560.2357 133124.2632 0 0 0 0 0 0 460.967477 0 0 NA NA NA NA NA +VAR_2087 462.2900035 462.2897089 462.290222 309.9841379 309.6185974 310.4590286 14 14 0 69025.80566 101050.3594 87712.42814 86840.62742 84695.73244 89650.45642 90337.15391 83894.88984 48419.04546 54265.05396 57083.59386 39173.29848 40591.69434 35711.6813 28519.40942 24931.99255 26023.82132 17160.24573 17046.79244 13055.86994 15749.01763 15344.89032 10486.73458 462.2900035 4.3 462.292 Verdamicin NA NA NA NA +VAR_2089 462.9644995 462.9644131 462.9647573 55.76303873 55.69125343 56.16083091 11 11 0 556151.193 628420.2144 371989.2546 498810.105 534485.2522 542720.9349 526038.1555 510295.4072 213484.4855 171867.2916 193772.8952 76955.70279 80128.93735 63679.03686 29061.74021 42966.96791 35351.18205 0 0 0 0 0 0 462.9644995 0 0 NA NA NA NA NA +VAR_2090 463.1054419 463.1051685 463.1055441 254.6362915 254.3853274 254.9731768 11 11 0 369660.6421 318259.4381 213762.5786 349766.9349 337898.3329 348962.0586 349502.0286 366456.5014 178050.7457 160374.4629 146592.1692 55217.16593 64131.72247 41577.09418 17394.0742 17789.31618 21375.0088 0 0 0 0 0 0 463.1054419 0 463.105 "Eletriptan hydrobromide" NA NA NA NA +VAR_2092 463.2318008 463.2315907 463.2327 566.2209686 565.8642274 566.3596236 14 14 0 821430.2733 602149.7043 525526.6645 571471.0273 497570.0911 531386.8481 515277.4273 538978.3694 235799.7966 218338.6977 222341.6916 84027.68198 76277.96862 86638.45925 14830.097 18162.43711 15196.07166 0 4099.007258 0 0 0 2259.936038 463.2318008 0 463.232 "hydrocortisone hemisuccinate" NA NA NA NA +VAR_2093 463.3020178 463.3019133 463.3022228 722.3264883 722.041113 723.0329392 9 9 0 476221.5613 357239.923 264707.8781 291892.9389 282272.5508 243595.5112 267090.1362 265053.5819 104578.6922 98533.73203 97161.30569 43568.09356 50643.93774 46390.55128 28818.48343 20038.9545 17044.63538 24493.36942 2861.960177 24689.75126 7444.683202 0 28114.58486 463.3020178 0 0 NA NA NA NA NA +VAR_2094 464.190569 464.1903714 464.190673 422.4748321 421.9521523 435.1720619 25 17 0 747817.1538 1039509.337 747193.0231 959092.4554 740958.3243 898559.5909 888770.3758 878651.1073 379522.7348 416990.1456 406502.3203 197621.5265 176398.2344 141617.6682 98768.39926 89743.78386 55058.64531 0 0 0 0 0 0 464.190569 0 464.191 "Dihydronorcodeine 6-glucuronide" NA NA NA NA +VAR_2095 464.2819063 464.2817601 464.2824158 497.7612182 497.5621464 498.1785287 9 9 0 325291.6256 249994.9914 168059.034 164613.4153 177709.3741 185496.4372 172634.5944 160872.5592 57230.77623 70257.43876 73520.03613 21470.61828 20497.27027 19999.49971 0 0 0 0 0 1914.327271 0 0 0 464.2819063 0 464.28 PE(17:2(9Z,12Z)/0:0) NA NA NA NA +VAR_2097 465.1938897 465.193678 465.1940571 422.0265948 421.5078888 422.518165 9 9 0 186135.3618 163496.6476 145363.8232 191605.7419 139259.8922 213823.8434 204447.5058 160528.6001 103815.1797 93440.81347 100851.113 24531.01964 42280.35698 35759.25175 18391.50456 20442.86886 9858.669226 0 0 0 0 0 0 465.1938897 0 465.194 "Basic Red 1:1" NA NA NA NA +VAR_2101 466.1961979 466.1960815 466.1964656 378.9227402 378.6809785 379.3108717 9 9 0 179500.6912 158709.3734 15973.35685 145260.5069 142058.9206 126728.9815 133984.9001 123476.7489 60546.3395 59005.52123 59195.4648 29095.28649 30549.32638 45306.3451 8843.988783 6971.688247 10953.35386 0 0 0 0 0 0 466.1961979 4.3 466.198 Acalabrutinib NA NA NA NA +VAR_2102 466.3153644 466.3151674 466.3155875 492.2977662 492.0800261 492.7208597 13 13 0 957814.4034 751188.3856 603597.9465 644544.993 645563.109 697541.6594 685180.8476 702465.8777 298869.247 323469.7644 292767.1899 119182.2729 125112.8642 105091.3324 32585.38819 42258.65265 38707.29482 0 0 0 0 0 0 466.3153644 2.1 466.316 "Glycocholic acid" NA NA NA NA +VAR_2105 467.3002997 467.3001302 467.3008676 381.7906733 381.4332443 382.1989986 23 17 6 389795.4841 288174.9894 302353.056 354424.233 350680.5976 371301.2442 344987.132 326851.8496 265069.3522 229710.025 247906.0753 207871.9487 203136.617 198997.1474 198285.7404 167408.001 188882.012 141333.4213 192653.5585 158086.9865 135634.8025 145665.8124 145495.5194 467.3002997 0 467.300 Kummel NA NA NA NA +VAR_2106 468.3076241 468.3074592 468.3077578 625.0800696 624.9157816 625.3648602 17 17 0 20451773.53 15242999.48 10536653.21 12731123.89 12425189.75 12420044.09 12635473.95 13743748.09 4905619.241 5064998.229 4916497.048 1406137.091 1542875.481 1469004.847 412490.7425 447255.1919 433153.4978 10896.88317 2725.679217 0 0 0 0 468.3076241 0 468.308 1-Myristoyl-sn-glycero-3-phosphocholine NA NA NA NA +VAR_2108 468.3885873 468.3884079 468.3887816 743.917825 743.5462212 744.2749512 23 17 6 3847389.162 3816578.889 4689816.519 3543148.327 4076617.491 4260811.79 3828279.467 3546297.53 3105958.997 3195086.114 3253206.351 3163724.381 3128175.371 3085169.39 2976660.611 2861376.573 3063627.686 3118039.04 3467004.718 2207296.674 2555711.31 2129122.415 3013799.443 468.3885873 0 0 NA NA NA NA NA +VAR_2109 468.3885885 468.388359 468.3888356 709.9449984 709.2331491 711.907834 23 17 6 2157825.865 1622083.303 1756738.334 1918161.348 1769615.331 1913094.317 1909335.977 1814949.419 1527681.245 1831333.947 1836016.837 1371588.065 1297221.944 1541707.407 1548627.246 1262032.69 1490511.281 1404775.249 1308733.66 1067305.908 1241241.507 1014176.93 1333850.561 468.3885885 0 0 NA NA NA NA NA +VAR_2111 469.3108811 469.3107429 469.3111392 625.0800696 624.9157816 625.3648602 15 15 0 4774765.642 3448925.943 2364383.704 2814621.104 2846533.089 2868779.141 2820614.219 2800104.446 1102293.379 1102215.143 1047160.532 300138.8157 304005.5028 331759.2368 99397.10692 90757.64748 85413.2258 2424.418438 0 5803.371877 5941.078893 3310.473052 2578.772247 469.3108811 0 0 NA NA NA NA NA +VAR_2115 470.3142326 470.3138851 470.3147034 625.0800696 624.9721613 625.471492 9 9 0 390306.6306 301014.3837 178645.6041 197820.0234 223329.2085 229787.0799 223956.2423 207245.6076 89811.84901 85178.72849 59599.95896 18474.88286 14429.90915 11116.41653 2598.292216 2726.224229 0 0 2408.775904 0 2221.532015 0 0 470.3142326 0 0 NA NA NA NA NA +VAR_2116 471.1977686 471.1975681 471.1979567 203.4458119 201.1025483 204.8524175 14 14 0 254443.88 227929.5875 153781.179 207781.8901 197258.9967 186572.2262 206406.7144 190842.1474 100246.0093 95014.10612 110241.8183 51393.06589 41552.07989 39993.20646 20734.51046 16206.14743 10749.68902 0 0 0 0 0 0 471.1977686 0 0 NA NA NA NA NA +VAR_2118 472.3024094 472.3022462 472.302578 547.0955119 546.845333 547.2276344 12 12 0 1752897.633 1394037.222 1048521.516 1069572.052 995001.2018 1127366.495 1101470.369 942717.2638 472570.7287 458820.7782 376108.9791 149173.3344 136599.4571 156038.1533 36878.88872 31435.2824 28332.91844 0 0 0 0 0 0 472.3024094 2.1 472.303 "Sodium glycochenodeoxycholate" NA NA NA NA +VAR_2120 473.343944 473.3437471 473.3441605 743.8983678 743.5462483 744.2749512 21 16 5 365799.0381 349745.1118 438278.7798 354016.8448 405720.8396 324246.435 341562.7826 325182.9591 251093.1127 324092.9526 291490.0004 281884.3364 227845.576 273908.7476 263887.6233 216332.264 247281.7921 267088.7714 238757.6891 197153.9289 203795.4503 218619.3284 272297.9475 473.343944 0 0 NA NA NA NA NA +VAR_2121 473.3439766 473.3437459 473.3441466 709.6536453 708.980342 711.364769 23 17 6 673932.0005 670053.5009 618753.13 697332.4534 626382.1716 623073.6441 619421.0316 638676.8084 451387.0694 490115.856 486322.8343 344440.9673 381620.6609 420750.6242 349149.3046 342265.3105 309811.6613 343828.6853 313409.449 376386.5588 362410.0898 353347.2196 317441.0245 473.3439766 0 0 NA NA NA NA NA +VAR_2124 474.830139 474.8297349 474.8314823 41.78145342 41.65007023 41.91291935 11 11 0 1307608.363 1537501.785 4776791.91 2830560.609 2398246 2583483.675 2613520.035 2584000.005 1236362.944 1208532.662 1310371.646 659363.778 625890.4749 523914.1189 171765.6005 245424.7217 159056.0655 0 0 0 0 0 0 474.830139 0 0 NA NA NA NA NA +VAR_2126 475.1319743 475.1317439 475.1320534 254.7911581 254.5510998 255.0381374 12 12 0 392987.4233 447424.1757 328947.5607 430201.8825 430930.6323 402397.3187 372514.9251 411582.2571 243507.678 234808.3443 251678.2395 110147.2023 111306.8491 110029.8405 30772.35875 29006.7652 46919.55925 0 0 0 0 0 0 475.1319743 0 0 NA NA NA NA NA +VAR_2128 476.2738784 476.2736948 476.2743813 680.7177084 680.3677839 680.9504291 12 12 0 1119371.779 724828.2026 501147.9222 767285.3645 684776.6484 659443.2606 671994.9838 701423.0125 221050.7004 240526.8983 252042.2151 90643.21478 78729.25139 75830.42163 33772.51048 26721.83001 19067.21781 0 0 0 2952.413843 0 0 476.2738784 0 0 NA NA NA NA NA +VAR_2129 476.2762526 476.2760941 476.2763791 619.0144441 618.8389943 619.3108327 10 9 0 682652.2549 525698.3299 335927.5888 458475.8974 426724.8429 432215.5826 453086.8653 476401.5732 149718.5078 179947.3966 177262.4569 55855.02317 45358.68282 41422.25251 2048.126891 5773.49889 6363.116444 0 0 0 3238.229198 0 0 476.2762526 0 0 NA NA NA NA NA +VAR_2130 476.3056271 476.3054691 476.3058326 329.699233 329.2290157 330.045101 23 17 6 2013490.03 2875373.614 2085763.622 2479965.074 2495341.436 2543427.68 2490935.138 2534852.65 1691906.508 1662696.189 1667438.055 1266511.08 1276720.811 1183703.24 1074959.332 1046249.25 1103212.564 885988.6348 918184.842 873498.7201 852519.9373 913290.5523 892795.6466 476.3056271 4.2 476.308 CHEBI:7528 NA NA NA NA +VAR_2131 477.3089155 477.3082089 477.3091319 329.7230751 329.2290157 330.045101 23 17 6 370908.6801 527298.6236 380667.6277 458328.0127 471431.9706 477685.9227 477312.87 467198.7459 312180.2238 293424.1683 326694.8295 242105.5437 215701.439 218862.8866 205998.326 189599.0801 193255.9083 172035.6341 158908.6192 158333.3232 152952.0772 154475.5546 161830.0081 477.3089155 0 0 NA NA NA NA NA +VAR_2132 478.1963078 478.1959472 478.1965848 464.1680343 463.5855426 471.011666 14 13 0 660382.2032 678006.6503 148747.6969 455093.6625 427870.5022 417233.8811 440538.313 464744.6225 205787.998 205524.6417 227334.6968 80107.08961 86483.50051 81295.81879 26180.56262 34224.38506 21511.53818 1777.923817 0 0 0 0 1675.902035 478.1963078 0 0 NA NA NA NA NA +VAR_2133 478.291932 478.2918264 478.2921768 653.3208799 652.9604682 653.5518999 17 17 0 26480126.94 20335589.63 14104588.34 17678212.28 17949864.91 17437422.44 17558516.4 18044703.95 7243339.428 7156003.943 7275822.074 2717743.183 2593864.543 2721567.716 729602.9719 714535.6218 722174.9698 2942.067905 0 3145.235295 0 16239.04568 5154.169042 478.291932 2.1 478.293 LPE(18:2) NA NA NA NA +VAR_2134 478.3263453 478.3244915 478.3278722 695.402876 694.8572543 695.982573 16 16 0 5496465.937 3804449.457 2157743.047 3718963.968 2889131.264 3763958.175 3672992.614 3753665.42 1002382.874 820962.5746 1188897.057 379705.8897 304070.4313 322006.1224 133393.9508 110139.9207 147221.8211 10826.0981 9258.390508 85192.12722 25270.59585 12486.22144 41482.44325 478.3263453 0 0 NA NA NA NA NA +VAR_2136 479.2952527 479.2950243 479.2954664 653.3208799 652.9604682 653.5518999 17 17 0 6447170.789 4753508.91 3255448.834 4199329.962 4249540.519 4061793.054 4048612.819 4287705.016 1610820.031 1459998.6 1637821.08 591929.7726 587807.1577 615006.3101 167824.7706 153137.9039 151798.8495 2838.701656 0 3356.422503 0 0 3549.718994 479.2952527 2.1 479.294 NA NA NA NA NA +VAR_2137 479.3299045 479.3285166 479.3314045 695.3891422 694.2964721 696.1946118 9 9 0 1496912.07 839723.781 717024.9739 938093.6207 693291.17 1208612.556 1009874.602 1262948.269 332996.612 207922.6996 278856.6988 120126.3136 74559.79601 66152.82498 20790.78449 23715.70426 32433.16684 14498.1168 0 5254.928091 0 4026.981838 12162.34998 479.3299045 0 0 NA NA NA NA NA +VAR_2139 480.2119733 480.211812 480.212232 353.5586983 353.3743633 353.8234355 12 12 0 549205.2675 533614.789 246015.1844 471776.9739 445756.6149 445880.0125 477225.1477 407896.8057 231198.4414 220682.2785 228273.3617 97707.69321 88950.61532 98112.04674 36500.22335 38745.66034 56493.42331 0 0 0 0 0 0 480.2119733 2.1 480.213 nicardipine NA NA NA NA +VAR_2141 480.298525 480.298345 480.2988441 653.3401173 653.2085421 653.5518999 9 9 0 505258.4568 421807.5283 256612.7749 303254.8636 375257.5317 319284.402 329161.0112 353397.1793 133932.4668 156189.3054 156094.0763 44958.27496 37245.73974 29779.0408 8046.486449 3282.992105 16592.86583 0 0 0 0 0 0 480.298525 0 0 NA NA NA NA NA +VAR_2142 480.3075597 480.3074159 480.3077386 695.982573 695.6931709 696.2414454 17 17 0 8499660.035 6883027.577 4884826.295 6764849.099 6870776.51 7223833.932 6883693.314 6644325.059 2989915.799 3100697.705 3168709.091 1201505.379 1153428.464 1225963.549 364512.8715 313179.7848 349677.3566 5839.521066 0 3756.00058 2897.341623 0 3223.713916 480.3075597 0 480.308 LysoPE(18:1/0:0) NA NA NA NA +VAR_2143 480.3439723 480.3437478 480.3445442 719.9560108 719.2712314 720.4645791 15 15 0 5040979.742 2939055.107 1890845.283 2756806.743 2839792.576 3226955.089 3170101.275 3177723.469 1142274.788 1188099.354 1177179.979 345666.4704 334305.2766 331179.133 80678.20683 65240.62805 83387.85996 0 0 0 0 4123.756793 2704.684856 480.3439723 2.1 480.345 PC(O-16:1(11Z)/0:0) NA NA NA NA +VAR_2144 481.1233938 481.1232729 481.1235941 476.9635473 476.7521099 477.5730089 14 14 0 694678.2098 477788.407 447903.3487 507460.4355 438288.013 447485.4522 458993.8408 479870.6003 236970.1858 223675.047 241070.7521 114504.155 98200.47321 99224.71726 27428.17466 30832.84074 36415.38469 0 0 0 0 0 0 481.1233938 0 0 NA NA NA NA NA +VAR_2145 481.3110173 481.3107506 481.3112273 696.0247429 695.7594709 696.2414454 13 13 0 2231574.767 1656015.541 1156067.21 1652194.865 1601268.105 1448004.525 1586118.948 1768316.844 682480.0764 606604.5241 706018.3453 258010.9336 265619.5323 218480.9998 56243.6683 58871.29211 87101.74489 0 0 0 0 0 0 481.3110173 0 0 NA NA NA NA NA +VAR_2146 481.3472433 481.3466034 481.3473585 719.9217561 719.107339 720.9359878 13 13 0 1207020.865 733025.0583 417185.2706 618077.1179 685652.6334 794275.7986 736345.8768 805625.9138 248466.7839 245996.9674 248145.5442 61834.91153 65064.77412 73287.54245 24519.83043 6596.425713 9891.400798 0 0 0 0 0 0 481.3472433 4.2 481.349 Dfdm-calcitriol NA NA NA NA +VAR_2147 482.323238 482.3230868 482.3246867 748.7968526 748.4261545 749.1066992 17 17 0 3757877.586 2639664.208 1790121.351 2513313.286 2647522.354 2961263.914 2854551.632 2760554.144 1050352.2 1045389.676 887588.8714 530395.4955 446605.1359 432366.9732 177645.3065 210096.1118 213772.7929 0 0 0 3704.263883 3474.305903 0 482.323238 2.1 482.324 1-pentadecanoyl-sn-glycero-3-phosphocholine NA NA NA NA +VAR_2148 482.3232858 482.3231267 482.3234048 659.2303372 658.8366361 659.4996276 17 17 0 9920650.706 6953957.305 4135917.532 5540180.427 5694599.707 5966156.183 5961283.194 5740596.969 1862794.224 1680898.849 1882618.329 411151.9395 529110.341 413709.7771 159382.7427 139342.5156 137213.0963 0 0 0 0 3428.45566 0 482.3232858 2.1 482.324 1-pentadecanoyl-sn-glycero-3-phosphocholine NA NA NA NA +VAR_2149 482.359635 482.3594746 482.3599426 724.3171677 723.4274914 724.8067761 14 14 0 6002471.097 3889483.775 2408596.803 3466185.443 3719460.877 4248367.199 4260341.209 3852486.292 1157105.979 1132225.549 1077421.21 328282.346 352098.5746 334807.4745 119955.159 152596.2884 115321.2002 0 0 0 0 0 0 482.359635 0 482.360 1-hexadecyl-sn-glycero-3-phosphocholine NA NA NA NA +VAR_2153 482.8310988 482.8294341 482.8315234 47.62862587 47.10131857 48.23242493 9 9 0 899697.3204 924371.7771 644200.1783 673889.5391 774328.1711 938577.6179 749377.5682 738373.2913 490152.9558 430562.3197 406114.6972 249937.5629 219908.6376 319240.9242 166628.8205 159388.4612 146257.3355 0 1219.961761 3940.912241 2699.174036 1867.699615 4712.323213 482.8310988 0 0 NA NA NA NA NA +VAR_2154 483.1390832 483.1389554 483.1393008 493.9976509 493.9192443 494.3587289 11 11 0 430300.8131 284245.3458 186592.6162 228381.5096 264376.3594 289649.6701 246961.3525 276513.8407 113080.9473 93745.69349 105839.9775 30709.26673 27169.31855 42377.28645 10112.86439 6432.289003 6146.141919 0 0 0 0 0 1795.860693 483.1390832 0 0 NA NA NA NA NA +VAR_2155 483.3264798 483.3262984 483.3266256 659.3139692 658.9286469 659.7150294 11 11 0 2199857.712 1462102.161 957417.9304 1139974.246 1393156.675 1282452.326 1206951.862 1200011.268 380432.1857 317327.1404 411827.0935 99981.91193 82006.00468 81882.4525 35712.56921 24893.17729 19306.91577 0 0 0 0 6465.979132 0 483.3264798 0 0 NA NA NA NA NA +VAR_2156 483.3265541 483.3263522 483.3268639 748.8277958 748.4261545 749.3383267 14 14 0 965735.6952 575153.2212 462920.2985 559445.4484 586000.2815 687834.5665 633761.0889 578455.3567 216440.6029 205206.9011 181653.2333 103969.4587 113815.8971 99705.44848 32135.66924 48648.45476 41983.756 3464.637359 0 0 0 0 0 483.3265541 0 0 NA NA NA NA NA +VAR_2157 483.3283807 483.3282467 483.3285714 808.4632724 807.9022096 809.2339178 14 14 0 326596.2978 224853.0459 240050.5455 256934.5047 259338.9407 269066.0798 223664.2276 215440.5023 183452.116 173247 157663.0228 198203.3391 148070.0859 131014.8293 35587.46825 24562.68134 28078.85568 0 2979.627882 3124.417497 0 0 0 483.3283807 0 0 NA NA NA NA NA +VAR_2159 483.3628544 483.3627019 483.3630945 724.1914098 723.3716788 724.8067761 11 11 0 1431351.239 866403.6884 566786.8433 821484.0702 875816.4695 1048501.972 993294.4841 1000329.133 210535.0973 252964.1372 224548.1399 78225.37314 60940.23338 50387.71138 11470.33174 15323.13884 7233.000478 0 0 0 0 0 0 483.3628544 0 0 NA NA NA NA NA +VAR_2164 484.3835281 484.3833197 484.3837183 669.840394 669.1798612 670.5683921 22 16 6 1248726.446 1389417.083 1335332.684 1216434.799 1059740.865 1142355.586 1239478.047 1146675.361 860894.4048 912096.3928 925196.9965 801159.7909 838436.2088 782870.9167 566281.6878 667887.5679 643633.4528 551064.8152 542490.9533 536177.4571 477695.6731 479333.7089 521032.852 484.3835281 0 0 NA NA NA NA NA +VAR_2165 485.0874001 485.087082 485.0875524 254.7586575 254.4198714 254.9731768 11 11 0 315344.8007 302161.8974 248256.4197 302909.2203 298432.9346 301490.7643 302736.3003 311317.1598 181453.5153 176669.6102 169169.3793 85950.30325 75051.80517 85029.55228 35874.72346 21481.40622 36999.84907 0 0 0 0 0 0 485.0874001 0 0 NA NA NA NA NA +VAR_2167 485.3868133 485.3863274 485.3870966 670.26393 669.4783838 670.8342772 17 14 3 264449.2755 272425.96 374045.2488 219085.0573 277642.5238 254519.4217 296742.0374 237612.8759 200927.2893 167185.8857 189228.8241 188318.7319 182883.1677 180099.0637 139499.1333 168642.8872 147256.0887 117303.1257 129294.2503 120987.5152 106221.9517 108833.0117 107548.1996 485.3868133 0 0 NA NA NA NA NA +VAR_2169 486.6572337 486.6570831 486.6574982 47.63794462 47.09213585 48.09798395 11 11 0 1856164.363 1703916.128 1485159.765 1753231.369 1746756.405 1830988.376 1803085.792 1770219.624 1200178.187 1230370.941 1301187.776 686364.5178 754282.2869 655429.9189 423374.501 420474.611 452947.2895 0 0 0 0 0 0 486.6572337 0 0 NA NA NA NA NA +VAR_2170 487.2302986 487.2299893 487.2304491 702.8947482 701.3687278 703.566725 16 12 4 298121.3869 256602.2072 294781.6286 287528.4425 194343.8562 262591.2083 244632.3957 267283.8679 176508.3547 173991.3492 243363.8791 113711.3773 123299.3178 106194.5129 108574.1982 91145.03429 90467.4056 91574.42228 87721.10713 130103.5292 72928.49283 137267.6576 111080.4749 487.2302986 0 487.230 Apadenoson NA NA NA NA +VAR_2175 488.2972819 488.2970259 488.2974009 492.2998005 492.0800261 492.7208597 9 9 0 356816.8162 273796.3811 190113.7471 213008.0758 205900.6556 210655.5342 235630.0673 224897.8812 113623.1854 106944.2159 95042.63046 42135.13332 39670.34326 39600.89199 7439.903407 13328.51335 10564.88753 0 0 0 0 0 0 488.2972819 2.0 488.298 "Sodium glycocholate" NA NA NA NA +VAR_2176 488.3573417 488.357269 488.3575951 681.627925 681.3299434 682.0231842 14 11 3 267559.6795 180878.4478 431675.1898 397112.7227 313107.8888 359512.3675 326969.7698 321786.4171 218418.2818 254233.5129 250591.6162 159311.8695 178653.4841 152916.753 118473.8472 144438.6495 112939.326 183030.556 137705.6572 114357.9373 132706.6162 100328.0013 172249.7997 488.3573417 0 0 NA NA NA NA NA +VAR_2178 488.6543324 488.65416 488.6545881 47.6217667 47.09213585 47.70300973 17 17 0 4798534.897 5296562.365 4153081.349 4353031.98 4716114.712 4581074.111 4635268.866 4449581.732 2981410.912 3167283.809 3279693.232 1834168.054 1750753.529 1842038.935 1065033.669 1252262.829 1122250.95 0 0 0 0 0 0 488.6543324 0 0 NA NA NA NA NA +VAR_2179 489.3134395 489.3132056 489.3135845 385.2675432 384.7877344 385.6297323 20 15 5 370217.1367 279759.3398 276796.0043 313118.0982 333082.4948 272897.2378 304304.9143 255090.9013 256163.716 239254.2036 208959.7872 174650.8809 164926.4971 158026.1246 161623.5312 147357.0116 161923.2927 153503.2167 148848.4183 161075.3938 141258.1737 131771.6243 128999.2642 489.3134395 0 0 NA NA NA NA NA +VAR_2180 489.8149156 489.8141098 489.8152582 385.2702214 384.7262542 385.7008705 13 12 1 185869.6594 138629.4857 125953.7171 143080.8419 128300.4853 139792.2255 143285.4954 152018.1342 79165.61039 89642.13254 74322.54051 93805.22502 98184.41579 79009.54455 81469.17603 75278.61834 88756.61578 89265.44874 70962.56394 55060.15868 69821.7114 52925.3939 71990.09773 489.8149156 0 0 NA NA NA NA NA +VAR_2182 490.2848843 490.2847406 490.2850587 333.8569939 333.5716473 334.2914462 23 17 6 331195.8441 296900.3808 320946.0831 310708.3341 302320.1594 278852.5365 299860.3633 310755.2352 214325.4203 200430.2022 200539.0362 173934.0046 177687.7671 164630.6947 144392.4317 150979.6369 144196.9225 133919.4308 134859.4712 115745.3842 123387.3272 129865.6965 120754.4877 490.2848843 0 0 NA NA NA NA NA +VAR_2183 490.2895304 490.2894035 490.2902563 625.0719683 624.7260955 625.471492 14 14 0 4726476.285 3376481.848 2186316.026 2398350.767 2606093.941 2486336.206 2755745.166 2618018.131 749577.8669 823397.096 858087.3953 213066.5657 182743.002 188064.6716 57276.42141 46933.54405 45180.13736 0 2851.532698 0 0 0 6030.407562 490.2895304 0 0 NA NA NA NA NA +VAR_2184 490.6513889 490.6511889 490.6515807 47.62914857 47.14467116 48.09798395 17 17 0 5475151.392 5599860.974 4805795.421 4837539.254 5403286.039 5204026.376 5533826.819 5408815.719 3487710.831 3648019.692 3602009.279 2293085.322 2145569.743 2266196.896 1311989.53 1258052.702 1279314.013 0 0 1256.027805 0 0 0 490.6513889 0 0 NA NA NA NA NA +VAR_2186 491.2927735 491.2923072 491.2929257 625.0245141 624.7550337 625.471492 10 10 0 1071297.952 674417.6982 473691.7828 493785.3354 566670.3457 525849.0143 578195.1712 554201.5176 149193.6082 171730.4985 156626.2497 35217.77049 45251.58204 41315.70617 3335.415636 9953.592663 0 0 0 3478.751063 0 0 0 491.2927735 2.0 491.294 NSC166454 NA NA NA NA +VAR_2187 492.3005031 492.3001257 492.3007824 319.3428524 318.6587693 319.56961 14 12 2 54879.73491 54310.81029 50428.4364 50708.32094 43258.71982 47113.35627 54300.04625 43655.42374 45322.52766 43369.3596 35971.65199 36222.68722 33572.83645 35757.86408 37877.76191 38523.1829 31980.28329 36317.74977 35016.36178 29665.6294 23004.62427 34857.03911 26865.69587 492.3005031 2.0 492.302 UNII-MET7ZRB8Y7 NA NA NA NA +VAR_2188 492.6484613 492.6481995 492.6486398 47.62914857 47.14467116 48.09798395 17 17 0 3536161.87 3361617.473 3121582.881 2989788.79 3358813.655 3105197.132 3350498.677 3325956.648 2277775.502 2229450.792 2265611.104 1270783.224 1309184.604 1330273.925 762287.0872 847450.608 798469.6368 0 0 0 0 0 0 492.6484613 0 0 NA NA NA NA NA +VAR_2190 494.2843956 494.2836687 494.2849719 547.1055946 546.845333 547.2276344 10 10 0 655381.6104 556041.8775 461526.6871 425108.9425 322214.0957 441488.4654 327373.8464 405875.4554 240556.6619 208356.2083 188598.9639 80809.11731 73439.25105 64894.78793 21792.49016 13777.45487 17358.7078 0 2199.354703 0 0 0 0 494.2843956 0 0 NA NA NA NA NA +VAR_2191 494.3232863 494.3230988 494.3234245 642.3626741 641.9748672 642.5093704 17 17 0 54625963.53 38584083.13 28437362.54 33703930.67 33978269.61 34399125.73 33739010.55 32078464.53 13622390.23 13980306.16 12676947.27 4429261.772 4311621.834 4162275.148 1158641.268 1266016.607 1150948.69 23514.15367 3106.968565 0 5875.082094 17229.80271 0 494.3232863 2.0 494.324 2-palmitoleoyl-GPC NA NA NA NA +VAR_2192 494.6454184 494.6453297 494.6457058 47.6880332 47.14467116 48.16518383 11 11 0 1348393.265 1174699.272 1385619.806 1152916.946 1376698.482 1350425.627 1463473.57 1161617.607 845196.6535 888145.627 920968.2517 501274.3746 509030.0057 523842.2076 286296.0694 303500.678 247916.1178 0 0 1375.805914 0 0 0 494.6454184 0 0 NA NA NA NA NA +VAR_2193 494.8418949 494.8416558 494.8420694 48.19917727 47.2051913 49.23775075 14 14 0 644493.231 789845.7172 571521.8638 493187.5388 595491.4698 642227.7405 689022.1836 526058.6344 430617.944 422341.5283 418858.3475 245758.2143 270368.3339 236626.4216 154428.6073 119710.3909 152433.0869 0 0 0 0 0 0 494.8418949 0 0 NA NA NA NA NA +VAR_2195 495.32661 495.3263993 495.3269537 642.2891398 641.9055614 642.5039819 17 17 0 13896031.22 9889749.68 7131578.207 8332290.596 8410095.885 8566906.786 8725150.568 8256389.442 3387867.155 3399116.883 3181317.976 1098836.215 986986.6241 1006876.653 252684.807 252776.0558 253704.0673 2972.569361 0 3199.091014 0 0 0 495.32661 0 0 NA NA NA NA NA +VAR_2197 496.3299124 496.3297688 496.3300289 642.1722453 641.819301 642.4739505 9 9 0 1437125.779 1001294.971 688905.273 783499.786 721623.3655 864456.1345 780224.0551 815821.7867 336006.326 330146.2064 277539.5117 74728.09209 68301.80414 75722.12826 18680.56089 19402.77266 29376.56121 0 0 0 0 0 0 496.3299124 0 496.33 Sabine NA NA NA NA +VAR_2198 496.3388517 496.338694 496.3390682 695.1990225 690.1797145 695.7300438 24 17 6 1570240269 1178593279 699720733.9 1045573002 1058941402 1084203520 1076424450 1075868487 341175234.7 310844136.1 333794458.3 85051449.57 93572825.73 85682719.56 32471080.14 30831879.69 32173288.95 1652195.936 547048.5977 879944.1033 1397337.532 2044883.637 463462.5667 496.3388517 0 496.339 1-Palmitoyl-sn-glycero-3-phosphocholine NA NA NA NA +VAR_2202 497.2348418 497.2345528 497.2352617 545.3587005 543.313323 548.0312332 17 14 1 166428.2513 210122.3256 226128.3115 213761.654 183419.9046 159784.1742 192386.7959 150259.1318 141815.8575 131253.7815 161897.0547 79305.96408 125813.224 94293.13741 94403.14682 112135.7314 80652.27345 97345.59351 88484.30873 93778.70138 90584.93935 100285.2827 87085.64465 497.2348418 4.0 497.233 "Betamethasone 17-benzoate" NA NA NA NA +VAR_2203 497.3421411 497.3418228 497.3424222 695.2071183 693.1616477 695.570202 20 17 3 419753091.9 312597400 187371319.7 278408752.1 283782895.6 291832366.6 287114026.4 285343303.2 89414219.75 82197548.23 94094513.05 22244407.78 21747261.83 22576793.52 8173109.24 7872994.386 8282536.286 404779.9502 120949.16 133109.7995 430947.9523 312052.4762 83684.48585 497.3421411 0 0 NA NA NA NA NA +VAR_2206 498.3452392 498.3446803 498.3461738 695.1723766 694.9013241 695.6070015 17 17 0 51802955.22 39018697.47 21823440.54 33034031.27 36518321.23 33776008.46 35372309.24 35265175.03 10530919.01 9296755.378 10408377.16 2206195.375 2186140.194 2262396.232 792480.7133 687846.7928 769198.5564 21849.13756 0 3468.968527 20079.94891 23890.1836 0 498.3452392 0 0 NA NA NA NA NA +VAR_2208 499.3464485 499.3449599 499.3478862 695.2256684 694.9556939 695.570202 13 13 0 4569284.17 3122837.681 1928407.574 2605185.586 3040308.549 3195343.075 2823613.334 2680475.815 852036.1519 858468.0708 877336.58 207712.9591 196704.2853 217571.451 77648.46811 65780.77027 88791.66954 0 0 0 0 0 0 499.3464485 0 0 NA NA NA NA NA +VAR_2209 500.273868 500.2737821 500.2741016 653.3208799 652.9604682 653.5518999 15 15 0 3498211 2830939.979 1852234.313 2449006.098 2334294.23 2205194.261 2297954.074 2322629.337 953270.085 857527.7546 961816.5102 351192.5262 335489.0806 325812.5892 94837.62263 95451.91667 102253.2693 2822.043678 0 0 2784.535983 0 2444.667683 500.273868 0 0 NA NA NA NA NA +VAR_2210 500.2762264 500.276129 500.2763725 619.7507666 619.4655604 620.1314564 10 10 0 694620.5213 578422.3605 364092.1424 433307.0424 452020.3369 456308.4423 386398.3548 430509.9534 163442.8609 161198.6569 162376.535 51143.72655 51072.47856 41988.77302 10423.57011 15937.20031 8179.823354 0 0 3106.230993 0 0 0 500.2762264 0 0 NA NA NA NA NA +VAR_2212 501.2771064 501.2770549 501.2773954 653.2543977 652.9819429 653.4435099 11 11 0 757517.4309 582793.8798 416184.192 501684.4099 524694.7645 493982.3193 539510.2234 494233.853 183892.4854 211968.5344 208376.529 77204.77593 60236.8581 69944.53068 21470.67656 10285.67774 12861.85932 0 2220.219771 0 2832.829445 0 0 501.2771064 0 0 NA NA NA NA NA +VAR_2213 501.3752191 501.3750925 501.3754304 808.5176003 808.1562114 809.0852184 12 12 0 266769.0099 179714.1893 224026.1945 252136.1743 235955.5549 223160.1151 196984.4952 236583.9799 137416.5041 175938.03 153278.9564 147476.8455 138978.8264 129233.1568 134291.8386 63065.4355 139114.5438 143257.1227 124154.2818 146626.408 132716.0968 136554.0551 126855.1241 501.3752191 0 0 NA NA NA NA NA +VAR_2216 502.2919588 502.2918352 502.2921226 652.2568197 651.9700831 652.4752198 17 17 0 17990573.15 14061129.34 9438144.83 11487662.46 11881858.05 11575819.38 11686469.04 11383315.89 4592624.97 4472468.141 4755657.582 1651048.463 1578247.665 1491730.882 436823.9477 419052.1184 384094.2906 8069.446793 2783.056566 3259.75517 20441.68588 13897.58537 0 502.2919588 2.0 502.293 LPE(20:4) NA NA NA NA +VAR_2218 502.325851 502.325728 502.3260232 719.8874045 719.2712314 720.164392 11 11 0 1308506.609 739730.5489 455433.1711 733539.2099 806822.6925 800121.9799 911128.4094 730011.9082 268569.6235 232986.5609 226096.6734 49843.65647 60067.59589 55557.37938 8579.114806 3230.002034 6917.445704 0 5987.237127 4839.787953 0 4884.556725 0 502.325851 0 0 NA NA NA NA NA +VAR_2219 502.3260801 502.3240306 502.3278765 663.8491337 663.2337036 664.2066283 13 13 0 1908827.222 1298382.165 865255.101 924118.9902 982740.3447 1234408.866 924470.6223 1125583.691 281826.7518 275495.4552 350470.207 166769.6643 154455.6985 165943.4616 31854.59734 30417.72452 49117.77071 0 0 3160.06405 0 0 0 502.3260801 0 0 NA NA NA NA NA +VAR_2220 502.3729146 502.3727625 502.3731212 720.8707165 720.2605676 721.2080026 22 17 5 2283284.685 1689810.851 1408701.812 1193558.418 1307050.461 1309106.482 1338439.774 1286127.755 568166.368 661295.1779 663813.1638 334981.2476 315778.6556 343174.2704 227118.4951 272156.3874 234051.9985 264997.1837 295696.865 128083.4089 170327.7976 132680.5919 208616.703 502.3729146 0 0 NA NA NA NA NA +VAR_2222 503.2952364 503.2951279 503.2956362 652.2600126 651.9358855 652.5668716 16 16 0 4583461.221 3534514.726 2475568.714 2961930.745 2984168.837 2882611.045 3010303.212 2701611.534 1082259.659 1074872.736 1133204.348 396344.7023 347793.6016 352908.9514 104494.0845 106620.6992 88812.85965 2787.543746 0 0 2737.622366 0 0 503.2952364 0 0 NA NA NA NA NA +VAR_2223 503.3761857 503.3756578 503.3763865 720.9458366 720.4746621 721.6950051 12 11 1 528654.6526 424836.7733 378792.3601 294037.7148 294534.2693 282476.0939 327794.6446 321094.6031 121623.7455 134952.8356 151146.9831 73770.16927 87067.66664 77856.22457 49511.35793 30978.06452 60012.28362 64701.50413 48965.71132 18046.92371 37597.48918 15071.45488 65582.18925 503.3761857 0 0 NA NA NA NA NA +VAR_2225 504.3051466 504.3050322 504.3053974 748.7415838 748.5552326 749.3383267 14 14 0 831124.3067 565341.1158 406731.1061 542787.8421 559431.2137 580478.3465 671760.6313 610267.8307 231009.7754 208767.3029 225957.2692 111419.5902 131152.3599 97920.6199 26059.93923 62524.4673 33046.85581 0 0 0 0 0 0 504.3051466 0 0 NA NA NA NA NA +VAR_2226 504.3075045 504.3068065 504.3078435 675.5427075 675.2671167 675.8692231 11 11 0 1295741.133 1021618.958 689334.6292 922619.7345 1039835.244 905510.4198 846589.1404 1027705.84 333349.8214 422977.3399 396175.5291 135546.5562 151908.3743 152194.265 25709.36708 40821.75862 33544.44963 0 0 0 0 0 2796.283888 504.3075045 0 504.308 LysoPE(0:0/20:3(11Z,14Z,17Z)) NA NA NA NA +VAR_2229 506.3160917 506.31601 506.316372 318.8937313 318.6709776 319.5648209 12 11 1 61956.88015 85214.5346 73260.61239 65386.40119 65212.20014 80938.6649 69567.93619 67565.72733 49222.21319 50479.95115 37642.09639 33928.73061 29648.42302 27266.60726 18587.56341 18195.78551 18866.5838 19487.0527 21893.59413 16967.8367 13456.00416 12106.68602 7699.008983 506.3160917 0 0 NA NA NA NA NA +VAR_2230 506.3595088 506.3590327 506.3596687 735.8023769 735.084723 736.8157465 11 11 0 512486.6344 363005.9049 201884.9264 310046.4363 365715.1347 338866.6311 464410.0174 338380.1483 128857.8342 117008.4493 143380.5943 28693.05596 41355.07052 22057.77331 7401.207055 0 11445.17965 6613.190843 3159.763155 5118.195176 6684.16245 3813.11333 3611.881894 506.3595088 0 506.360 PC(P-18:1(9Z)/0:0) NA NA NA NA +VAR_2232 508.3387726 508.3386518 508.3391197 675.6927014 675.3245041 676.1436872 14 14 0 3251704.726 2311165.827 1466372.684 2131878.789 2077252.439 2051608.836 2117246.678 2058990.588 722158.2462 725992.2091 749964.4574 267892.5682 247902.6702 217699.1737 54777.97381 40735.88643 59177.06205 0 0 0 3633.699174 0 0 508.3387726 0 508.339 PE(20:1(11Z)/0:0) NA NA NA NA +VAR_2233 508.3752192 508.3750514 508.3754571 741.5234901 740.7184388 742.5726229 15 15 0 3588153.477 2952873.241 1830215.85 2415444.017 2581695.055 2727852.766 2709888.518 2418398.398 964562.3597 1047188.354 1075576.979 351804.3906 331675.3813 371155.4796 75816.69133 89462.89534 70676.01545 6860.426401 0 0 3312.19359 0 0 508.3752192 2.0 508.376 PC(O-18:1(11Z)/0:0) NA NA NA NA +VAR_2234 509.3421394 509.3420381 509.3422793 675.6371502 675.4339214 676.0859233 11 11 0 694515.4736 558174.1323 346545.6164 483285.934 477835.7413 475193.6427 489511.967 495517.583 161215.392 155608.7396 179490.2014 53350.65278 68755.02016 35234.46943 6812.027141 3039.381076 6017.112427 0 0 0 0 0 0 509.3421394 0 509.34 YIC-C8-434 NA NA NA NA +VAR_2235 509.3784997 509.3784222 509.3787445 741.2132188 740.5339651 742.2324508 11 11 0 882951.5759 832540.3782 460661.6959 682922.8593 635829.2645 705844.3066 785170.9256 637131.5947 221405.4816 238049.5354 261384.2061 70365.35275 57028.84773 77255.54104 6998.629658 3337.606835 3248.346308 5902.555168 3217.254737 0 0 0 0 509.3784997 0 0 NA NA NA NA NA +VAR_2239 510.3544887 510.3543716 510.3546771 735.2252528 723.9368705 736.211313 18 17 0 7900435.123 6459985.911 2964630.363 5614533.912 5783710.699 6526848.331 5929122.475 5550079.529 1695461.495 1441150.55 1796286.347 1100683.631 553842.7645 654904.8663 263079.1431 317841.9597 226258.5365 3260.521243 0 5093.423359 11454.56595 0 0 510.3544887 2.0 510.355 LysoPE(0:0/20:0) NA NA NA NA +VAR_2242 511.3264665 511.3262562 511.3276185 388.2896325 387.9712518 388.7245912 18 14 4 318541.0662 223485.3796 262131.9117 243398.178 265759.29 248501.6385 256672.0126 258637.7684 196074.9909 186680.4599 195486.278 167638.7373 194271.6707 142559.2576 146092.711 112023.1479 126422.2744 124314.5195 99403.74772 120647.3565 106957.6153 136342.8188 125124.7682 511.3264665 3.9 511.324 CVS-1123 NA NA NA NA +VAR_2243 511.3577934 511.3576583 511.3581014 734.9762434 725.53272 735.6219787 15 14 0 1869568.651 1638015.022 56773.94318 1366250.993 1326955.316 1607261.776 1495438.424 1327167.909 403486.5472 435764.5318 449610.6275 128656.463 142376.2394 166279.1434 59534.55749 78804.72528 55970.27275 0 0 0 0 4693.907547 0 511.3577934 0 0 NA NA NA NA NA +VAR_2245 512.3337557 512.3336427 512.3339559 635.4241511 635.0832298 635.8832541 14 14 0 2331444.014 1544947.469 1122772.112 1515536.332 1545701.488 1434161.94 1513060.972 1406636.987 517286.6909 544414.5254 492287.1586 151567.0165 177704.4761 154894.2388 53303.0436 41359.95377 35918.88077 0 0 0 0 0 0 512.3337557 0 512.334 1-octadecyl-glycero-3-phosphoserine NA NA NA NA +VAR_2246 512.3337678 512.3336306 512.3339874 522.7478088 522.3613932 523.1454659 17 17 0 4275577.599 3296546.456 2322590.348 2837014.151 2839276.79 2766950.914 2850146.068 2800524.505 1198531.609 1164805.527 1217584.349 465057.6766 446661.4105 452231.5957 169519.2704 166497.5431 154090.3806 0 0 0 0 0 0 512.3337678 0 512.334 1-octadecyl-glycero-3-phosphoserine NA NA NA NA +VAR_2249 513.3370263 513.3369053 513.3373005 522.8868197 522.5444824 523.1454659 14 14 0 990251.5197 762689.7096 539263.6828 599330.0634 685650.8666 641968.5833 710837.092 640492.5006 258850.2183 256265.6778 258908.4887 110758.1076 124503.6069 111015.3286 30382.97997 40728.29357 27276.15797 0 0 0 0 0 0 513.3370263 0 0 NA NA NA NA NA +VAR_2250 513.3370496 513.3369716 513.3371457 635.4008761 635.2425625 635.8832541 9 9 0 549085.2233 393560.0346 259418.5319 351704.259 343103.7215 327340.3896 290336.1465 300377.3479 115684.838 111996.2119 104654.8385 48878.8736 36656.90865 27949.15961 8703.795322 8818.690801 6108.906891 0 0 0 12302.58876 0 0 513.3370496 0 0 NA NA NA NA NA +VAR_2256 516.3051806 516.3049997 516.3053418 642.1722453 641.7862727 642.5039819 17 17 0 14263565.17 8603812.746 6051400.394 6718595.478 7488759.66 7469649.924 7462225.654 7337421.439 2338046.416 2405008.732 2257989.024 591108.9211 631419.3084 656471.2604 166602.6097 154038.819 148393.0003 7740.625291 0 0 0 0 0 516.3051806 0 0 NA NA NA NA NA +VAR_2257 517.3084137 517.3082953 517.3085687 642.0654078 641.7862727 642.4083202 12 12 0 3383815.526 2025527.186 1312274.292 1646933.755 1722946.898 1772621.763 1788944.811 1672803.296 559947.2211 536812.8702 487444.4875 117116.8458 103190.5093 137637.138 28196.05294 14798.13488 15768.87184 0 0 0 0 0 0 517.3084137 1.9 517.309 Thymocartin NA NA NA NA +VAR_2261 518.3207683 518.3205628 518.320981 695.3054066 692.6192366 695.6591101 21 17 4 401491568 322867192.7 212212803.3 291614028.5 306558638.9 304099776.7 306427948.7 298534226.4 119220998.6 104673053.1 117443446.5 22476312.95 22684867.56 22982743.53 6781839.974 6377160.359 6769394.102 330276.4813 65753.03476 109724.2047 237333.5133 341576.1908 45544.45318 518.3207683 0 0 NA NA NA NA NA +VAR_2262 518.3232405 518.323118 518.3236334 630.1090453 629.4127319 632.978261 15 15 0 9006027.499 7149881.871 5353520.971 5725235.667 5690177.621 5689292.858 5815940.963 6082320.518 2327243.224 2283807.108 2339090.575 743652.9877 684409.5168 714432.3944 175992.8168 169912.2684 207902.8711 317532.0287 31225.36194 57512.19175 319799.7138 304274.4081 15412.82239 518.3232405 1.9 518.324 LPC(18:3) NA NA NA NA +VAR_2264 518.9260165 518.9254713 518.9263573 55.7306806 55.40488718 55.85327291 14 14 0 923245.7974 869457.6251 563289.3654 844617.2368 860450.7304 859550.5616 857555.9128 880878.4677 305409.3238 301855.1623 316856.5653 129350.7928 119736.4754 113513.2075 74337.80409 64617.23559 69263.23963 0 0 0 0 0 0 518.9260165 0 0 NA NA NA NA NA +VAR_2265 519.3240896 519.3239367 519.3242918 695.2827753 694.9004015 695.6591101 17 17 0 103044802.1 85744144.58 55371498.26 75708297.84 80153070.76 78590047.87 79403442.76 76742886.26 30396160.8 28113920.96 30220455.06 5628743.734 5655502.622 6047043.069 1650283.689 1499965.523 1617909.259 16879.78921 13207.91668 13964.4972 47070.07405 26775.7167 8217.171043 519.3240896 0 0 NA NA NA NA NA +VAR_2266 519.3265232 519.3263927 519.3266252 629.9468568 626.9039581 630.5375479 12 12 0 2354882.657 1790075.659 1231632.129 1421520.751 1438613.507 1493576.938 1412307.068 1498459.913 595004.8705 568704.7653 515314.8465 183168.1468 190020.3968 144488.2304 24137.1999 47293.15015 36375.11236 9862.745678 0 3029.940459 9836.703801 6911.952862 0 519.3265232 0 0 NA NA NA NA NA +VAR_2267 520.3274467 520.3272059 520.327651 695.4357194 694.8572543 695.8170737 14 14 0 10628989.76 8929039.367 5800141.1 7780841.083 7963637.623 7987735.282 8291126.643 7758321.754 3223658.803 2438232.991 2935097.231 609582.1971 510252.4391 575305.6772 152974.1061 156602.7801 141656.1797 3457.474213 0 0 0 0 0 520.3274467 0 520.33 Asi-222 NA NA NA NA +VAR_2268 520.3317961 520.3316352 520.3319784 337.486244 336.9961711 337.7444515 23 17 6 1575627.682 2296520.002 1597808.33 1958128.376 2026212.801 1925925.958 1927411.29 1921414.568 1252908.429 1336548.575 1286364.486 1027178.417 1075895.688 1045142.377 881541.4768 859093.6384 831501.827 845939.5749 795649.5787 773591.2603 712575.1805 738186.7114 759280.6462 520.3317961 0 520.33 Asi-222 NA NA NA NA +VAR_2269 520.3387895 520.3387191 520.3389309 642.1828972 635.9246215 646.6828662 6 0 6 713801291.2 552996799.9 362130220.8 429107682.3 453400496.5 430018050.8 469841260.6 465002011.6 158353482 163168105.9 158501203.3 48415490.86 48290324.99 49914182.98 14228174.76 13842019.69 12683119.8 1188381.272 517238.1636 639089.1348 1228421.24 848718.7218 423672.2326 520.3387895 0 520.339 LPC(18:2) NA NA NA NA +VAR_2270 520.3387947 520.3387033 520.3391531 663.5185568 662.7283102 663.786502 22 17 1 732969034.8 566548020.3 347893383 412540899.7 433662415.2 414397361.7 482093546 449883609.4 152932921.2 168016818.9 152287476.6 48942810.18 46686431.33 51379153.52 13459334.55 13720316.45 13018181.7 1113031.275 548935.7486 658741.9494 1121635.688 338005.3649 347502.2513 520.3387947 0 520.339 LPC(18:2) NA NA NA NA +VAR_2271 520.9231448 520.9229536 520.9233568 55.76303873 55.62239816 56.29215198 15 15 0 647756.4343 579400.0561 345374.0218 547961.9304 510516.3188 520438.6949 501463.4431 486955.7237 186200.2901 224233.335 174153.7375 77960.30654 72177.86743 90306.63641 45401.00712 46489.08592 45973.56924 0 0 0 0 0 0 520.9231448 0 0 NA NA NA NA NA +VAR_2274 521.3351001 521.3349151 521.3352655 337.5318355 336.9961711 337.7444515 23 17 6 334257.6365 444711.4645 347442.9784 445866.1994 405760.0986 380022.5697 398045.4852 404178.9709 274388.7506 298257.9175 294471.7802 222427.5921 208375.9728 222623.6251 190366.5192 175019.7771 161280.7592 157431.2755 151767.3838 152264.0122 145418.0863 131941.644 132877.9355 521.3351001 0 0 NA NA NA NA NA +VAR_2275 521.342125 521.3419639 521.3425091 663.5363069 663.2337036 663.786502 17 17 0 206952727.2 150587844.5 99485074.46 123239458.9 125552818.7 119813766.4 137667227 128925924.8 44053409.21 47603729.83 43331431.77 13697601.08 13738481.5 14258603.35 3591255.91 3672076.33 3136475.178 240121.147 124881.9475 171157.6786 271890.3631 313938.0404 66355.54509 521.342125 0 521.34 NA NA NA NA NA +VAR_2276 521.3423002 521.3419008 521.3427114 642.0159504 640.1782211 645.1955428 4 0 4 146607983.2 116647241 70923162.36 88052477.92 93689367.79 85356410.51 87444173.95 89494544.55 31355351.74 31743914.09 30828852.35 8082205.635 9836802.6 8791496.903 2576334.056 2225500.895 2121321.821 222009.6665 98066.8748 159801.7273 236053.7122 278708.6235 62676.72865 521.3423002 0 521.34 NA NA NA NA NA +VAR_2277 522.2535411 522.2533397 522.2540424 468.047807 467.1406637 468.8225397 16 12 4 47336.19882 56192.85421 67836.92214 61628.61944 78219.08671 66047.27723 54554.90133 53070.6714 58365.59451 50936.91416 43020.29996 46090.61633 40195.95629 41916.24028 44583.09088 43173.26032 48767.15136 48674.12456 46105.42491 38563.63296 41462.80211 42600.23321 38223.10029 522.2535411 0 0 NA NA NA NA NA +VAR_2278 522.255713 522.2551357 522.2559751 653.3442311 653.0573613 653.7470544 13 13 0 1097461.965 877100.2748 588475.807 812102.41 773142.0291 833935.1755 781144.4579 765789.0343 312015.8313 317717.2209 335174.7963 120264.0794 114345.7183 119795.0112 40511.32163 26979.56704 35005.67256 0 0 0 0 0 0 522.255713 0 0 NA NA NA NA NA +VAR_2279 522.3452592 522.3449677 522.3460802 663.5965437 663.2337036 663.9653391 17 17 0 25395889.17 20298278.79 13622902.44 15933356.65 15749581.28 15361945.37 16560218.39 17836852.36 5493833.999 5607123.647 5318738.465 1535957.636 1524043.061 1647034.059 398162.0464 415532.6593 317020.2367 0 0 6809.101513 2952.29829 3288.164788 0 522.3452592 0 0 NA NA NA NA NA +VAR_2280 522.3545086 522.3542972 522.3546612 711.2647105 710.9341298 711.6911647 17 17 0 369058770.5 261079052.9 174163696.4 228531939.7 242088085.1 246647961.8 252165312.5 232265228 88229090.17 81254026 89375986.48 27881018.11 29727360.19 27082058.07 8228812.839 7956191.019 7748628.137 255369.5217 50505.06861 82050.94412 290198.4157 325840.1623 17108.20013 522.3545086 0 522.355 LysoPC(18:1(11Z)) NA NA NA NA +VAR_2282 523.3470016 523.3466836 523.348008 663.5764845 663.0919059 663.8491337 14 14 0 2076841.556 1768204.736 1272246.62 1320328.549 1437361.612 1362644.783 1505464.237 1488643.679 442140.2986 555617.446 573418.4129 141636.9737 120714.3068 113254.9833 29662.27713 23326.95689 17069.46074 0 0 0 0 0 2575.042573 523.3470016 0 0 NA NA NA NA NA +VAR_2283 523.3578519 523.3576322 523.3580239 711.2647105 710.6712383 711.6911647 17 17 0 105800286.3 74221229.05 49872309.39 65666279.33 68992282.06 69950209.83 72306616.97 65870752.47 24748401.9 22581715.26 25060923.39 7707875.198 8034676.136 7275568.651 2200669.573 2102494.573 1926441.867 11700.05311 0 11817.23209 27542.8091 57148.63808 0 523.3578519 0 0 NA NA NA NA NA +VAR_2284 524.2737105 524.2729032 524.2739351 652.2632054 652.1284331 652.4752198 13 13 0 2379890.92 1884020.303 1255373.331 1444046.405 1494226.21 1505650.482 1433368.999 1510869.924 546379.4887 593459.1968 586931.0816 236640.235 188766.0091 183804.1074 49911.33511 41809.1176 53001.88853 0 0 0 0 0 0 524.2737105 1.9 524.275 Calcimycin NA NA NA NA +VAR_2285 524.3612134 524.3608146 524.3641422 711.2681027 710.6712383 711.7092278 17 17 0 15748557.53 9617313.362 6479108.578 8048746.684 8117825.229 8593112.554 8698105.418 8563703.972 2809500.101 2590054.877 2915939.954 889430.5454 925913.4507 772002.0379 226588.09 197289.6575 245587.8801 17328.46907 0 4443.340936 9507.296667 7028.017095 3012.667061 524.3612134 0 0 NA NA NA NA NA +VAR_2286 524.3701331 524.3700274 524.3703478 766.7264064 765.6217672 767.9525863 15 14 0 13307550.49 11442454.99 5618121.721 9418731.223 10194270.97 9290275.751 11748283.86 10435995.14 3092898.095 2900773.76 2952663 1299148.777 1063563.442 1152344.238 445809.7125 463757.1073 415415.7601 220639.9087 7382.428928 15148.47532 178401.8793 193829.1314 23191.75938 524.3701331 1.9 524.371 "Platelet activating factor" NA NA NA NA +VAR_2287 524.3701788 524.3700328 524.3703175 788.8166257 786.8693393 790.979024 18 17 0 129220420.6 93422071.54 48553413.17 81110482.36 78704249.8 78428759.42 85986352.47 89304792.97 27436868.69 26044268.96 22850820.85 10819699.02 10939386.39 9742603.641 4390368.964 4374606.918 3987784.921 123905.1332 12863.82519 36559.71866 172388.1457 116374.2154 5957.074122 524.3701788 1.9 524.371 "Platelet activating factor" NA NA NA NA +VAR_2288 525.3628407 525.3625535 525.3637542 711.199161 710.7881604 711.4349008 11 11 0 1421397.075 787251.658 461342.4243 742240.8278 818461.318 821164.5524 783850.8681 734138.6898 268315.2168 208556.5677 275054.1305 58511.01121 105215.8929 61320.1675 8294.948154 18758.37824 9903.70512 0 0 0 0 0 0 525.3628407 0 0 NA NA NA NA NA +VAR_2289 525.3734153 525.373197 525.3736881 766.6285526 765.6217672 767.2299097 12 12 0 3449262.022 2976303.082 1490705.277 2519643.638 2789779.501 2371561.376 2928278.392 2688625.401 791456.7651 730636.5619 835338.9302 300212.3363 279777.7239 342326.3883 93679.82304 79166.62331 100598.8261 12763.61338 0 3910.083255 17831.18969 27652.26291 0 525.3734153 0 0 NA NA NA NA NA +VAR_2290 525.3734877 525.3733803 525.3736605 788.4057522 786.8693393 792.0700962 17 17 0 36933585.17 25854476.97 13416335.51 22305554.59 22416885.99 22036855.76 23827331.85 24451561.33 7179823.411 6857274.719 6042734.556 2790708.528 2833144.093 2453828.342 1185877.726 1114694.928 1017166.149 11499.58098 0 0 14173.23743 16227.39938 2760.830244 525.3734877 0 0 NA NA NA NA NA +VAR_2291 526.2637973 526.2630804 526.265278 566.1635546 565.812752 566.3481812 13 13 0 1246446.188 816397.4046 684645.9524 737563.3235 765851.7602 761053.2395 728999.0811 723081.1729 309155.5043 315253.7977 308321.5691 112440.0755 121955.6701 117264.1386 33910.30457 36063.97047 23634.33219 2097.010313 0 0 0 0 0 526.2637973 0 526.264 "Carbetapentane citrate" NA NA NA NA +VAR_2292 526.2869912 526.2868992 526.2872043 748.8378239 748.4261545 749.3383267 9 9 0 351608.5079 249146.9748 159626.5626 214419.4936 232460.7479 240249.7652 239644.722 225442.447 94162.55409 95299.4023 93939.08215 44921.31966 48881.24634 37183.98017 10914.16685 22746.67628 24111.20341 6744.884807 0 0 0 0 0 526.2869912 1.9 526.288 DESMOSINE NA NA NA NA +VAR_2293 526.2918984 526.2916991 526.2924445 648.3469977 647.9348172 648.5334166 16 16 0 7468330.388 5313464.417 3686951.783 4638569.329 4810328.59 4875853.318 4703894.277 4610413.389 1853325.139 1889738.182 1872277.072 640564.9296 645345.3921 583080.654 155545.9706 135716.6111 138050.9533 2840.577002 0 4648.329608 0 4004.419075 0 526.2918984 1.9 526.293 "lysoPE 22:6" NA NA NA NA +VAR_2294 526.3768243 526.3766389 526.3770045 788.0114349 786.3281221 790.4130481 14 14 0 4193864.595 2792310.299 1506524.476 2424665.091 2444528.341 2426834.071 2601011.743 2845436.474 781810.4805 770656.674 716593.6028 328975.9937 317417.3202 230936.3361 90733.48455 95583.6589 101888.2843 2929.84752 0 0 0 0 0 526.3768243 0 0 NA NA NA NA NA +VAR_2300 527.2951977 527.2950671 527.2953034 648.3740523 648.1193045 648.5334166 11 11 0 1910327.464 1334582.985 998778.0111 1334374.563 1190549.801 1228495.121 1283007.205 1205845.302 450967.3545 485284.8006 424368.8754 154242.0454 175559.8488 185670.4154 41376.65397 32194.40494 37991.98619 0 0 0 0 3045.05536 0 527.2951977 0 0 NA NA NA NA NA +VAR_2307 528.3074308 528.3073035 528.3075861 681.9181814 681.500294 682.1983112 11 11 0 831175.9266 581968.8584 453630.2904 589809.6963 555880.7156 477899.7447 536188.6942 519815.7642 210685.2464 198551.4886 228367.3435 81514.84144 82631.77568 58612.05786 5839.337115 17262.56675 11960.25831 0 2759.372448 0 0 0 0 528.3074308 1.9 528.308 LysoPE(0:0/22:5(7Z,10Z,13Z,16Z,19Z)) NA NA NA NA +VAR_2308 528.4096835 528.4093341 528.4099553 668.4776997 667.759437 669.0854712 23 17 6 880113.9816 961895.3515 1069601.561 875711.7548 864699.6766 845715.6966 904003.1106 872296.8718 628729.8475 660250.8157 601627.7082 610451.4698 557531.3254 589500.5693 473420.1336 452224.477 448377.1379 381120.3082 354528.9582 399917.7944 287489.7743 322220.6728 281482.0921 528.4096835 0 0 NA NA NA NA NA +VAR_2311 529.4130948 529.4128298 529.4133535 668.48627 667.3320181 668.8455718 14 11 3 189440.5375 262009.9392 248019.9822 209256.9338 218806.1152 183640.3215 174898.0269 217723.26 147905.2214 158393.0719 192295.2769 169489.1128 135817.6967 162536.4381 137032.8407 104343.7709 110974.1401 77523.6198 83089.02666 102132.8967 43180.7002 54285.21079 78460.03923 529.4130948 0 0 NA NA NA NA NA +VAR_2312 530.3206828 530.3203284 530.3209104 675.6824841 675.0967323 676.4056416 9 9 0 860838.126 498288.5413 251063.1263 386927.538 376114.4326 469810.4519 429539.9482 435973.1259 124702.2996 138985.0807 103780.5503 21593.1215 23030.64869 31433.78735 0 3419.064444 0 0 0 0 2894.668482 0 0 530.3206828 0 0 NA NA NA NA NA +VAR_2313 530.357176 530.3570627 530.3573023 741.2785105 740.7184388 742.2948957 11 11 0 1000799.277 958736.6962 603936.7843 666049.2372 767464.9749 873779.2832 974909.6839 747149.1051 255704.4691 232614.7417 287594.0343 76173.24197 68082.32651 73532.51603 7475.548815 16602.80663 14796.10734 0 0 0 2768.246368 0 6666.63882 530.357176 0 0 NA NA NA NA NA +VAR_2314 531.2563963 531.2562031 531.2566544 706.7494945 705.2918817 708.1687778 14 11 3 255992.8821 236276.8378 258504.4791 208232.249 187030.0634 162106.8686 264870.1156 179717.0493 137158.8605 130874.8737 136115.3925 89905.51601 105146.7867 102936.4565 88318.69075 97180.51865 75820.24216 70947.62043 66772.83792 107910.7032 75812.3926 88888.06387 80377.74266 531.2563963 5.6 531.259 "Miotoxin A" NA NA NA NA +VAR_2315 531.2732083 531.2729716 531.273466 779.3039586 778.719247 780.0579032 15 15 0 355883.6534 251517.0269 187393.309 188859.1647 197993.0626 214662.4593 256380.6954 207182.4281 211705.7595 187108.874 207688.0594 130294.1354 124560.0504 147072.4327 73757.16581 72236.2078 76433.87853 0 0 0 2481.192394 0 0 531.2732083 1.9 531.274 "GLYCEROL PHENYLBUTYRATE" NA NA NA NA +VAR_2319 532.3364423 532.3362961 532.336827 734.9762434 723.9634234 736.590912 17 14 0 2222853.71 1791268.736 780462.588 1606760.5 1801930.888 1980952.952 1957317.281 1723108.354 409603.1098 44347.27999 371429.6837 142568.4209 223789.8577 136654.6956 49024.0782 31538.22069 14368.34525 0 0 0 0 0 0 532.3364423 5.6 532.339 PC(19:3(10Z,13Z,16Z)/0:0) NA NA NA NA +VAR_2320 532.383459 532.3833517 532.3837202 679.8714855 679.4953865 680.2262623 19 15 4 234520.5489 173529.3989 330121.7288 365470.6399 316358.1888 339675.514 240518.7848 358989.1131 226948.6772 214561.9346 200916.9212 138666.3909 160709.1691 135336.9797 119072.8264 110466.7113 121506.263 108187.0052 107707.5943 91583.79991 115987.2348 105285.0689 125311.9453 532.383459 0 0 NA NA NA NA NA +VAR_2322 533.339659 533.3395388 533.3399073 391.3159684 391.0542273 391.5895318 13 11 2 282981.08 215745.0628 217841.3971 234531.4084 244691.6289 244749.3363 209686.3965 225434.093 142983.4587 170481.2104 158024.1955 135814.9622 133343.3925 131165.1843 120429.8316 87682.19847 98317.18308 102090.7321 96293.25287 90902.94522 78252.76286 103299.1725 86568.1488 533.339659 0 0 NA NA NA NA NA +VAR_2323 533.3396984 533.3395992 533.339928 734.9762434 723.9126078 735.5611893 9 9 0 541469.0107 617602.1979 194074.8751 546518.7102 644448.3864 503045.4013 743180.9668 407409.3659 144049.0145 117177.0174 164679.6295 27418.65911 40163.01794 23682.01848 3110.674504 9892.03153 26590.32157 3566.881639 0 0 0 0 0 533.3396984 0 0 NA NA NA NA NA +VAR_2324 534.2947167 534.2945268 534.2951808 695.3231905 694.8353921 696.1946118 17 17 0 21087387.87 15438828.74 10734509.24 14146103.31 15298358.21 15713277.95 15002777.08 14957007.28 5792636.75 5214972.058 5416693.477 831131.1141 863171.9501 876897.714 140201.0931 162721.1922 192801.5895 0 0 0 4240.686438 3465.051802 0 534.2947167 0 0 NA NA NA NA NA +VAR_2325 534.311102 534.3108 534.3112826 341.5899332 341.2407462 342.0265568 21 16 5 237042.7863 221914.6026 252442.7262 234089.3001 228407.4074 224516.6515 215148.4962 231719.3541 170215.8496 162736.1594 188071.701 130048.0756 146815.2758 139750.5392 114109.8697 102487.9335 121795.3009 109172.0404 95929.10468 107540.1437 103274.993 96868.46306 95384.12193 534.311102 0 0 NA NA NA NA NA +VAR_2326 534.3156681 534.315568 534.3158939 522.6546965 522.1573283 523.0329434 14 14 0 2150753.384 1425385.757 894391.5813 1283889.206 1271112.239 1290780.848 1281856.484 1246995.028 336492.2835 342120.5343 346466.5924 98110.82908 93014.0258 95665.4017 25729.27453 21407.94887 10912.80585 0 0 0 0 0 1728.08317 534.3156681 0 0 NA NA NA NA NA +VAR_2327 534.3156833 534.3155592 534.316018 635.5351884 635.3354906 635.8375676 10 10 0 463098.1246 309220.3815 212087.15 311085.7993 274235.3177 287025.107 332768.1344 285551.9695 77176.14698 73509.73291 73130.06711 22115.849 24751.23416 33096.72961 0 0 0 0 0 0 0 0 2404.87662 534.3156833 0 0 NA NA NA NA NA +VAR_2329 535.2975072 535.2958079 535.2983068 695.4395331 694.8353921 696.1946118 14 14 0 4631017.882 4145940.25 2900791.073 3609513.004 3762272.027 3934328.713 3867588.809 3735476.357 1396395.555 1262347.795 1287607.332 185206.0038 198562.2088 210845.1736 26960.21823 9320.02481 39060.72378 0 0 0 0 0 0 535.2975072 0 535.30 NA NA NA NA NA +VAR_2330 535.3190179 535.3185699 535.3192589 522.7030919 522.3613932 523.6130036 11 11 0 518067.4296 319929.7036 228662.9356 310026.4489 277008.9201 267678.4109 294539.528 308639.673 70585.88248 75935.69805 92180.74915 9381.543386 10844.51489 13666.60827 0 0 0 0 0 0 4161.903289 0 0 535.3190179 0 0 NA NA NA NA NA +VAR_2331 536.2929954 536.2924586 536.2953234 695.3891422 695.0001725 696.1946118 9 9 0 1290593.566 1301288.782 832745.4722 952147.016 986368.2084 825867.7954 845858.8394 1314525.906 397155.7762 379889.0642 350701.0463 31115.61121 34046.56979 56024.85821 3572.124839 0 10576.56262 0 2744.2679 0 0 0 3041.467974 536.2929954 0 0 NA NA NA NA NA +VAR_2333 540.3051274 540.3050379 540.3053594 629.9156712 627.0925004 630.5058505 12 12 0 1791976.202 1248386.667 968474.1256 1012949.62 1127848.78 947701.7329 1066155.806 1086637.059 345337.2739 345842.3993 272355.7349 86371.67017 90964.04289 78486.65561 0 8559.122112 5858.93736 0 0 0 2979.011641 0 2323.066181 540.3051274 0 0 NA NA NA NA NA +VAR_2335 540.3650678 540.3649202 540.3656195 704.2165322 703.7948976 704.535511 9 9 0 339299.6544 354984.4773 186847.6306 258400.7454 245327.9271 305355.0397 264424.7484 278197.6844 90436.49462 83770.72778 85820.52012 19975.55571 18778.5298 19196.88325 0 0 0 0 2382.354078 0 0 0 0 540.3650678 0 0 NA NA NA NA NA +VAR_2336 540.3650749 540.3648692 540.3655001 574.4649185 574.2947088 574.9843896 9 9 0 532233.0366 376190.1894 316251.4752 256527.5925 306800.3754 306543.023 306110.3256 272743.1712 122217.0797 110051.4294 104466.9404 19132.37588 25503.81123 26292.89117 0 0 0 0 0 0 0 2208.17901 0 540.3650749 0 0 NA NA NA NA NA +VAR_2340 540.9080222 540.9078877 540.9081064 55.74836202 55.62239816 55.95013465 10 10 0 464554.6409 462695.3061 247102.7142 387643.7902 389886.8281 424814.0325 390425.6001 389465.2212 120994.1427 152675.3418 131627.5909 46345.68612 65002.53624 69716.92483 41514.73502 37859.93557 28917.13522 0 0 0 0 0 0 540.9080222 0 0 NA NA NA NA NA +VAR_2344 542.3208926 542.3206505 542.3231174 663.5363069 652.444027 663.798759 19 17 0 195859822.3 152417700.5 109113997.2 131828157.7 132656500.7 128104648.6 136806435.3 134509353.5 44021316.53 45218814.82 44396606.34 9880033.841 10554858.8 10726803.18 2170444.696 2256621.993 1954101.044 40488.41181 17761.58419 21250.86115 50410.92973 86237.24734 5153.586353 542.3208926 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +VAR_2345 542.3209641 542.3207915 542.3211184 642.3227983 641.9245573 644.185652 3 0 3 195453678.9 153404679 108263175.5 124687793.2 129113890.7 125389221.3 133052088.9 130960148.7 42155556.83 43321614.44 43804868.93 9022758.612 9966225.361 9795839.436 2146379.925 2154900.473 1885718.354 62028.01613 66054.55925 62010.16969 88228.41109 140834.6458 24102.29438 542.3209641 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +VAR_2346 542.3232675 542.3231241 542.3234534 626.6230108 626.3219385 626.9746992 15 15 0 6954791.565 5585134.891 3711185.431 4464901.202 4295015.879 4148698.375 4286018.115 4305541.391 1694931.375 1788243.253 1629604.555 495931.4055 493755.3184 492447.165 153062.1503 140147.6837 124814.891 70021.99144 51292.66475 57176.94385 93879.97391 157727.0013 21523.19103 542.3232675 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +VAR_2348 542.4253758 542.4251765 542.4254753 702.4551307 700.2906836 704.5549799 10 10 0 478172.0259 443636.5339 369840.0551 360155.9187 344702.4216 342939.9037 369984.7692 401265.8669 200229.8624 221462.2715 182805.9743 128288.2107 111447.9058 104995.4426 86231.98903 73071.05375 73100.53774 43908.62978 87620.61782 28255.70151 33098.66953 24190.50198 54334.06451 542.4253758 0 0 NA NA NA NA NA +VAR_2352 543.3241345 543.3240232 543.324447 663.5965437 663.2337036 663.9653391 17 17 0 54754071.77 43486294.64 30977645.61 36335752.53 37441254.36 35818070.49 38803247.85 37981581.96 12933237.63 12815845.95 12028592.37 2608324.744 2660833.223 2860706.191 501415.584 530348.4026 482211.6444 5184.000497 0 0 0 13086.57959 0 543.3241345 0 0 NA NA NA NA NA +VAR_2353 543.3266164 543.3264064 543.3277293 626.6108563 626.3219385 626.7314747 14 14 0 1936196.994 1498424.755 1085992.437 1219794.654 1221320.487 1217807.003 1172792.055 1150543.416 461535.3316 454608.8136 456858.8758 112569.522 116097.3732 133056.9767 51506.42549 35874.16808 32011.6214 0 0 3157.476044 5940.094016 5440.130675 0 543.3266164 0 0 NA NA NA NA NA +VAR_2354 544.3364685 544.3362465 544.3366486 711.2681027 710.9341298 711.7372731 17 17 0 132368757.1 95324712.04 62041902.81 86523573.35 91173663.09 90334580.16 98926858.07 86248860.8 26484867.83 25192170.99 27549440.03 6729421.801 7796196.772 7358630.943 1753044.514 1678897.085 1606455.181 22589.81675 3899.049232 0 15176.50435 33382.32525 4325.606861 544.3364685 5.5 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +VAR_2355 544.3387588 544.3364793 544.3391462 661.0206769 660.712841 661.3817787 19 17 0 150920836.2 112053554.2 72389534.97 83376181.07 86612854.21 86798783.44 89915808.76 82802235.21 30041133.03 29865266.27 28914237.47 9770947.504 9511184.097 9708691.528 2635971.222 2703045.465 2506294.488 924736.95 661090.6513 683653.1812 975655.3734 1067147.283 396047.485 544.3387588 0 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +VAR_2356 544.3389638 544.3387584 544.3390162 639.9576781 632.103333 641.7782915 6 0 6 16470263.14 13587652.34 9798977.422 9891707.327 11054714.74 9863113.191 10927474.86 10516617.55 3767172.576 3626968.456 3876944.153 1190729.374 1242354.371 1300146.642 687498.912 631838.5194 522610.6735 875774.2374 687085.7472 623096.213 870309.8756 898089.1374 493021.9741 544.3389638 0 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +VAR_2357 545.3398194 545.3395965 545.3399601 711.2681027 710.9341298 711.9411262 17 17 0 37651091.1 26479933.69 17220087.95 23831506.62 24448961.59 24945277.61 27316922.69 23393696.43 6855716.438 6654539.35 7401697.045 1707475.137 1992236.928 1878376.889 432290.099 412245.0075 395984.1479 5263.249348 0 0 2872.258134 12966.44808 0 545.3398194 0 545.340 CHEMBL2216773 NA NA NA NA +VAR_2358 545.3422452 545.3420425 545.3424759 660.9482439 660.712841 661.3277446 17 17 0 46451733.46 33425180.76 20967318.8 25900705.2 26146324.83 25844443.52 26589644.6 24972025.04 9213318.308 8908754.344 8708610.055 2726659.382 2821151.128 2764995.747 739911.0216 732003.2733 712945.6398 229405.3321 141971.9649 151289.1293 268609.9866 249894.6106 87220.58238 545.3422452 3.7 545.340 CHEMBL2216773 NA NA NA NA +VAR_2359 545.34237 545.3423076 545.3423931 641.8923383 638.537375 643.0139379 4 0 4 4759960.331 3922357.595 2696123.963 3028762.103 3251586.186 2920626.177 2994224.099 2908103.41 1083064.617 1164736.147 1133660.031 316243.3154 360956.7402 372405.1299 154846.1402 112545.8664 105438.3087 220363.9224 121477.7563 165478.1849 246144.7213 263323.6092 85390.43495 545.34237 3.7 545.340 CHEMBL2216773 NA NA NA NA +VAR_2361 546.2556868 546.255567 546.2559286 652.2568197 652.1284331 652.4752198 11 11 0 703191.2675 614677.0674 406716.2941 454685.8888 504515.4863 440801.8554 432376.2135 430335.0533 185026.725 221503.4751 183213.3963 62152.93244 61550.75987 71476.49705 12731.47343 19355.64694 14752.28061 0 0 0 0 3082.144188 0 546.2556868 5.5 546.253 "Testosterone mustard" NA NA NA NA +VAR_2362 546.3430429 546.3425734 546.3432872 711.3608261 710.9896062 711.8062006 12 12 0 4049833.076 3121725.106 2046386.516 2727883.918 3095609.068 3100134.384 3362784.323 2911032.959 767571.296 796434.1805 956734.8141 188875.0218 195559.2172 209344.3888 35408.59861 27978.35551 38093.90333 0 0 0 0 0 0 546.3430429 0 0 NA NA NA NA NA +VAR_2363 546.3456004 546.3452006 546.3464264 660.9393425 660.6735441 661.3277446 14 14 0 6213065.124 5170290.465 2856242.302 3524934.288 3290217.753 3554795.563 3519965.766 4567861.88 1117851.712 1106570.865 1124635.193 322304.8876 314982.8523 293471.9196 84029.60147 107948.2935 72633.03554 7797.689705 0 0 3535.509543 0 0 546.3456004 0 0 NA NA NA NA NA +VAR_2364 546.3520522 546.3520021 546.3523891 766.8250625 765.6217672 767.2299097 12 12 0 4374813.868 3968837.686 1847791.501 3043232.488 3749864.736 3399936.223 4294615.681 3637474.882 1005264.91 875239.2688 981282.5204 349366.328 321287.7532 340944.6922 102314.9317 97425.6617 92690.01518 14058.5986 0 3648.182442 30354.03706 24337.07125 0 546.3520522 0 0 NA NA NA NA NA +VAR_2365 546.3521299 546.3519452 546.3524372 788.7392007 786.3780907 791.5240945 17 17 0 69500413.81 46237444.25 22877078.98 40313015.52 39048565.28 41209504.99 43022131.2 44104947.11 11327491.81 10096385.75 9994084.785 3664320.75 4108010.804 3606101.772 1341283.864 1318893.323 1206194.95 13331.53867 0 19969.71252 27637.14681 45922.73743 0 546.3521299 0 0 NA NA NA NA NA +VAR_2366 546.35455 546.3543691 546.3548584 687.2023157 686.8758295 687.7111809 19 17 0 37423338.19 25577842.52 17125823.51 23494839.09 23615094.3 24232577.17 24347918.46 24280094.99 9074639.99 8381022.111 9166530.946 2840563.138 2902565.911 3141649.36 721473.3179 671631.3906 790024.2973 309914.5714 7046.430359 18734.96081 210889.1109 187470.9429 0 546.35455 0 546.355 1-meadoyl-glycero-3-phosphocholine NA NA NA NA +VAR_2367 546.3991135 546.3987467 546.399339 718.7790208 718.4425123 719.1645238 23 17 6 1732522.924 1408186.623 1084947.157 1051982.411 1116304.651 1108223.786 1063238.902 997743.8632 702289.8107 621573.1945 738093.6301 460738.3935 491621.3916 513205.9042 444857.356 447021.3211 451849.4236 482053.8598 451501.7439 255303.7867 301556.5251 319935.839 414460.9246 546.3991135 0 0 NA NA NA NA NA +VAR_2369 546.6129316 546.6127055 546.6130885 47.63473053 47.09213585 48.09798395 14 14 0 3063057.67 3202328.392 2800723.069 2750223.782 3207202.228 3153073.947 2783863.468 2808646.176 2027557.145 2065100.986 2299400.197 1286923.836 1202047.052 1313829.655 698169.0352 775429.2465 732965.4473 0 0 0 0 0 0 546.6129316 0 0 NA NA NA NA NA +VAR_2370 547.3554569 547.3552737 547.3555979 788.4057522 786.3281221 790.979024 17 17 0 18864770.24 12284676.05 5969584.116 10838583.13 10122767.35 10546723.07 11356751.51 11751613.61 2906509.485 2682469.146 2767035.118 1020343.564 1061169.704 947393.5099 346442.6778 343153.216 265839.5564 0 0 4721.833817 0 0 0 547.3554569 1.8 547.356 UNC0642 NA NA NA NA +VAR_2371 547.3579027 547.3577393 547.3582346 687.2169264 686.8758295 687.7111809 16 16 0 11053119.38 7829430.803 4876267.352 6972340.079 6538249.513 6849687.446 7282672.351 6550627.575 2436344.616 2345491.9 2412152.393 747610.2984 789627.0837 787597.0745 165853.9599 211434.374 196219.9593 30863.02409 0 0 10390.02508 9470.364913 3012.020671 547.3579027 3.7 547.356 UNC0642 NA NA NA NA +VAR_2372 547.4025665 547.4022306 547.4029935 718.8088094 718.2937934 719.1106631 19 17 2 433105.425 366260.6159 292681.3197 275335.223 266732.0471 284250.7815 271819.0321 315314.6712 164053.3505 145425.687 187163.319 135777.4019 125263.9777 136252.1142 117830.4008 109580.0762 104127.7048 111009.3104 103781.5369 69614.55492 81958.61744 55488.0763 125804.3392 547.4025665 0 0 NA NA NA NA NA +VAR_2373 548.2738639 548.2737215 548.2740967 648.3666354 648.1193045 648.4773183 10 10 0 947521.2225 720643.4418 480228.3909 579025.5138 581849.8644 570544.9791 620046.0352 512103.4219 226690.7427 212176.3092 230890.5925 69981.48638 52632.41174 70346.25198 6100.734848 9251.895198 19042.93302 0 0 3327.062564 0 0 2854.977353 548.2738639 0 0 NA NA NA NA NA +VAR_2374 548.3337029 548.3336008 548.3344327 687.1003646 686.6617277 687.454179 10 10 0 1708132.996 395211.8531 188790.0268 450917.2982 495411.6072 571927.5615 591480.0496 570511.4869 188528.9 200900.257 213030.27 64911.7328 45814.95392 53720.56365 0 0 3004.352885 0 0 0 0 0 0 548.3337029 0 0 NA NA NA NA NA +VAR_2375 548.3586826 548.3585081 548.3588452 787.7691378 786.3281221 789.8264536 12 12 0 2235423.339 1425413.983 711568.3127 1351153.39 1152126.166 1211135.74 1320147.415 1439888.496 301760.589 212639.3275 324566.5877 81201.46128 91838.42624 66810.40288 16314.38999 14289.28174 3772.121233 3450.968549 0 0 0 0 0 548.3586826 0 0 NA NA NA NA NA +VAR_2376 548.3611401 548.3608903 548.3613426 687.1003646 686.6875873 687.6093835 12 12 0 1300606.452 829642.1906 477475.5234 779223.2458 746757.7724 633894.153 769378.1947 768043.3177 282186.9168 305288.1964 267001.6028 68649.02987 76689.20595 69594.09186 9820.871135 22433.78244 20881.86073 6623.921301 0 0 0 0 3019.704127 548.3611401 0 0 NA NA NA NA NA +VAR_2377 548.3701658 548.3700075 548.3704457 730.3492211 729.9110523 730.7535386 14 14 0 2782647.366 2233988.743 1369776.506 1900190.962 2277170.176 2198900.498 2270107.497 2027128.247 774122.1255 757910.9759 793997.552 296953.8611 266081.3062 261288.0868 59460.1475 81149.00694 66987.03007 6550.2222 0 0 4212.219586 0 0 548.3701658 1.8 548.371 LPC(20:2) NA NA NA NA +VAR_2378 548.6100192 548.609775 548.6103696 47.62862587 47.14467116 48.09798395 17 17 0 3902744.175 4415534.181 3455449.183 4076783.05 4179088.841 3987054.227 4227722.422 3753080.015 2779642.364 2962989.701 2664404.36 1610135.972 1584556.958 1690828.405 1017448.992 916749.0934 1065128.015 0 0 0 0 0 0 548.6100192 0 0 NA NA NA NA NA +VAR_2379 549.1108116 549.1103165 549.1110785 477.0261831 476.7521099 477.5161442 15 15 0 528173.1975 365316.3481 332211.2834 410677.8271 359354.9589 398370.0869 383648.5734 361887.4697 204090.3372 190100.9637 177699.6305 77303.08971 78208.13301 79003.02388 33318.53767 29924.88596 28569.68717 0 0 0 0 0 0 549.1108116 3.6 549.109 "PANTOYLTAURINE CALCIUM SALT" NA NA NA NA +VAR_2380 549.3734833 549.3733427 549.3740219 730.1765946 729.4922517 730.4309162 12 12 0 794134.772 665800.4733 358071.3493 469861.8511 680999.9078 656891.0119 641999.3419 516978.5821 200182.4936 220537.435 183200.719 68101.00411 75777.17811 79621.6745 10534.20169 14649.42334 9953.679458 6824.76493 2987.67082 0 0 0 3283.955971 549.3734833 0 0 NA NA NA NA NA +VAR_2381 550.6070808 550.6068863 550.6073436 47.62545763 47.09213585 48.09798395 16 16 0 3161278.13 2764275.745 2483465.94 3007546.31 3120024.569 2804810.327 3082323.007 2850810.493 2048125.111 2028241.278 2146759.982 1208169.083 1143774.512 1179291.826 662013.6379 753809.3255 774919.5987 0 0 0 0 0 0 550.6070808 0 0 NA NA NA NA NA +VAR_2382 551.1265115 551.1262716 551.1267203 494.2726565 493.4484839 494.9043234 11 11 0 316817.3775 203366.1446 184221.551 189218.2656 156976.9089 174052.7082 207265.9248 180002.8847 99236.50254 83492.45735 59034.71918 24806.11908 20263.67205 31551.56958 4828.375409 0 2499.264608 0 0 0 0 0 0 551.1265115 0 0 NA NA NA NA NA +VAR_2384 552.6040835 552.6037501 552.6043346 47.63151644 47.31523326 47.70300973 11 11 0 1460323.728 1458272.796 1049304.448 1251699.166 1418042.435 1463627.946 1486611.377 1235991.431 874572.2684 959297.3112 1038925.331 572799.3522 535946.6461 553741.736 291893.4631 335206.5275 316548.7049 0 0 0 0 0 0 552.6040835 0 0 NA NA NA NA NA +VAR_2388 555.3526824 555.3524729 555.3528915 394.087067 393.7031345 394.3633668 14 11 3 250682.995 137029.163 183717.1072 177503.1739 183409.3919 158756.3071 173670.4127 171779.979 141216.5715 128240.1204 104214.4746 81296.08255 100906.5352 90133.03805 77253.55113 87021.11721 74443.19315 73369.0341 70913.94816 73639.31564 72646.66381 70043.01471 85232.02553 555.3526824 0 0 NA NA NA NA NA +VAR_2396 558.2768745 558.2767851 558.2770567 625.0864612 624.9721613 625.5528365 11 11 0 608580.3531 426749.2976 252870.1104 330511.7434 329958.4765 332965.0798 331684.024 309344.8164 101907.1165 112446.5873 113683.2046 25676.32953 21406.35212 14681.88213 6867.449019 5217.251557 0 0 0 0 0 0 2777.961083 558.2768745 0 0 NA NA NA NA NA +VAR_2397 558.2945521 558.2944699 558.2949174 663.5764845 663.2337036 663.798759 14 14 0 10139157.24 8452784.74 5723394.878 7436049.023 7616884.491 7509310.442 7096935.63 7360637.516 2302981.867 2159974.29 2165825.686 307189.4321 337158.9214 348383.1034 49150.18144 30637.95749 50293.50898 0 0 0 0 0 0 558.2945521 1.8 558.296 PD-140723 NA NA NA NA +VAR_2400 559.2973047 559.2956913 559.2979804 663.6126325 663.3085666 663.798759 12 12 0 3065083.599 2266679.07 1777509.229 1835464.738 1940104.955 2093374.192 1899766.588 2060981.055 593580.1827 651695.6037 548278.012 68655.97094 68538.78375 95717.38152 0 13805.06875 11244.10748 0 0 0 0 3101.55438 0 559.2973047 0 0 NA NA NA NA NA +VAR_2402 560.3102664 560.3100377 560.3105075 711.2967829 710.9341298 711.8071155 14 14 0 6406759.662 4831897.468 3041549.354 4335846.687 4564905.115 4665731.605 5092552.423 4447257.335 1107370.884 999497.6405 1117571.482 194700.7144 272643.6115 249664.0795 26074.70347 26689.72237 31256.22137 0 0 0 0 0 0 560.3102664 0 0 NA NA NA NA NA +VAR_2403 560.3267218 560.3263567 560.3269566 334.8609626 334.2914462 335.2560586 14 9 5 108452.7089 141312.4395 93849.46303 124335.0949 103094.3029 103816.3862 100814.6646 121317.088 96127.68331 94410.23738 87284.76046 69059.45254 90478.31929 81987.6671 66847.56362 61930.27742 83474.37596 68133.33272 78083.80251 74582.28461 70475.55995 75051.46157 66220.61592 560.3267218 0 0 NA NA NA NA NA +VAR_2404 561.3135445 561.3117894 561.3138007 711.2647105 710.9341298 711.8062006 11 11 0 1761200.895 1343101.561 680282.6616 1125850.864 1201204.902 1276883.827 1285072.086 1143748.362 231264.2908 232200.055 268749.5985 32675.61286 42092.64037 25303.07532 0 3847.845739 4238.40226 0 0 0 0 0 2969.596543 561.3135445 0 0 NA NA NA NA NA +VAR_2406 562.3259452 562.3258019 562.3261653 787.2275639 786.3281221 788.9665908 12 11 0 2359089.31 1718116.941 773355.2364 1352726.948 1432748.336 1367210.374 1480114.945 1514912.942 311559.8216 265732.5549 318136.6646 60910.65902 90774.9077 74766.85436 6866.37396 0 2631.369513 0 0 0 2597.102992 0 0 562.3259452 0 0 NA NA NA NA NA +VAR_2410 564.1845966 564.1844547 564.1849105 290.4136868 289.9527234 290.8029423 12 12 0 691477.4287 521802.3878 405587.491 546733.0717 559566.1903 554084.4365 549437.7457 537599.5324 242141.4641 260340.1901 246923.5116 128859.9899 125382.3832 121237.0636 58577.44024 51151.35474 62800.46084 0 0 0 0 0 0 564.1845966 0 0 NA NA NA NA NA +VAR_2411 564.3050441 564.3049812 564.3051965 626.6230108 626.3837746 626.7178086 11 11 0 1513435.191 1023592.876 775926.2641 739287.5618 802815.9074 786824.1851 812051.1675 784455.9403 255969.6161 276724.5448 259016.462 45018.07983 54340.35539 63209.96557 7885.367593 2501.61161 7858.264631 0 0 0 2625.491806 0 0 564.3050441 0 0 NA NA NA NA NA +VAR_2412 564.3579984 564.3577366 564.3582249 344.304621 343.9909668 344.7475673 23 17 6 1228297.182 1629934.425 1169065.825 1462670.854 1432244.357 1448379.438 1453472.304 1475791.634 1051137.188 985168.0274 1012226.857 817571.2498 808699.7972 784585.5547 682272.1954 695820.166 694761.8417 607818.9001 575660.6683 615859.462 576908.3038 569813.8468 581064.3036 564.3579984 0 0 NA NA NA NA NA +VAR_2413 565.3613057 565.3610432 565.3615642 344.304621 343.9909668 344.7475673 19 16 3 269979.4487 388867.4132 275785.369 337835.7193 316213.8589 323955.5724 333985.3451 314015.5011 227557.5549 218681.9498 233247.2696 178417.3499 180297.6101 165157.635 138429.9116 158898.2631 162346.1624 131194.2008 146890.0779 125882.7995 147249.6623 141542.87 129011.0614 565.3613057 0 0 NA NA NA NA NA +VAR_2415 566.3207666 566.3206188 566.3210785 661.0801485 660.712841 661.488797 17 17 0 49244646.1 35583346.44 20571404.18 25149536.76 27788227.72 26268319.7 27618361.41 26138404.47 7350638.911 7314009.58 7319842.587 1712492.701 1623816.281 1782670.923 379282.1258 395587.3075 380471.4397 99047.02359 48404.51723 79826.14282 111013.0957 147962.3269 16540.22806 566.3207666 0 0 NA NA NA NA NA +VAR_2416 567.3241392 567.3239482 567.3243747 661.1257974 660.7828058 661.6226077 16 16 0 14177991.81 10648514.14 6081755.143 7636517.854 8154315.051 7635827.217 8021063.794 7586179.935 2024362.627 2084359.117 2125847.716 432916.3152 467622.9758 461138.766 113859.6712 92097.26501 89670.06619 2269.63244 0 4080.539554 6129.657654 13575.26191 0 567.3241392 0 0 NA NA NA NA NA +VAR_2417 568.3235271 568.3234202 568.3237573 611.9471973 611.6782736 612.5185027 12 12 0 1697515.053 1705030.761 824786.2735 1138644.739 984016.6996 1097379.987 1119663.883 1088615.524 431833.7535 466400.0818 466896.183 105653.7454 124587.6347 126178.7319 11753.2303 31979.81741 28321.68743 0 2580.061802 0 0 3191.183977 0 568.3235271 0 568.324 1,2-didecanoyl-sn-glycero-3-phosphoserine NA NA NA NA +VAR_2418 568.3364427 568.3362595 568.3367604 687.1869868 686.8758295 687.7754786 14 14 0 10450874.16 7133106.244 4300710.838 5441160.459 5586834.638 5912537.4 6262413.245 6240802.892 1783462.85 1751040.561 1874541.473 468693.3618 585561.0945 577752.5907 121522.6221 135630.8304 105990.8244 0 0 2985.634512 0 0 0 568.3364427 5.3 568.339 "lysoPC 22:6" NA NA NA NA +VAR_2419 568.3387609 568.3383985 568.3390908 656.1086101 655.9311052 656.4511809 17 17 0 27599094.93 21012303.43 13426835.31 10752483.57 10777655.45 10505641.86 10773370.38 10127984.24 3956617.113 3956371.457 4138680.074 1273612.753 1124053.626 1195980.011 304198.9468 320789.2305 291005.7464 21351.39819 14901.5872 13202.59171 32163.25209 43526.46876 7301.132196 568.3387609 0 568.339 "lysoPC 22:6" NA NA NA NA +VAR_2420 568.5369739 568.536808 568.5382393 356.2818053 355.6415265 356.7438719 9 9 0 229307.0476 179034.0026 149757.8311 121797.4041 168962.6966 156139.127 129672.923 131123.3778 59018.95766 55572.62608 67590.27203 17838.58298 36192.06852 25239.63618 8288.382578 10884.92909 14985.75598 0 0 0 0 0 0 568.5369739 0 0 NA NA NA NA NA +VAR_2421 568.7877813 568.7875844 568.7883784 356.2818053 355.6415265 356.7438719 9 9 0 257759.0266 204689.9847 153392.8177 175941.9697 214942.2913 183761.2726 178453.5533 199901.0659 81505.19599 61943.14096 72329.65229 43110.29395 42769.32281 42884.24617 12895.10498 20953.52764 19251.63013 1393.177619 0 0 0 0 1308.775057 568.7877813 0 0 NA NA NA NA NA +VAR_2422 569.0386232 569.0383914 569.0388261 356.4495289 355.8226386 356.91102 9 9 0 137210.2127 121498.3526 98401.49477 100810.1215 126902.6163 128593.7227 109410.5512 114834.5132 54195.88937 73351.14251 55377.35834 22566.04863 30907.58852 25357.69854 10242.64475 15760.10085 18634.50878 0 1349.561919 0 0 1522.987493 0 569.0386232 0 0 NA NA NA NA NA +VAR_2423 569.3268044 569.3266658 569.3269778 611.9307081 611.3667068 612.0334847 9 9 0 433422.8852 389260.8894 207351.4456 260386.1128 261387.5506 259603.9539 194782.2798 260818.3323 102322.2113 98935.29913 112806.5722 8749.269086 24183.26644 13121.8148 2514.636676 5215.726041 2422.817409 0 0 0 0 0 0 569.3268044 0 0 NA NA NA NA NA +VAR_2424 569.3397365 569.339571 569.3399901 687.0290713 686.8742543 687.6093835 13 13 0 2603337.742 1845256.862 974219.3888 1243755.464 1582654.62 1590764.054 1630734.506 1451004.474 449977.0907 410575.9894 509320.9195 111716.8338 143085.4264 150573.6705 28818.01981 13719.19916 28265.09883 6671.254315 0 0 0 0 0 569.3397365 0 0 NA NA NA NA NA +VAR_2425 569.3421194 569.3419912 569.3423828 656.0733507 655.8901179 656.5705653 15 15 0 5103704.065 4168330.33 2842380.05 3192415.775 3310310.807 3109309.723 3146922.69 2845364.103 1226177.904 1157890.808 1299952.033 352368.3817 349770.2405 362726.436 69965.0261 81900.53482 83316.43882 4073.971521 0 0 3116.013951 0 0 569.3421194 0 0 NA NA NA NA NA +VAR_2426 570.22166 570.2215022 570.2219442 430.7014292 430.2804906 431.14227 15 15 0 382233.6709 534321.0526 998483.5096 572983.2502 573352.1757 620733.385 620961.8006 559836.0714 303168.0935 255322.84 293377.6037 139766.3673 119898.1104 141757.6657 44633.73639 49115.42048 56176.99561 0 0 0 23543.56684 14867.08786 21959.30188 570.22166 0 0 NA NA NA NA NA +VAR_2428 570.3422327 570.3420277 570.3455559 656.0391388 655.6794138 656.7157488 12 12 0 1027537.969 885215.5918 744883.5831 680811.1263 390350.7576 616834.1066 747338.9038 700657.5275 142778.0448 138026.6634 225184.511 64896.48379 57576.42269 68276.7999 11031.40838 2532.807366 8360.756254 0 0 0 0 0 2419.277571 570.3422327 3.5 570.340 AZD8848 NA NA NA NA +VAR_2429 570.351984 570.3518224 570.3522053 730.1407996 729.8566718 730.4309162 11 11 0 856537.6161 673819.7174 407851.6531 607181.3614 722060.5192 746331.7393 733604.3475 632721.0261 204170.5808 179606.8389 180355.9549 64763.93464 43260.07959 59634.43143 6435.446501 6852.709875 3182.674717 0 0 0 0 0 0 570.351984 0 0 NA NA NA NA NA +VAR_2430 570.3544048 570.3541893 570.3546721 673.8492503 673.6341489 674.0782426 16 16 0 7850491.522 5727737.025 3994126.137 4759260.717 4537296.308 4410383.198 4519480.407 4432689.156 1688819.162 1740313.51 1765150.489 625371.7572 510294.4338 528186.9317 129360.7062 115022.6259 76959.47911 14215.77087 6600.771944 12522.41916 2735.338775 21340.81516 3696.662405 570.3544048 1.8 570.355 1-osbondoyl-glycero-3-phosphocholine NA NA NA NA +VAR_2435 571.2249113 571.22419 571.225171 430.7858259 430.6454773 431.3217654 12 12 0 101351.5142 131371.7703 264545.4094 168482.7347 149791.6757 170832.0792 154116.1627 174804.3128 78200.32946 70837.70031 64585.68575 30431.13894 26405.85018 33351.50819 16690.01865 7507.04091 5663.85518 0 0 0 0 0 0 571.2249113 0 0 NA NA NA NA NA +VAR_2436 571.357732 571.35754 571.3580792 673.8522617 673.4309299 674.0782426 13 13 0 2267555.915 1515529.348 730511.7764 1242774.885 1435878.273 1297132.402 1382898.786 1132817.224 425999.7103 458216.6942 493169.4374 151626.0119 100967.0927 112017.8269 25373.64227 28617.51619 27193.14708 3366.3581 0 0 0 2871.214921 0 571.357732 3.5 571.356 Arg-Val-Pro-Ser-Leu NA NA NA NA +VAR_2441 572.2188811 572.2186128 572.2224296 430.7609076 430.1459142 430.9049755 11 11 0 119570.2991 147784.1082 319426.3724 166005.7428 176135.8761 180052.1437 162457.1785 171744.3798 86457.96046 78376.75137 77965.10794 45413.51325 30085.7195 36071.08122 6320.946372 10503.37558 11615.3186 0 0 0 0 0 0 572.2188811 0 0 NA NA NA NA NA +VAR_2442 572.333692 572.3335697 572.3340034 682.0787257 681.7955102 682.4973354 14 14 0 3085819.606 709331.9374 277061.9951 923954.7281 1103171.709 934970.2236 1037689.053 1000479.404 303788.1759 342878.3733 321639.6634 86055.53161 88805.25797 81477.99553 10941.37951 10793.25092 19450.70543 0 0 0 0 0 0 572.333692 0 0 NA NA NA NA NA +VAR_2443 572.3700348 572.3698814 572.3702415 712.0881688 711.5540054 712.5175853 14 14 0 2721951.104 1946728.314 1290946.706 1779394.995 1868739.963 1796398.93 1904086.243 1818742.715 630169.1139 597390.742 672726.4012 223918.7074 231942.8541 175218.6009 38947.01385 40760.72932 37713.52782 0 0 3728.505149 0 0 0 572.3700348 1.7 572.371 LPC(22:4) NA NA NA NA +VAR_2444 572.4359112 572.4356748 572.4361486 666.8699133 665.6873417 667.1018762 23 17 6 557898.9851 694077.6461 784255.1468 655615.578 557989.3618 672780.6716 576790.0296 581350.1355 439769.0892 463802.2581 447674.1289 460312.1719 402132.3326 423225.0023 318199.3561 320306.2412 315028.8121 242164.5637 243049.9253 240990.2037 196153.8762 202893.3517 189462.8126 572.4359112 0 0 NA NA NA NA NA +VAR_2446 572.5103905 572.5087931 572.510684 329.9520904 329.1734865 330.8967905 10 10 0 166530.3968 332433.3825 107220.4206 182616.9853 189158.9024 179028.5489 227528.2328 222045.3862 77666.93115 95217.16989 77375.326 49457.19788 54070.32432 33896.64669 11345.56311 11973.87173 12980.65393 1750.954081 0 0 0 0 0 572.5103905 0 0 NA NA NA NA NA +VAR_2447 572.7109924 572.7103002 572.7112666 330.0665658 329.7230751 330.4188323 11 11 0 356554.0867 470390.9009 163789.5621 323829.3204 317735.5556 244231.1961 361521.7728 315630.78 173139.1523 169168.6644 167404.4919 68093.72131 85707.60956 86393.93455 30442.9566 29474.13587 45507.24089 1202.383121 0 0 4496.707083 1504.038316 1432.427935 572.7109924 0 0 NA NA NA NA NA +VAR_2448 572.9113581 572.9109802 572.9119259 329.8886849 329.1734865 330.8967905 11 11 0 310236.4736 418556.3102 107934.4116 263127.3283 302824.3392 290640.39 230083.3233 264200.8162 146069.9094 123168.8013 120070.9658 55068.85587 43201.8944 58525.79785 32121.48298 33131.92149 17801.46383 0 1791.823823 1337.810558 0 2118.013422 0 572.9113581 0 0 NA NA NA NA NA +VAR_2449 573.1118219 573.1114675 573.112174 330.3294263 329.4592998 330.4371981 9 9 0 170401.4704 205562.0918 90111.93331 154764.0931 162859.2239 171174.9018 157633.7932 154241.82 77174.05619 67819.82483 77527.67836 25773.20811 44797.34043 45575.97056 13265.87731 24271.76139 23039.74484 3432.996375 0 0 0 1116.663387 0 573.1118219 0 0 NA NA NA NA NA +VAR_2450 573.3734212 573.3732951 573.3736953 712.0111517 711.5540054 712.3476292 9 9 0 817715.2377 608363.897 430413.4802 475350.7173 512730.6611 563217.392 612919.4398 436148.9063 170274.8175 198016.4917 188243.3505 53493.35697 50199.31599 53718.69258 8604.328593 7920.341303 5659.781686 0 0 0 0 0 0 573.3734212 0 0 NA NA NA NA NA +VAR_2451 575.2826739 575.2823591 575.2829352 709.7857132 708.8565019 710.5066052 23 17 6 544377.9746 474000.6286 535067.9569 468060.7149 410445.4432 513003.8854 447890.3646 431285.7315 313412.1686 301372.1523 311486.7068 198647.3561 264848.2213 209328.0497 186383.9411 188281.3975 177993.1247 170956.7337 163061.0906 264232.3469 169865.7916 248284.9947 177327.6559 575.2826739 3.5 575.285 Cotyledoside NA NA NA NA +VAR_2454 576.2585171 576.2583083 576.258758 663.6287212 663.3085666 663.9258429 13 13 0 1221893.165 1197753.008 856271.7876 1037541.625 1033352.177 920128.1876 1132101.382 1010317.998 495209.4668 484599.9869 485949.9029 174868.5291 173621.9089 160085.8151 52597.15084 42257.68553 40602.37058 0 0 0 0 0 0 576.2585171 0 0 NA NA NA NA NA +VAR_2455 576.2793448 576.2791854 576.2797162 695.9805671 693.6244912 697.2666341 9 9 0 1129633.005 750445.7655 583912.1747 682220.565 885228.7301 860742.6893 737996.4886 419057.6686 370877.6024 374723.7116 275774.3405 145446.8075 106534.9931 116983.062 43160.2308 40156.1117 57901.26725 0 0 0 0 3830.993882 0 576.2793448 0 576.28 aap10 NA NA NA NA +VAR_2457 576.8845436 576.8837736 576.8848259 55.75318862 55.62239816 56.29215198 10 10 0 349496.1186 389794.6377 273004.4909 328349.2748 329725.5997 326909.1574 300314.7759 282273.3835 118475.2656 100769.5732 110025.8873 50375.91318 53750.94922 63292.72382 34939.11607 42413.18925 29611.51559 0 0 0 0 0 0 576.8845436 0 0 NA NA NA NA NA +VAR_2458 578.3372491 578.3370546 578.3375345 348.6094704 348.3736966 348.9496823 21 15 6 152754.8968 164144.8179 183116.45 159444.8619 162105.7223 169495.584 178681.5416 163357.1354 138640.0113 136670.4588 123886.663 110411.2466 108859.1669 93333.49234 90514.06498 92947.74673 86460.06926 79148.29381 82895.66926 85777.23116 72913.64738 79893.44709 93618.75598 578.3372491 0 0 NA NA NA NA NA +VAR_2459 578.8817625 578.8816206 578.8825357 55.75338552 55.62239816 55.85327291 9 9 0 362859.7804 323688.0967 242636.2983 324058.1624 304678.4789 277303.6015 291985.505 323323.0063 110926.9949 108948.5417 98532.8839 62486.542 50492.77083 58894.80303 26907.89338 28700.28449 29760.14382 0 0 0 1205.076168 0 0 578.8817625 0 0 NA NA NA NA NA +VAR_2460 579.2919647 579.2918404 579.2922181 635.88216 635.4143341 636.2127535 13 13 0 740901.7201 585865.1536 437251.4209 458981.5821 517970.4145 536619.3931 498130.2521 498401.0076 217334.5795 190316.6277 216005.3077 88124.77361 65025.90938 67395.20682 18131.94247 7901.361266 0 0 0 0 0 0 0 579.2919647 0 0 NA NA NA NA NA +VAR_2461 581.3074655 581.3073864 581.3078742 681.4946937 680.506605 684.1754426 10 9 0 432833.7921 281099.0345 173817.5029 258807.9115 230384.7672 251371.4662 256959.6548 236608.2761 92245.54752 110495.8266 130372.7296 21101.71802 39749.28716 23360.98041 5990.90053 0 0 0 0 7245.712227 0 3574.839302 0 581.3074655 0 0 NA NA NA NA NA +VAR_2462 582.2946444 582.294526 582.2948618 661.1155191 660.8411756 661.6226077 11 11 0 2845594.55 1664233.37 957297.2639 1367855.777 1204867.764 1267360.142 1251741.581 1330113.857 331153.8291 288994.4585 280278.6408 34174.09977 40954.1363 40936.31642 4676.891942 3314.33666 0 0 0 0 0 0 0 582.2946444 0 0 NA NA NA NA NA +VAR_2464 583.2541777 583.2539504 583.2543879 522.6029422 522.3613932 522.8670054 13 13 0 911767.0022 840161.2387 644617.411 567241.7178 552353.5019 532976.25 562189.6454 584431.8297 220806.7618 256076.2395 219979.3111 109105.4555 82658.82823 102130.5398 39387.50126 33482.22651 37524.42702 0 2592.188238 0 0 0 0 583.2541777 1.7 583.255 Azelnidipine NA NA NA NA +VAR_2466 584.2925667 584.2924068 584.2926909 642.1780207 641.819301 642.4739505 12 12 0 2218238.172 1247910.839 886749.1228 952776.5454 1075724.939 1132915.489 1100360.8 1019000.767 335861.3536 367663.6996 336755.5737 80349.04603 107870.4982 91338.62536 14395.70927 12818.42709 28811.09962 0 0 6851.589095 0 0 0 584.2925667 0 0 NA NA NA NA NA +VAR_2472 585.2958623 585.2957181 585.2960694 642.3317823 641.8197753 642.6971794 9 9 0 446104.3936 313886.8925 194665.9531 220324.8223 220142.3771 304470.0609 241508.4672 212084.3556 62082.87376 92313.06206 78613.25881 4095.183059 14294.91816 6834.190956 2478.411213 0 0 0 0 0 0 0 0 585.2958623 0 585.296 Linetastine NA NA NA NA +VAR_2476 586.3082292 586.3080036 586.3084989 695.570202 694.8353921 696.7311205 17 17 0 50127943.66 35307274.22 24523892.94 37812851.57 39469183.35 33118817.17 33377668.52 38071594.98 17548701.59 14111668.07 15979810.28 3871937.359 3949833.719 3775262.188 1296125.736 1223969.616 1289530.064 19971.3974 0 17142.03959 20629.71619 39076.69939 0 586.3082292 0 0 NA NA NA NA NA +VAR_2477 587.3115401 587.3113722 587.3118049 695.5373697 695.0640425 696.7311205 17 17 0 12429010.72 8691719.364 6141320.471 9717365.882 10111489.03 10119162.24 9679741.024 9711204.869 4309070.347 3635706.179 3916442.538 959866.4282 924162.8103 993903.9085 274459.4863 312512.6219 315544.1299 6666.808463 0 7965.671409 3834.197668 0 0 587.3115401 0 0 NA NA NA NA NA +VAR_2479 588.3144901 588.3141015 588.3146938 695.3712893 694.6919068 697.0343204 12 12 0 1748435.952 1155876.826 1004781.89 1099571.525 1190198.023 895096.6385 1211588.21 932897.7715 461521.8973 412570.9022 573700.1814 136850.2231 127057.5882 125394.3347 29028.8528 30424.15007 47972.37177 6538.974731 0 4324.490298 6979.862375 0 0 588.3144901 0 0 NA NA NA NA NA +VAR_2481 590.243091 590.2429781 590.2433825 653.3401173 653.2085421 653.5518999 9 9 0 424219.969 334421.1677 259692.7888 295826.5536 324770.2966 318515.0106 303268.7647 316441.4512 141806.5891 145970.8815 131831.2385 49143.49336 47085.21521 46511.6972 0 0 2448.655142 2878.812868 2980.890296 0 0 0 0 590.243091 0 0 NA NA NA NA NA +VAR_2482 590.3207696 590.3206106 590.3212394 656.0679837 655.9311052 656.4511809 14 14 0 3903930.215 3182238.12 1838289.318 2226386.12 2423705.891 1966215.813 2353047.721 2150484.042 714838.6769 680262.1038 707814.8045 195043.1132 173797.2328 166537.537 34720.20405 27398.89211 37265.03547 0 0 0 2811.171352 3236.972548 0 590.3207696 0 0 NA NA NA NA NA +VAR_2483 590.4253347 590.4250629 590.4256001 716.5819589 716.2448462 717.0511412 23 17 6 1176987.162 926385.2032 869291.3555 722632.0436 777449.6978 796067.2333 860282.9272 833847.9909 586307.4258 511527.4968 523698.3146 437711.64 459329.9512 478627.298 422903.2943 399051.108 466473.3418 443081.0253 481273.5158 315328.8754 358714.511 299832.3988 460023.9219 590.4253347 0 0 NA NA NA NA NA +VAR_2484 591.3167858 591.3163252 591.3169615 429.6682086 429.4567083 430.0390661 13 13 0 356882.9005 389229.7523 282599.8042 317361.5256 287611.5624 310467.7507 307239.9212 296408.8767 144612.9328 148620.6165 130250.5527 64580.42659 55282.81119 53463.55944 23298.71269 25688.80535 23260.28089 0 0 0 0 0 0 591.3167858 0 0 NA NA NA NA NA +VAR_2485 591.324063 591.3239664 591.3241622 656.2212916 655.948226 656.605087 11 11 0 1178171.307 873449.1448 501655.6357 659984.8215 651456.5808 562238.6688 654895.5982 651830.1555 202921.5789 172049.1361 195018.4265 52078.9602 31334.16015 52930.92935 4845.631357 0 0 0 0 0 0 0 0 591.324063 1.7 591.325 Boc-Val-Pro-Arg-pNA NA NA NA NA +VAR_2486 591.4286909 591.4284858 591.4290699 716.6507268 716.2448462 717.1192016 17 13 4 388209.6709 243559.2509 266410.096 221814.7174 203825.1862 218029.2034 263332.5743 191615.5519 161063.3244 146581.4535 135444.0643 125875.0603 129815.2547 147030.3098 116275.2363 82692.59963 131949.9491 132339.1106 108388.9156 70085.47674 100683.8552 85696.38623 117276.9137 591.4286909 0 0 NA NA NA NA NA +VAR_2487 592.3364144 592.3362197 592.3375779 673.8462389 673.4766111 674.058093 11 11 0 1673260.263 1179688.958 741482.5172 645821.8774 995085.9181 716075.1625 666472.8947 872622.0961 301386.9443 255987.7647 181182.9599 66978.5506 62104.53735 42848.93497 4011.031984 13368.0892 8390.918427 0 0 0 0 0 0 592.3364144 3.4 592.334 "Gluten Exorphin C" NA NA NA NA +VAR_2488 593.3323985 593.3298201 593.3326348 427.981358 427.5698898 428.1662315 12 12 0 236395.7583 291176.9257 207009.0731 215139.4367 219397.3269 228389.9121 196854.3289 208038.1858 97197.91068 95441.67201 96883.23968 49095.75932 39702.62965 37233.88316 23947.73061 21686.02442 13160.52816 0 0 0 0 0 0 593.3323985 0 593.332 "Aplysiatoxin, 17-debromo-" NA NA NA NA +VAR_2489 594.3519497 594.3517126 594.3522603 712.2789083 712.0111517 712.4717566 9 9 0 806658.4879 726243.0918 431852.3648 586407.4797 739680.443 531979.2542 790255.1796 525980.1167 162921.2489 148390.3368 191649.2599 37272.26071 43485.77797 25918.7541 3259.221375 0 0 0 0 0 3540.394218 0 0 594.3519497 5.0 594.349 "Destruxin E" NA NA NA NA +VAR_2490 594.3756219 594.3752723 594.3758895 736.72315 723.8692653 738.0621681 16 14 2 2291093.381 2018450.133 1082308.837 1483451.089 1629682.613 1752372.72 1889553.865 1735796.299 558340.4818 643838.9526 631943.1616 151300.9038 130915.8623 124358.2404 14758.99848 35201.59215 16391.85577 226756.125 23609.32965 98134.76084 234836.6631 299918.6559 0 594.3756219 0 594.376 POV-PC NA NA NA NA +VAR_2492 595.3480399 595.3463664 595.3483522 429.7779274 429.5973489 430.3255998 12 11 0 350954.8482 394231.6992 259482.6786 294167.7268 303883.5466 305242.6561 313113.3877 287794.4731 146554.1476 143266.6303 131643.0257 58301.21667 56184.814 64516.43431 24868.03062 21622.93391 25948.86456 0 0 1496.928423 0 0 0 595.3480399 0 595.35 UNII-9B7H0SD1GU NA NA NA NA +VAR_2493 595.3789423 595.3785394 595.3791841 736.5142213 735.8023769 737.3027591 11 11 0 659060.2088 555298.7078 262964.5461 454983.4979 491863.8346 500822.7882 556678.7795 514651.5042 145039.8724 135735.8169 166404.7939 23281.16133 13241.01193 25711.22226 7850.086896 9291.600412 7500.678885 25962.41288 0 9353.393941 35876.42838 37779.65278 3324.296318 595.3789423 1.7 595.378 Norminest NA NA NA NA +VAR_2494 596.288804 596.2885831 596.2889586 357.556546 356.9999616 358.2476202 11 11 0 285463.0856 245729.3011 192512.292 257167.9345 268663.8719 267465.5866 314401.8197 221360.4749 121528.6348 142544.6982 121877.7131 65114.6974 60947.3261 59386.89426 22244.44978 27024.79697 17926.71498 2672.835333 0 0 0 0 0 596.288804 1.7 596.290 A-155704 NA NA NA NA +VAR_2495 596.6232016 596.6229416 596.6237146 357.469839 357.1784718 357.9037018 12 12 0 315180.9426 291854.7417 187146.8242 254131.6752 260664.6806 250531.9962 228864.1325 254443.264 100493.6556 120904.7263 145302.4674 54607.845 64380.94201 54268.31724 31660.4256 31721.36439 16091.31541 0 0 0 0 0 0 596.6232016 0 0 NA NA NA NA NA +VAR_2497 598.2639687 598.2637035 598.2643968 695.3753166 694.9004015 696.1946118 17 17 0 2558582.233 1906260.759 1311706.448 2183426.322 1914694.826 2120270.769 2127549.705 2339070.738 945121.1089 825246.4144 1038133.431 422951.9832 365483.3204 328439.9002 142036.6341 143150.8072 147555.5728 0 0 0 3966.17584 0 0 598.2639687 0 0 NA NA NA NA NA +VAR_2501 599.249097 599.2489253 599.2492781 443.9043763 442.2891458 444.6045227 10 10 0 412264.2265 329788.8512 26533.28122 230876.2119 235391.2484 220784.254 226410.0617 267528.2125 80464.63693 97322.14014 84583.63125 26876.37438 25267.26103 12708.2526 1663.257371 2524.364597 6099.821373 0 0 0 0 0 0 599.249097 0 0 NA NA NA NA NA +VAR_2503 600.2595041 600.2590993 600.2596744 695.4410035 694.4214165 698.3396801 11 11 0 656639.7597 796009.5919 487989.1416 555133.0999 551581.3517 792874.5887 575420.1719 609443.6463 328175.7941 285595.3717 303392.6241 108375.3782 72135.88168 121147.8625 37795.04387 35145.19357 34684.9793 0 0 0 0 0 0 600.2595041 0 0 NA NA NA NA NA +VAR_2504 600.4672095 600.466974 600.4674918 737.181107 736.857371 737.4795558 25 17 6 2570681.162 3201810.161 2908696.816 2756674.482 2918765.951 2764820.191 2874101.679 2962249.004 2251268.719 1997841.883 2346693.867 2221347.471 2013057.524 2456938.208 2167971.945 2458519.822 2028196.44 2004558.137 2113286.154 1961675.93 1756279.739 1663254.552 2182758.726 600.4672095 0 0 NA NA NA NA NA +VAR_2506 601.2648214 601.2646256 601.2649761 399.8556968 399.4918295 400.1910699 17 17 0 1060578.742 1129616.132 257261.1103 812905.0642 790853.0397 751139.7762 764867.9088 776031.1618 382343.8789 346829.8565 360476.4888 161339.1568 152866.9502 166329.5946 75518.77212 70464.63394 62115.6641 0 0 1551.407021 0 0 0 601.2648214 0 0 NA NA NA NA NA +VAR_2507 601.4705557 601.4703526 601.471548 737.1348865 736.709878 737.4795558 23 17 6 793827.0597 828419.8266 879178.1619 967363.0218 834219.8392 706122.1061 988665.1112 779124.0013 624614.2284 644526.7826 753345.9172 674231.4436 588107.1787 561762.5514 748479.7744 680076.5225 570748.0364 700837.1531 742298.8052 575009.5967 528493.9025 480957.8053 587947.9051 601.4705557 0 0 NA NA NA NA NA +VAR_2509 602.2681658 602.267955 602.2683947 399.8556968 399.4085267 400.4711517 13 13 0 357894.4365 374639.8915 82005.22391 260035.6734 273798.5666 251272.4659 239486.9063 241833.1402 114578.1807 116841.1943 124281.9011 66460.94384 49748.99565 49043.84305 13907.97275 16947.18408 17746.70586 0 0 0 0 0 0 602.2681658 0 0 NA NA NA NA NA +VAR_2510 603.2919988 603.2918611 603.2923564 636.3564985 635.0832298 636.7565095 14 14 0 1025606.938 808703.1339 554565.5035 722788.1097 701353.9849 696145.4473 689284.3226 718275.1515 327554.4558 286497.225 291818.6501 98969.47526 86455.61543 72515.75715 19594.57561 23648.01663 18226.60304 2832.122399 0 0 0 0 0 603.2919988 0 0 NA NA NA NA NA +VAR_2511 604.2953287 604.2950985 604.2957169 636.4691121 635.8375676 637.0746406 10 10 0 336042.3348 240557.0701 155543.1178 181329.7956 207600.6196 202772.517 227616.4701 182680.7285 85216.19193 80000.74586 86950.58126 25785.03334 21956.48066 15869.71001 2638.294731 0 0 0 0 0 0 0 0 604.2953287 0 0 NA NA NA NA NA +VAR_2512 604.3529925 604.3525584 604.3532984 341.96522 341.6658575 342.3123883 20 14 6 115511.7929 193511.1658 123738.0305 141926.3926 134242.3906 137355.0091 142880.6816 130218.9962 107760.9339 102072.8689 112515.3798 93429.16337 88126.79272 93571.70981 96477.60633 86856.448 88295.78739 94827.50491 82903.06291 77283.08338 94666.3515 82478.95382 75043.9084 604.3529925 0 0 NA NA NA NA NA +VAR_2513 604.5714918 604.5713543 604.5716782 47.63794462 47.09213585 47.70300973 9 9 0 2393457.988 2179150.386 1837743.521 2021729.573 2095915.842 2234542.046 2291519.536 1889310.577 1302573.261 1616742.968 1633251.819 838200.1305 908917.3537 780186.1711 412160.7023 368564.3609 475495.151 0 0 0 0 0 0 604.5714918 0 0 NA NA NA NA NA +VAR_2516 606.5685768 606.5683283 606.5687955 47.63473053 47.09213585 48.09798395 12 12 0 3638059.143 3119351.134 2818491.839 3164317.647 3569559.643 2921779.489 3257366.857 2926905.205 2049322.866 2347454.272 2216214.699 1183470.204 1207376.663 1012570.636 658729.981 628468.842 628699.2 0 0 0 2633.038987 0 0 606.5685768 0 0 NA NA NA NA NA +VAR_2519 608.3842703 608.3840911 608.3845319 350.4961749 350.1280753 350.9004822 23 17 6 887394.8259 1125325.678 911318.6755 1040765.837 1036488.571 1029121.622 998328.6007 971676.0926 739886.0765 733384.6352 717242.8575 599695.2948 564889.2207 585737.6336 491451.2056 524135.9209 520676.8112 503495.049 488531.6119 481038.2006 448545.8622 468544.5545 448965.0011 608.3842703 0 0 NA NA NA NA NA +VAR_2520 608.5656315 608.5654181 608.5659493 47.6303325 47.09213585 47.70300973 12 12 0 2769025.983 2642554.444 2657714.686 2476325.005 2807597.433 2596138.741 2860315.264 2528291.158 1755396.227 2131577.944 2059063.015 973317.6816 878942.0978 955534.7599 558800.6982 484375.1364 632613.9234 0 0 0 0 0 2269.541173 608.5656315 0 0 NA NA NA NA NA +VAR_2522 609.3875761 609.3872658 609.3877428 350.5117689 350.1796138 350.9004822 20 15 5 232615.9649 280634.7847 199449.0342 244632.5489 243836.1525 261072.1504 238444.2972 252107.5934 186391.3479 178828.8561 195446.5093 153466.9635 156752.3545 141452.9701 136008.7499 122173.0472 118797.391 138899.9173 123366.011 121218.4568 103595.0718 113819.3218 126637.3996 609.3875761 0 0 NA NA NA NA NA +VAR_2524 610.3081852 610.3079706 610.3084213 663.6430335 663.3085666 664.0054223 17 17 0 21570704.6 19376838.93 14242739.16 15701644.44 16854153.52 16044482.12 16940963.64 16744962.3 6692315.242 6642417.626 6541823.64 1839339.403 1778984.865 1852627.787 423774.5383 376841.8043 336142.8786 8702.829347 0 0 8278.091936 3556.486674 0 610.3081852 0 0 NA NA NA NA NA +VAR_2527 611.3114823 611.3113089 611.3120463 663.6551368 663.3854119 664.0428541 16 16 0 5936792.318 4692258.742 3784789.142 4256966.96 4413085.005 4505800.12 4422050.789 4399890.544 1789532.007 1829807.971 1705993.853 426410.2044 453602.0137 474889.7053 93018.11429 68936.84284 94784.67439 0 0 0 0 0 0 611.3114823 0 611.311 Isoliensinine NA NA NA NA +VAR_2529 612.3144169 612.3138412 612.3146598 663.6338581 663.2337036 664.0054223 10 10 0 913712.5021 655798.3681 520914.7441 620026.9022 678116.382 534731.7484 683241.25 670039.2495 271300.5207 253150.3754 236057.734 63319.64265 61151.03855 27580.07633 7890.798582 3257.182587 4425.235812 2745.678232 0 0 0 0 0 612.3144169 0 0 NA NA NA NA NA +VAR_2530 612.3238127 612.3235821 612.3240209 711.2664772 710.9341298 711.8062006 17 17 0 18830431.26 14775865.01 10456729.43 14329627.76 14247993.9 13517718.19 15020033.31 13386709.99 4611855.601 4468835.715 4725680.971 1294847.618 1489818.138 1427505.983 362499.6577 356082.6401 298129.3561 0 0 0 4092.457066 4036.025139 0 612.3238127 1.6 612.325 NA NA NA NA NA +VAR_2531 613.3271008 613.3268831 613.3274151 711.2967829 710.9896062 711.7372731 14 14 0 5050298.314 3860623.731 2863339.42 3903980.821 3978870.336 4080560.435 4145672.652 3530950.027 1275291.362 1272733.975 1333004.221 307321.7546 395898.1131 387833.748 87368.32741 69294.86797 100680.9076 0 0 0 0 0 0 613.3271008 0 0 NA NA NA NA NA +VAR_2532 614.3300439 614.3297061 614.3303769 711.2647105 710.3966409 711.9344507 9 9 0 766396.8634 538901.9855 343842.2566 503113.9601 408956.3268 522389.7702 429865.0308 449290.0307 121273.599 103938.4375 133683.4109 13269.32244 32557.93695 38013.95042 0 0 0 3370.295304 0 4650.483301 0 0 0 614.3300439 0 0 NA NA NA NA NA +VAR_2533 614.3394803 614.3392966 614.3427155 788.4057522 786.3281221 790.4338818 17 17 0 9277998.553 6444593.393 3344582.819 5791495.625 5534855.712 5294068.58 5317635.467 6260391.515 1736258.996 1597297.555 1499430.806 693768.8876 759938.4242 654885.3983 214949.1566 276256.6279 267823.3811 7862.215061 2767.507121 0 0 0 0 614.3394803 0 0 NA NA NA NA NA +VAR_2537 615.3428743 615.3425081 615.34413 787.8991441 786.3780907 791.0725266 13 13 0 2562550.355 1851086.755 947519.5264 1598575.25 1554295.791 1479645.863 1564940.482 1653930.619 476499.3704 456652.5954 420678.9641 174591.4029 157877.7474 122779.5184 42028.09801 29893.54275 47181.18685 0 0 0 2682.025277 0 0 615.3428743 0 0 NA NA NA NA NA +VAR_2542 616.3574416 616.3573468 616.3576032 736.8502123 736.3993404 737.7893103 10 10 0 623671.8195 589919.9141 245196.2956 414419.5926 487405.8349 492909.047 604663.2822 512981.407 109530.9877 139265.3939 131260.7809 21299.44279 11955.92205 22896.53106 0 6223.33946 0 20490.28669 0 0 18033.81166 50335.27494 0 616.3574416 0 0 NA NA NA NA NA +VAR_2543 616.462085 616.4613649 616.46237 665.3931159 664.82802 665.7943368 18 12 6 436425.0387 484163.9084 399811.8004 519593.9707 428996.5272 389048.0375 424523.949 446404.5141 316056.7799 361071.573 318703.3312 310698.0524 288108.4841 325890.9218 252075.7437 235435.1359 234337.5362 195462.6633 191875.5617 150152.6539 135838.5579 120703.2295 147558.1499 616.462085 0 0 NA NA NA NA NA +VAR_2545 617.0981282 617.0977138 617.0983896 476.9991575 476.7521099 477.5730089 13 13 0 339706.3335 237530.2934 198156.847 230433.2905 243358.2047 226923.6671 206244.6182 244310.6127 108415.445 113556.6694 120292.932 48398.54074 58059.42012 55468.60716 11243.44724 11185.30707 13247.91866 0 0 0 0 0 0 617.0981282 0 0 NA NA NA NA NA +VAR_2548 617.4740775 617.4736647 617.4741926 877.5289084 876.7256976 877.911115 10 10 0 489348.4356 307208.0327 284337.1929 315555.7905 380505.7862 459930.1017 311679.7374 417424.3532 127122.9285 101140.2546 134283.0028 49263.7653 22371.15773 42995.81098 9070.75857 0 13535.71986 0 0 2610.918176 0 0 2990.686454 617.4740775 0 0 NA NA NA NA NA +VAR_2550 618.245908 618.2456084 618.2463122 695.489924 695.1532901 696.1946118 17 17 0 3704589.477 3309036.274 1914067.744 3126592.826 2828827.298 3146686.465 2981522.947 3028795.102 1459309.001 1240612.857 1168278.757 453489.0036 401478.8906 358694.9365 170179.0927 167098.0573 164335.4385 3042.110664 0 3474.451395 0 4434.330089 3080.260574 618.245908 0 0 NA NA NA NA NA +VAR_2551 619.3088964 619.30845 619.3090688 711.4729926 710.4771861 712.4518991 24 17 6 524532.6798 418588.093 517273.5619 448889.9129 507275.5356 407218.9844 482475.3166 425113.7204 238332.7059 347098.4904 333494.0823 213364.4322 257953.2748 249877.6519 196111.0511 200880.828 178617.429 192430.7655 187189.2339 265281.1693 176277.1122 216231.5343 190632.6488 619.3088964 0 0 NA NA NA NA NA +VAR_2553 620.2457339 620.245486 620.2460289 695.4918759 694.9004015 696.8875482 15 15 0 1781655.824 1376436.988 888169.7942 1001906.139 1143062.899 1155249.975 1153142.96 1324700.982 645485.585 575647.4654 651418.2428 235890.422 238904.0647 191026.6825 103243.117 89825.99884 85457.05914 0 7772.711936 3504.242777 3281.47512 0 2398.145219 620.2457339 3.2 620.244 CHEMBL1230745 NA NA NA NA +VAR_2554 621.3024166 621.3022338 621.3027461 636.4281156 635.98625 637.0548066 11 11 0 266332.4596 205242.7063 131748.1341 162078.4214 168723.108 139752.9343 162662.2137 178961.6066 64883.56706 56486.97895 86763.91117 15225.39172 2627.656368 12197.28289 0 2660.042183 4870.050108 0 0 0 0 0 0 621.3024166 0 621.30 AC1NX409 NA NA NA NA +VAR_2555 622.3634115 622.3632887 622.3637142 354.6639328 354.4794209 355.1575827 12 10 2 139107.3238 105660.3974 128175.0203 127747.6099 131536.6731 117077.4665 124733.4864 125135.8407 101912.4623 87452.66062 88168.00353 82166.72847 67551.34577 77928.06647 68639.47221 62866.41941 67845.69874 68519.35584 57578.05586 59917.8085 58823.22266 63337.39463 59028.73943 622.3634115 0 0 NA NA NA NA NA +VAR_2556 625.3189837 625.3188156 625.3195398 696.0239254 695.0001725 697.2666341 14 13 0 1351434.276 1638034.883 975560.8781 1031600.886 1512230.192 1244132.194 1191806.67 1337734.385 672547.4291 564959.3692 640992.8401 130072.0032 152646.7385 142698.9072 48749.72053 33064.16712 35165.67627 0 0 5610.335652 3270.497277 0 0 625.3189837 0 0 NA NA NA NA NA +VAR_2557 626.3524916 626.35217 626.3527086 492.0800261 491.7377844 492.2977662 11 11 0 865815.9293 516796.1736 473742.42 433263.8577 432049.2598 493237.3342 480759.3924 475842.7187 188457.6465 227641.3732 213557.8922 55829.60474 67809.03133 53808.84512 13209.77221 7486.091042 11390.79529 1920.280554 0 0 2413.075782 0 0 626.3524916 0 626.35 EM-800 NA NA NA NA +VAR_2565 630.6808118 630.6801223 630.6813929 322.0710913 321.6989103 322.7101658 13 13 0 156634.4014 156407.4377 97365.93104 142923.3035 132908.8746 154841.1383 163644.1693 126411.9037 68150.06454 77050.77648 79762.93622 32232.02793 45317.15198 36571.88042 10107.205 4473.69999 14291.556 1182.825552 0 0 0 0 0 630.6808118 0 0 NA NA NA NA NA +VAR_2568 633.2544895 633.2542234 633.2546421 537.681092 537.3249257 537.9460469 12 12 0 501337.3549 620124.8886 395909.0929 435860.2422 375066.2859 413244.409 442337.1344 421906.6561 203952.3455 187054.049 169881.7677 85566.47799 81595.93206 61856.94193 22435.2115 19677.92131 18615.29425 0 0 0 0 0 0 633.2544895 3.2 633.252 Foretinib NA NA NA NA +VAR_2569 634.3081928 634.3079743 634.308577 660.9222918 660.5482638 661.2168811 14 14 0 5529927.266 4483108.787 2852512.589 3111126.329 3781180.819 3274123.06 3242400.633 3284156.075 1100240.771 1038585.751 1102730.421 288920.032 216429.9731 252755.2384 47130.5536 50736.67963 42349.44487 0 0 0 0 0 0 634.3081928 0 0 NA NA NA NA NA +VAR_2570 634.4514827 634.451172 634.4516982 714.2606926 713.8819106 714.6263571 23 17 6 785402.1606 523381.5356 568261.1627 635248.9215 606303.7091 566506.3245 569033.4404 604730.9985 415588.0826 401677.3414 518326.4488 361224.2176 388851.7855 365594.235 378161.7687 336742.0031 391282.4149 372510.039 346532.8526 267699.7372 292001.8154 285708.3837 362157.9901 634.4514827 0 0 NA NA NA NA NA +VAR_2571 635.3114768 635.3112675 635.3116165 660.8411756 660.3988315 661.0801485 9 9 0 1326073.874 1196729.948 699777.4009 913330.8758 1027214.234 978793.0386 866926.4882 845577.9348 272661.9702 269552.6057 317966.1366 64863.63557 63783.22881 37729.7769 6619.648839 2973.527863 3220.684952 2552.014581 0 0 0 0 0 635.3114768 0 0 NA NA NA NA NA +VAR_2572 635.4548215 635.4543606 635.4552581 714.5026166 713.3516339 715.202458 15 11 4 217037.3901 139222.6537 173031.2046 135644.7247 132887.3971 182606.0608 200830.4301 143893.5463 147714.6735 113287.441 159671.3039 71692.17791 100462.5434 94107.17574 98503.66812 98160.323 100960.9741 108879.0804 116932.3953 105234.2194 79520.53016 94248.20765 98048.13449 635.4548215 0 0 NA NA NA NA NA +VAR_2573 636.3237534 636.3235753 636.3239987 687.2023157 686.8742543 687.6093835 13 13 0 1343703.994 1086595.623 602899.2838 763901.5899 924086.5669 837528.6709 873694.5567 838135.1745 278771.1067 321984.3559 258200.4684 87014.19874 78855.18214 84488.76503 4396.724669 11196.66215 23052.84204 0 2838.677707 0 0 0 0 636.3237534 0 636.324 Phe-leu-glu-glu-val NA NA NA NA +VAR_2574 637.327064 637.32683 637.3272831 687.3317316 686.4492782 687.454179 10 10 0 393274.3739 305400.1339 160465.8201 210061.281 246803.4638 247035.3075 263737.8206 323476.607 67856.91781 72779.61599 97692.04805 11414.37272 4615.65656 7994.363286 0 0 5181.548198 0 0 4059.116821 0 0 0 637.327064 1.6 637.328 UNII-947TXZ810I NA NA NA NA +VAR_2578 642.2459361 642.2456561 642.2465561 663.7579822 663.3854119 664.1330543 16 16 0 2474344.946 1835716.99 1414340.958 1724114.88 1688009.459 1568772.017 1839195.769 1790923.082 877168.7284 837337.4571 781833.4288 270339.6859 320754.6194 304366.9313 61372.57804 50550.34839 67545.03152 0 0 0 0 0 0 642.2459361 3.1 642.248 "Butaperazine maleate" NA NA NA NA +VAR_2580 643.2844343 643.2842245 643.2846336 636.4525285 636.1725531 636.876729 10 10 0 408754.109 313735.323 184892.1453 239361.0952 236989.0931 236531.0145 264833.8783 226835.1921 84092.03563 95779.08033 87901.35736 20698.46099 15149.6669 9302.88308 0 0 2724.847954 2397.461203 0 0 0 3249.695358 0 643.2844343 0 0 NA NA NA NA NA +VAR_2581 643.3788903 643.3771368 643.3792669 488.4501057 487.1451234 489.0234772 11 11 0 466289.4233 314783.6917 248335.3584 242414.0122 287429.3209 272422.7026 272051.1245 279038.7059 116218.06 129826.9925 122800.0077 27177.00603 37787.21652 33768.75634 6889.964943 1710.040773 0 0 0 0 0 0 0 643.3788903 1.6 643.378 SC-435 NA NA NA NA +VAR_2583 644.2459458 644.245443 644.2468437 663.6551368 663.0919059 664.3349619 14 14 0 981026.6802 838573.6829 635775.3225 879285.113 734307.3804 793346.5157 841250.5211 709233.661 399935.0385 368487.039 363681.6115 146097.4388 148928.8703 138882.8854 43258.48803 28581.58335 21992.65234 0 0 0 0 0 0 644.2459458 0 0 NA NA NA NA NA +VAR_2584 644.2614742 644.2612979 644.2618546 711.2950868 710.7267158 711.8062006 12 12 0 1007227.102 751147.8336 593645.9753 796680.5456 721371.1737 788723.5998 811949.0682 745117.9584 367174.3021 307147.8238 368194.8871 99196.6846 105348.6789 92012.49919 18690.67779 4195.670225 27265.57696 0 0 0 0 0 0 644.2614742 0 0 NA NA NA NA NA +VAR_2587 645.4967235 645.4964438 645.4971568 734.8684942 722.8101301 735.1882103 24 17 6 470616.5088 672644.5202 621509.8575 480256.3502 476705.7777 517770.6355 539626.3547 517827.3212 383057.2972 446418.8362 382534.4807 355240.4241 339968.0835 368340.0172 406981.8301 329459.4995 435360.4647 348544.694 300606.5266 328286.1565 306217.6727 265288.8651 360749.0077 645.4967235 0 0 NA NA NA NA NA +VAR_2588 646.415087 646.4149143 646.4154216 499.395015 498.8899675 500.0462622 14 14 0 403445.0591 359705.2902 296938.6873 264509.0892 268452.1198 271161.5477 276256.1009 263109.8238 127870.2877 124195.3416 124286.2221 39137.23381 38814.06223 37570.2885 0 6223.148704 9652.870063 0 0 2246.581093 0 0 0 646.415087 0 0 NA NA NA NA NA +VAR_2589 648.3791026 648.378669 648.3793948 348.2240827 347.9238399 348.5377409 18 15 3 106591.6164 182412.2082 116892.6814 122030.9793 122784.4166 122678.9146 143245.1521 145190.6914 112361.9844 120398.0198 98198.97675 95238.078 99547.19803 100324.6513 94659.04825 92374.23291 92155.92115 95768.76035 93473.24125 83633.52587 77453.21043 88822.54062 82034.63706 648.3791026 0 0 NA NA NA NA NA +VAR_2590 649.3190255 649.3188083 649.3191585 663.7696102 663.4685277 664.3349619 11 11 0 694149.4674 600055.6945 471302.1927 626317.2442 533290.5407 597235.0671 657255.2798 602025.267 283549.439 244078.9419 270239.7283 63591.36694 82643.46478 68286.00231 17306.64512 3885.758243 0 0 0 0 0 0 3082.900774 649.3190255 0 0 NA NA NA NA NA +VAR_2594 651.3346899 651.3344308 651.3349583 711.2664772 710.6712383 711.8020652 11 11 0 742501.2804 526068.1233 393093.904 513285.8734 648883.5143 521030.19 411108.2178 571065.573 176533.6408 167183.6543 186115.8388 38225.18507 37464.81642 35003.77572 7075.012205 3031.884171 0 0 2807.999941 0 0 0 0 651.3346899 0 0 NA NA NA NA NA +VAR_2595 651.3703376 651.3702094 651.3705916 499.3803647 499.0893633 499.7517168 9 9 0 155028.7874 108118.7291 63930.63976 80356.56775 84997.12078 85777.27009 95751.34364 93087.4695 41666.92256 34740.67625 36277.09492 7283.183724 8255.624171 7257.927828 0 0 0 0 0 0 0 0 0 651.3703376 0 0 NA NA NA NA NA +VAR_2597 652.2798964 652.2796106 652.2801945 642.3631795 641.9748672 642.4739505 10 10 0 468451.0909 353874.8257 237013.3257 282561.3369 324554.1699 343011.6141 318645.821 296511.3459 112337.8182 126144.5223 91297.57123 26228.70803 9132.407238 13457.99553 2912.015927 3068.481036 10510.5552 0 0 0 0 0 0 652.2798964 0 0 NA NA NA NA NA +VAR_2598 652.4104287 652.4099852 652.4106887 356.1943018 355.8077494 356.5915306 23 17 6 520286.0775 682073.4862 563609.0917 612169.2605 582516.7151 660446.8036 685495.1431 596817.7057 490598.6272 453853.2429 463676.0544 410129.6878 399012.1699 385241.8414 368735.9484 330003.7355 363352.0011 306170.4358 312002.8455 306604.4855 286066.3074 325520.4125 299212.2357 652.4104287 0 0 NA NA NA NA NA +VAR_2599 653.4138384 653.4136061 653.4140759 356.1943018 355.8226386 356.6925301 13 9 4 149339.0846 195404.6068 163793.7692 191993.5028 170049.0719 168738.432 196769.6216 177809.6004 144271.9212 123299.3615 137743.0235 107494.0903 120534.495 121612.0048 93981.44312 94837.65031 96530.68592 77764.53123 87266.7786 93885.30488 75102.74298 91220.35966 103949.3641 653.4138384 0 0 NA NA NA NA NA +VAR_2602 654.2956071 654.2953959 654.2958714 695.7074971 695.1532901 696.7311205 17 17 0 11545121.41 9176838.331 6976038.228 9056647.507 9245513.987 8855362.65 9123995.088 9387680.606 3700664.202 3689054.62 3974391.573 1333605.23 1326731.249 1152150.384 502221.7384 488615.5448 452836.4191 3017.099362 5760.478747 0 3153.686904 0 3398.937675 654.2956071 0 0 NA NA NA NA NA +VAR_2604 655.2990066 655.2986821 655.299232 695.8170737 694.7809585 697.8031544 15 15 0 2945209.213 2075547.564 1498120.21 1902924.265 2221689.553 2443048.196 2368524.022 2539484.223 1157451.837 1064822.679 1004374.295 377985.5761 361456.8094 327675.93 129966.5358 80808.4287 107209.303 0 2739.417459 0 0 0 0 655.2990066 0 655.30 "ICE Inhibitor IV" NA NA NA NA +VAR_2606 657.8394075 657.8389443 657.8396454 369.3367506 368.9039199 369.6058215 11 11 0 202083.1372 187928.7998 157581.7159 164344.56 137627.0462 213101.6561 167178.8199 183100.2158 95911.75532 96132.35499 77042.51402 38587.92138 44190.37157 44816.47111 9454.720158 18007.48569 25818.55233 0 0 0 2828.843974 0 1923.771494 657.8394075 0 0 NA NA NA NA NA +VAR_2607 658.0899284 658.0896776 658.090323 369.4716977 368.826797 370.1527376 10 10 0 179041.3372 139521.5909 144236.7855 128259.7642 134414.3232 133770.9338 167726.4273 138114.3138 40373.15941 66771.31847 58770.72889 29248.15158 27749.21878 31624.23225 14358.73868 3477.684297 10185.9878 0 0 0 0 0 0 658.0899284 0 0 NA NA NA NA NA +VAR_2608 658.2385159 658.2381229 658.2389395 695.5373697 694.8572543 697.2666341 17 17 0 2279517.304 2009638.933 1339351.176 2093244.94 2001803.73 1696301.195 2217549.602 2133731.176 1026483.546 923678.4731 935792.2934 380655.0641 327296.6193 326054.9194 157777.4846 150327.4922 162544.6613 3520.133789 0 0 0 0 0 658.2385159 0 0 NA NA NA NA NA +VAR_2615 660.4883778 660.4880997 660.4887121 663.7379184 663.2157769 664.0937917 15 9 6 257595.232 380465.5165 418042.4959 301385.5371 260671.7689 282037.3046 279695.7448 361270.8548 217113.9386 242964.303 241087.1738 206685.919 205184.0881 225174.9562 189432.5014 181075.3661 167604.8987 162963.1106 143420.029 109803.6808 91736.97268 76847.42245 128587.5925 660.4883778 0 0 NA NA NA NA NA +VAR_2627 676.6694308 676.6693747 676.6700395 373.7647906 373.46034 374.0737464 9 9 0 261397.2678 227549.0837 155763.7542 211366.2798 187062.1175 256933.4927 130371.4001 195791.974 61100.83451 97684.15878 100245.8809 44052.03514 40143.99534 40164.7549 4828.397108 28469.98232 16629.83972 0 0 0 0 0 0 676.6694308 0 0 NA NA NA NA NA +VAR_2628 677.0039084 677.0037219 677.0041374 373.8493076 373.7245255 374.0737464 9 9 0 304925.8754 256295.0675 180753.8336 234535.3856 273648.9708 230733.4659 212010.1276 250726.9996 106430.1614 96451.3393 108618.7263 60382.87429 55912.0112 46987.1745 7651.282831 13817.48115 25745.43741 0 0 0 0 0 0 677.0039084 0 0 NA NA NA NA NA +VAR_2629 678.295548 678.2953452 678.2960196 663.7463542 663.3854119 664.3349619 17 17 0 4611096.091 4021893.609 3515233.015 3711029.844 3859429.911 4004170.363 3811376.1 3416962.134 1776300.897 1893752.077 1803161.668 566544.9897 530791.5066 555361.5865 138810.9214 153496.246 127665.5457 2561.96959 0 0 0 0 0 678.295548 0 0 NA NA NA NA NA +VAR_2630 678.4776107 678.4771755 678.4782538 712.1048481 711.7092278 712.8124375 22 16 6 525945.5297 380392.1524 458802.075 398249.1937 405404.5504 374542.1898 465302.0099 388025.0641 311753.6596 288872.4296 348618.9457 257417.2309 254606.7792 231012.1667 249896.113 259060.1874 211448.4674 258408.9458 273717.2281 279393.5697 229657.6389 221437.613 279053.0062 678.4776107 0 0 NA NA NA NA NA +VAR_2632 679.2988442 679.2986293 679.3000323 663.7780561 663.1279001 664.1330543 14 14 0 1301877.177 1038896.87 838973.1856 1045057.224 1027668.878 1008849.953 1072805.185 1005423.875 494746.0493 485195.5835 444047.1159 163878.5698 145194.3287 153703.7534 36165.70804 46562.55892 40414.72879 0 0 0 0 0 0 679.2988442 0 0 NA NA NA NA NA +VAR_2634 680.3111795 680.3109588 680.3121138 711.3254631 710.9341298 711.7372731 17 17 0 4907543.844 4031856.212 2995262.473 3950235.137 3927722.626 3838041.208 3901473.037 3741202.416 1456558.424 1507709.008 1526367.514 459973.0829 500152.1551 488272.6227 121672.9257 120199.6915 115138.7313 0 0 0 0 0 0 680.3111795 0 0 NA NA NA NA NA +VAR_2635 681.3144025 681.3141454 681.3146963 711.3608261 710.9341298 712.1737241 14 14 0 1435161.691 1149581.586 951543.2892 1078411.012 1190066.525 1060760.437 1138465.165 995702.1017 412275.742 384788.8303 466772.1999 120198.5852 153004.5221 117723.3063 29660.44329 13841.66378 32380.35309 0 0 0 3152.820598 0 2989.459567 681.3144025 0 0 NA NA NA NA NA +VAR_2636 681.851629 681.8511354 681.8519258 371.6058097 371.0245884 371.8721928 10 10 0 198352.5386 143538.1855 105835.0984 160073.1873 155935.0114 163140.3094 147120.4796 132092.7144 80486.87166 71984.03748 54165.8208 27456.97221 25976.02374 32012.37227 5131.557938 3261.213929 6884.979639 0 0 0 1699.766255 0 0 681.851629 0 0 NA NA NA NA NA +VAR_2637 682.1024943 682.1020398 682.1028105 371.6478774 371.0245884 372.1183033 11 11 0 261244.8749 230413.5469 177233.8092 233293.6882 195383.8535 207421.4124 211903.3374 217897.5402 99518.72842 122658.4826 120656.7801 50610.24593 50131.62873 51230.25199 26723.07992 28127.21776 19305.36872 0 0 1393.109616 1766.02514 1673.229957 0 682.1024943 0 0 NA NA NA NA NA +VAR_2638 682.2383615 682.2381744 682.2387083 663.7696102 663.3085666 664.3252382 13 13 0 1792554.227 1209199.457 1151106.957 1381269.599 1289787.135 1229589.905 1262676.536 1349528.031 787436.862 705182.7641 634000.2579 259547.2625 265372.477 234558.684 73652.88985 68313.4183 54480.36583 0 0 0 0 0 3049.813713 682.2383615 0 0 NA NA NA NA NA +VAR_2639 682.32675 682.3265815 682.3271101 788.1070046 787.2993652 789.869891 14 14 0 2468599.192 1757934.649 993165.6657 1580470.357 1533882.971 1368035.486 1525117.069 1775320.2 565429.3023 511819.3996 478612.549 260327.2685 237194.2203 194764.7261 90966.13893 76138.49321 59741.57789 0 0 0 0 0 2520.792698 682.32675 0 0 NA NA NA NA NA +VAR_2640 682.3530307 682.3527151 682.3536904 371.5729539 370.9850458 371.8721928 9 9 0 210241.8772 195790.3124 132785.2299 198209.1064 175625.239 158691.4535 176575.0121 159774.9849 100531.1025 70429.10601 87861.36841 27228.50471 31918.76578 42377.93231 16135.74619 14504.20635 15873.26183 0 0 1350.542571 0 2002.318254 1933.38122 682.3530307 4.4 682.356 AYPGKF NA NA NA NA +VAR_2641 683.3301515 683.3299333 683.3303219 787.6368748 785.4818264 788.4390859 9 9 0 769379.2383 509959.0568 275283.3679 514326.1987 435174.342 375343.8145 371747.297 433179.8901 116085.0448 102845.9083 104064.7053 32579.80182 47582.81155 34601.7216 10246.78323 14201.24229 16743.02672 0 0 0 0 0 0 683.3301515 0 0 NA NA NA NA NA +VAR_2645 684.2540269 684.2538819 684.255212 711.2647105 710.9896062 711.8062006 13 13 0 861967.6782 647716.3742 502668.5182 607618.7807 546284.2903 557286.658 704983.1609 643757.6775 301355.3748 300423.6888 261975.2959 88240.40639 83168.70374 105494.9397 13503.05216 69097.95651 3831.213604 8242.004784 2939.651708 0 0 0 0 684.2540269 0 684.254 "Akt1/2 kinase inhibitor" NA NA NA NA +VAR_2646 685.0855194 685.0852516 685.0867731 476.9991575 476.6743085 477.5730089 11 11 0 184915.014 162657.5534 154839.0375 136256.0367 153276.9578 144776.791 151996.0927 158028.2787 82745.7091 62449.61893 65332.8689 37560.9022 40802.85753 23314.56706 8294.094071 14003.45401 2188.529975 1638.472879 0 0 0 0 0 685.0855194 0 0 NA NA NA NA NA +VAR_2647 685.1016399 685.1014318 685.1018757 387.525705 386.7286329 388.0004074 9 9 0 68956.06682 114435.5405 241926.2972 125608.3598 144026.936 124898.8657 112103.1955 150017.8229 30390.40981 35308.86309 37835.4357 9678.115274 6089.802021 12436.44548 8788.455444 4531.186454 0 0 0 0 0 0 0 685.1016399 0 0 NA NA NA NA NA +VAR_2649 688.2332583 688.2328313 688.2335284 695.9730065 694.8572543 698.3396801 14 14 0 887473.347 836769.0169 685495.8448 890279.4549 838808.1515 1111863.915 1050682.191 996448.8693 532500.8361 610357.7978 581292.1756 176910.5082 204306.8838 162936.6036 74167.10164 75141.59786 64590.08355 3311.298156 0 0 0 0 0 688.2332583 0 0 NA NA NA NA NA +VAR_2652 689.5229097 689.5225337 689.5232395 732.6162432 720.8585205 732.9543644 21 17 4 419757.4616 354491.5022 462899.3945 284192.5425 342209.7652 368481.0449 348526.8958 423482.5922 271033.4992 403426.958 316502.2847 339941.6713 185823.6474 200000.5094 185384.355 228500.2918 183278.6286 410260.6586 179589.3443 315377.8018 184605.4135 192148.5938 195588.8674 689.5229097 0 689.523 "C14:1-OH Sphingomyelin" NA NA NA NA +VAR_2655 695.3690702 695.36826 695.3693888 356.2818053 356.1352062 356.9294108 9 9 0 182177.9088 132806.5273 98882.45061 101717.2544 132585.6359 102616.5962 119885.4225 121091.0987 51589.66066 63055.32715 75643.0427 26150.08094 21706.66014 26328.70139 7815.274023 4352.635025 5201.154711 0 0 0 0 0 0 695.3690702 0 0 NA NA NA NA NA +VAR_2657 696.4364861 696.4363467 696.4367753 361.3327079 361.0550956 361.6746522 17 13 4 204193.4596 177086.3126 187278.3361 200565.7194 211555.448 177138.0258 188682.5198 195624.5154 136224.7098 151543.8491 151209.5789 130809.7002 130223.2217 110387.196 124511.2724 107190.4756 110824.3698 94070.52644 111701.9755 115228.6087 95067.84789 96667.84371 106457.7053 696.4364861 0 0 NA NA NA NA NA +VAR_2661 702.2955383 702.2952139 702.2957649 660.7911874 660.3983271 661.0801485 9 9 0 1172296.506 907658.124 575391.2533 696589.3998 761081.5528 666297.4571 631680.9179 813379.5299 294724.3126 280581.2082 302424.9066 83358.06773 72058.30097 85479.97182 17689.71408 13332.50717 23675.3879 0 0 0 0 0 0 702.2955383 0 0 NA NA NA NA NA +VAR_2667 703.9565421 703.9561772 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712.2329232 712.233659 663.7696102 663.0589691 664.3252382 13 13 0 944735.523 630221.1033 638779.5384 703715.2901 577986.8139 634101.8785 629885.3268 670296.203 303619.5477 310878.3132 287859.0959 121448.0876 130601.9895 105944.9749 38530.64411 17465.81696 15171.21004 0 0 3508.365189 2556.822148 0 0 712.2332695 2.8 712.235 Fura-2-am NA NA NA NA +VAR_2674 714.2489777 714.24855 714.2498767 711.2071343 710.1883878 711.8062006 9 9 0 474828.7707 471072.1947 284170.6626 306105.7304 309482.0409 295439.3512 348044.8693 347665.0535 182884.2664 143134.8966 91373.36099 37430.2082 24191.82015 39586.37042 6842.530012 0 13848.83962 0 0 0 0 0 0 714.2489777 0 0 NA NA NA NA NA +VAR_2675 714.3603707 714.3596594 714.3608923 356.4584063 355.5843255 357.3602087 9 9 0 224946.8754 254284.5853 245949.0968 184601.3162 191724.7894 185349.1786 191012.7529 193830.9983 98553.53232 92992.71842 87735.94291 33129.778 46572.0407 35714.50758 33187.62455 26390.46791 24539.57516 1817.84431 0 0 3241.383322 0 0 714.3603707 0 0 NA NA NA NA NA +VAR_2676 714.5272533 714.5263811 714.5274839 357.1476599 355.5843255 358.2476202 12 12 0 260040.4008 300644.99 267491.2627 246973.4646 259099.0897 240449.3687 206452.3268 257778.9784 117920.289 149025.6582 131981.8194 69334.92147 68282.90356 58091.77556 19566.81709 30540.58782 22436.19967 4859.192333 0 2169.782565 2261.963073 2081.548178 1339.152074 714.5272533 0 0 NA NA NA NA NA +VAR_2677 714.6941831 714.693113 714.6947653 357.4187603 356.0356299 358.1065253 14 14 0 238809.9911 252311.4579 285402.9982 174287.63 220473.9401 232234.9092 289338.2336 248960.669 107203.8792 134743.0176 103350.3464 54051.891 67949.42168 73488.54839 22694.23744 33953.43468 29349.04443 1364.556915 2242.962214 1358.331506 2882.676143 3855.819674 0 714.6941831 0 0 NA NA NA NA NA +VAR_2678 715.3862557 715.3861974 715.38672 330.3294263 329.4592998 330.5218091 15 15 0 666928.6151 858426.4614 242345.5808 588306.2358 596805.9767 555364.758 597405.6653 558661.4141 303629.8806 255396.0426 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638539.4023 510643.7088 512228.6843 438588.7456 316863.8726 244634.3508 310276.8669 129944.6641 112305.8039 96189.66502 25028.18041 22515.01361 17548.8894 0 0 3335.335025 0 0 0 750.2257317 5.3 750.222 76674-42-5 NA NA NA NA +VAR_2713 750.3141426 750.3139362 750.3146084 787.8991441 786.7812555 789.869891 13 13 0 1585337.231 1231349.566 681170.6619 1035100.224 952752.4762 905743.9206 1013928.893 1115069.204 363987.9794 326828.1615 304010.1404 127012.6401 164229.4943 104636.8525 46064.91507 45677.75642 50820.35111 2079.939626 2176.350804 0 0 5482.349819 0 750.3141426 0 0 NA NA NA NA NA +VAR_2714 753.0728203 753.0725427 753.0741151 476.9635473 476.7521099 477.5730089 10 10 0 147684.7562 114893.7232 90681.24534 107700.4507 112825.408 84006.15806 98149.2839 92862.80505 52684.10231 43528.31857 58504.92465 24406.80862 15545.10384 20978.01914 5367.543205 4474.994735 6884.405278 0 0 0 0 0 0 753.0728203 0 0 NA NA NA NA NA +VAR_2715 757.7139079 757.713624 757.7145018 356.3674624 356.0719062 357.1421576 14 14 0 677416.9462 545539.5094 454057.8733 570132.6253 572161.1076 573072.8936 582187.2004 626017.3242 285804.5747 294304.2999 241052.0762 106888.1562 113207.4996 118507.7434 67833.86861 66062.73176 57910.46052 1482.154674 0 1353.58815 1734.945868 0 0 757.7139079 0 0 NA NA NA NA NA +VAR_2716 757.894617 757.8941806 757.8956373 366.1159834 365.6209603 366.6180173 12 12 0 222124.7629 239888.5722 167585.1874 183293.1115 226651.7709 178051.2628 248472.2748 223996.8284 85007.96123 97552.01231 93872.30535 53845.70465 58054.45889 44001.65333 9671.920653 22994.35859 17327.09031 0 0 0 2673.002171 0 2925.516509 757.894617 0 0 NA NA NA NA NA +VAR_2717 758.048156 758.0479208 758.0485977 356.4539676 356.0719062 356.8134506 16 16 0 838180.3169 720927.8778 590338.2314 699402.8543 757050.5563 726829.8265 703476.6725 681312.0297 307402.2071 324609.8689 369407.2826 153372.3399 149587.0988 144165.872 83678.37853 63746.76157 63465.116 3751.198593 0 0 0 0 1667.142707 758.048156 0 0 NA NA NA NA 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2879.175179 0 1429.769915 1190.344061 0 0 758.7168051 0 0 NA NA NA NA NA +VAR_2724 776.5717892 776.5713505 776.5722334 728.2900752 728.0651554 728.5501102 13 11 2 312848.2084 237718.3941 455638.3283 321067.0105 303026.8819 356352.1125 354090.5231 383665.0801 181104.2778 252477.3613 244610.2881 136512.7079 196107.3512 123036.6541 166749.9608 183323.6258 201808.5524 182449.9969 158468.8535 121060.1496 179306.775 142721.3168 161867.1743 776.5717892 0 0 NA NA NA NA NA +VAR_2725 777.6928132 777.6922669 777.6931039 492.2977662 492.0800261 492.7208597 11 11 0 293154.5703 249353.6514 221583.6675 205520.8949 205369.8267 231821.7613 220536.7477 206741.4078 92853.18956 105449.8393 102584.3435 44423.16358 35028.17928 37003.36424 10488.64409 8080.06604 16744.83143 1924.351123 0 0 0 1963.984915 0 777.6928132 1.3 777.694 L-thyroxine NA NA NA NA +VAR_2726 780.4443266 780.4438237 780.4445383 47.43862364 47.08506903 47.70300973 16 16 0 3188235.946 3115596.667 2874045.88 2902885.346 3354232.506 2887304.506 3380886.363 3009977.663 1915108.324 2127810.664 2229289.082 1166014.043 1219691.429 1188861.409 749323.4281 695736.6206 776702.4833 0 0 0 0 0 0 780.4443266 0 780.444 CyCam NA NA NA NA +VAR_2727 782.4413534 782.4409968 782.4415456 47.43862364 47.08506903 47.70300973 16 16 0 4380111.549 3893297.903 3092255.263 3993970.447 3944769.333 3750544.662 3759305.803 3607733.014 2345639.993 2828342.856 2483349.789 1420107.393 1497666.355 1582691.966 838235.8323 945634.6576 947240.5654 0 0 0 0 0 0 782.4413534 0 0 NA NA NA NA NA +VAR_2728 784.4384265 784.4380877 784.4387587 47.43862364 47.08506903 47.70300973 16 16 0 3066942.38 3084920.179 2394152.034 3021127.582 3105053.509 2854388.158 2922512.043 2723910.659 2110961.935 2184410.371 2004428.355 1122603.985 1182859.127 1152929.876 682768.5136 684690.2834 742827.4237 0 0 1280.031599 0 0 0 784.4384265 0 0 NA NA NA NA NA +VAR_2729 786.4354241 786.4349569 786.4356277 47.59558129 47.08506903 47.70300973 10 10 0 1803701.442 1665860.679 1303472.808 1575835.972 1656119.521 1741977.772 1607971.181 1602267.83 1015020.525 1180821.913 1089607.864 717331.8012 631085.6387 631810.1395 310284.8544 359818.5326 400967.5083 1792.861946 0 0 0 0 0 786.4354241 0 786.435 "Larazotide acetate" NA NA NA NA +VAR_2732 790.2703423 790.2701496 790.2710019 695.570202 694.9013241 697.2666341 17 17 0 3962321.817 3305547.856 2113641.962 3009661.527 3333046.09 2903630.711 2912431.215 2409324.653 1375654.066 1289932.643 1531938.324 563440.4757 461353.8041 472099.367 171483.3011 182387.0026 179983.2847 6441.036128 0 3772.417195 3440.77204 8059.499337 2628.950866 790.2703423 0 0 NA NA NA NA NA +VAR_2735 791.2738047 791.2733095 791.2751087 695.570202 694.8353921 698.8762109 9 9 0 710923.2627 883529.105 394102.2962 739051.367 812608.4202 625006.1236 650030.8135 748103.2139 393272.7263 461465.5001 432636.2189 124371.8874 130026.1214 132242.6371 67077.2528 50817.03211 24935.82448 3176.968699 0 4377.568269 0 0 0 791.2738047 0 0 NA NA NA NA NA +VAR_2737 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553266.2591 600302.3616 521071.2265 190011.5927 212750.2925 188312.2893 54634.72045 62610.63775 48391.79299 0 2936.572805 0 0 0 0 814.2704823 0 0 NA NA NA NA NA +VAR_2751 816.2859923 816.2851794 816.2863091 711.2359224 710.8599771 711.8062006 14 14 0 2091325.688 1491544.457 1078562.867 1371764.141 1481260.179 1334454.453 1370276.976 1365992.459 518994.2947 589738.7923 604248.739 175993.7771 184404.4242 160986.4337 36044.06402 38936.30914 40792.4875 0 0 0 0 3835.075283 0 816.2859923 0 0 NA NA NA NA NA +VAR_2752 817.2893297 817.2889882 817.2898088 711.2359224 710.4808366 711.8071155 10 10 0 552232.0075 407891.0995 355302.2768 373060.7512 442816.8122 384341.0936 438300.0685 483916.4333 153894.5855 181750.216 159439.8385 34059.06448 33100.35213 28635.1955 3770.81747 4432.698117 8020.206444 0 0 0 0 0 0 817.2893297 0 0 NA NA NA NA NA +VAR_2753 818.3016212 818.3015002 818.3018371 787.8435445 786.7812555 788.9770846 11 11 0 824424.8027 637337.16 394124.6995 603146.2423 511792.804 486552.1918 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800967.1233 706104.9715 692510.6581 394998.0648 364221.3157 308014.6614 159108.3691 162561.956 145884.2813 80680.47652 57095.58421 72319.0817 6113.733376 3085.991655 0 1402.704632 0 0 989.4949009 0 989.49 cobinamide NA NA NA NA +VAR_2814 989.7454641 989.7450768 989.7461973 371.2555426 370.5528292 371.5653288 15 15 0 904873.5242 964332.226 952588.354 788882.1914 827149.7335 856540.9553 830209.9552 899930.3871 405259.9024 406629.0868 383240.7596 213597.5225 210659.3845 164092.517 111514.2441 79593.05162 82300.33485 3135.919951 3519.228032 1466.425231 3323.421375 6589.822066 0 989.7454641 0 0 NA NA NA NA NA +VAR_2815 989.9961646 989.9954301 989.9968333 371.1136102 370.7265387 371.510767 15 15 0 718764.2654 722510.2811 692950.3413 626753.4167 715640.5431 736158.6169 583519.7002 789019.0318 322367.686 352349.6888 270588.3147 153690.1951 145442.4524 153721.7619 76955.76065 68970.20416 81975.22764 0 0 0 5595.05365 8106.508476 0 989.9961646 0 0 NA NA NA NA NA +VAR_2816 990.2464519 990.2459376 990.2472302 371.0627498 370.7553307 371.4799471 14 14 0 322643.3983 493215.7229 429845.175 395700.6304 423558.6314 392968.201 392626.923 464525.6995 209719.8059 222192.5131 179520.1074 78466.50896 75145.08352 116583.6012 47747.64225 51925.7359 42684.49312 3193.365098 1519.248113 3122.284596 1881.056699 3104.407933 3806.148972 990.2464519 0 0 NA NA NA NA NA +VAR_2817 990.4971556 990.4960908 990.4976461 371.1009111 370.7088476 371.4799471 11 11 0 164954.1365 236881.2625 229566.0619 236340.348 201386.5049 244091.3119 273925.0803 204329.5715 83562.84154 117837.3871 113614.0887 45468.17091 55239.39625 44595.24125 26215.49652 22138.94678 19290.71004 1955.092999 0 1783.30442 0 0 1892.30349 990.4971556 0 0 NA NA NA NA NA +VAR_2818 991.6705315 991.6703147 991.6707488 695.0332593 694.5610664 695.4304354 11 11 0 25922489.33 16890368.11 5174136.429 13223662.18 13152819.92 12934836.33 11179107.81 12318832.65 973914.8486 879046.5838 975207.5282 72295.14426 37958.01191 76382.06004 7860.27851 3422.239818 5235.506347 0 0 6735.175126 0 0 3283.624974 991.6705315 0 0 NA NA NA NA NA +VAR_2819 992.6739044 992.6737157 992.6742844 694.9578343 694.5610664 695.4304354 9 9 0 13516965.74 8209005.944 2949280.965 6475667.712 6705229.116 7266322.785 6017800.782 6243860.509 615452.0282 486629.5363 463989.7474 13039.17656 0 44264.44146 0 0 7608.460962 2831.090962 0 0 0 3701.04961 0 992.6739044 0 0 NA NA NA NA NA +VAR_2820 993.4937177 993.4928892 993.4956013 364.7067738 364.3894771 365.0733957 13 13 0 510982.3298 228126.3103 203594.5907 297275.3375 292642.6785 233863.2954 295502.4059 305858.9464 135778.1454 152291.2286 114704.6454 47112.74102 61873.9474 64917.43989 30277.58797 36798.08245 20052.61343 7143.54338 2211.926334 1305.536726 0 3625.549116 0 993.4937177 0 0 NA NA NA NA NA +VAR_2821 993.7446424 993.7417483 993.7450234 364.6998031 364.0795891 365.4336248 12 12 0 715127.4179 251895.2657 279556.3542 421326.9865 349409.4406 314948.1883 348566.254 291787.2495 132542.5837 156510.1265 128416.469 58369.25556 75351.61333 86965.14959 25050.3229 42709.04831 33683.90168 3967.921557 1501.662892 3710.538461 1703.068072 0 1447.26367 993.7446424 0 0 NA NA NA NA NA +VAR_2822 993.9955766 993.9948607 993.9964713 364.579765 364.0795891 365.0718709 12 12 0 501296.8094 235345.1726 208009.99 308668.8536 286338.7456 252054.4846 305878.3389 304133.7233 128863.4143 148186.1042 141347.2596 41133.37429 67106.72975 42654.16116 25952.81506 22684.22875 32067.46108 1575.177908 0 0 1351.210438 2527.691316 0 993.9955766 0 0 NA NA NA NA NA +VAR_2823 994.245866 994.244484 994.2478241 364.6716838 364.1573136 365.5196418 11 11 0 403423.0029 127090.9455 160809.5545 151054.2696 139711.733 217084.1407 223564.4965 192431.8732 65045.56652 85016.34851 88494.29457 31432.84626 41788.89859 44437.69352 25858.48936 17034.69622 19315.70552 3157.8665 1491.734889 1198.440289 0 4254.651047 0 994.245866 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test03.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,865 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax npeaks sample blanc NbPool X.Pool0 X.PoolNon0 Mean_blanc Mean_Other fold_Other_VS_blanc norm.b1 norm.b2 norm.b3 norm.b4 CV.samp CV.pool CV.ind sample_mean sample_sd sample_CV pool_mean pool_sd pool_CV poolCV_over_sampleCV _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +M45T38 M44.9981T0.63 44.9981010714674 44.9976804761414 44.9984569216727 0.634833333333333 0.308666666666667 0.668483333333333 494 450 4 0 0 100 372.125 106302.726872247 285.664029216652 0 0 0 0 0.387595943667356 0.0582029852286417 1 106302.726872247 41202.5057364617 0.387595943667356 106302.726872247 6187.1360419097 0.0582029852286417 0.150164072095122 44.9981010714674 0 44.998 "carbonyl oxide" NA NA NA NA +M45T427 M44.9981T7.12 44.9981024029652 44.9978232239459 44.9985756743207 7.11828333333333 6.87948333333333 7.25576666666667 433 421 1 0 0 100 39.5 5330.86343612335 134.958568003123 1 1 1 1 0.486770821402075 0.0755019920383209 1 5067.71589705261 2466.81622984065 0.486770821402075 5307.8799418585 400.755509110564 0.0755019920383209 0.15510788387202 44.9981024029652 0 44.998 "carbonyl oxide" NA NA NA NA +M45T909 M44.9981T15.14 44.998112256197 44.9974528882205 44.9984883944837 15.1422833333333 14.6795666666667 15.45055 449 425 0 0 0 100 0 5702.70484581498 Inf 1 1 1 1 0.53981872056282 0.0676576374883456 1 5685.11872119033 3068.9335143207 0.53981872056282 5691.48339870913 385.072320560799 0.0676576374883456 0.125333996230818 44.998112256197 0 44.998 "carbonyl oxide" NA NA NA NA +M57T59 M57.0345T0.98 57.034452592233 57.0341895154699 57.0349020897492 0.97715 0.891466666666667 1.0799 356 353 0 2 4 96 0 11698.3942731278 Inf 1 0 0 0 0.870673331712721 0.280007916504815 1 12816.0067554922 11158.5553010572 0.870673331712721 11623.434773665 3254.65375360354 0.280007916504815 0.321599279897554 57.034452592233 0 0 NA NA NA NA NA +M59T39 M59.0137T0.65 59.0137157156687 59.0135105287772 59.0139254556355 0.651733333333333 0.582795008635214 0.702561675301881 405 404 0 0 0 100 0 104954.370044053 Inf 1 1 1 1 0.682371665277953 0.0561292163222426 1 113379.85923403 77367.2033545047 0.682371665277953 104631.322662158 5872.87414378662 0.0561292163222426 0.0822560771180019 59.0137157156687 0 59.014 Dioxetane NA NA NA NA +M59T47 M59.0137T0.79 59.0137129234658 59.0134415820214 59.0139307039268 0.787416666666667 0.737789375508069 0.805966666666667 404 404 0 1 2 98 0 86687.6563876652 Inf 1 1 0 0 0.699295472836914 0.203036202545209 1 94711.9005025219 66231.6032451938 0.699295472836914 86638.2036142797 17590.691857182 0.203036202545209 0.290343939624732 59.0137129234658 0 59.014 Dioxetane NA NA NA NA +M62T62 M61.9882T1.03 61.9882231262141 61.9879375365369 61.9886153953783 1.02705 0.771633333333333 1.24938333333333 572 391 0 0 0 100 0 5964.59471365639 Inf 1 1 1 0 0.772869775235845 0.114595417144577 1 5731.41979586296 4429.64112941088 0.772869775235845 5952.9251522387 682.17794105124 0.114595417144577 0.148272607904233 61.9882231262141 0 61.988 nitrate NA NA NA NA +M71T38 M71.0137T0.64 71.0137007829942 71.0134767633343 71.0139365242841 0.635183333333333 0.565695008635214 0.702561675301881 389 388 0 0 0 100 0 144096.834801762 Inf 1 0 1 1 0.73936154758788 0.0415654336080057 1 135114.575760127 99898.5218356878 0.73936154758788 144256.931636383 5996.1019144267 0.0415654336080057 0.056218008285135 71.0137007829942 0 71.014 beta-propiolactone NA NA NA NA +M71T47 M71.0137T0.79 71.0136946160437 71.0134130011465 71.0138774244458 0.787325 0.737789375508069 0.8048 402 402 0 0 0 100 0 123655.279735683 Inf 1 1 1 1 0.614164506961179 0.104164502024361 1 135047.510129742 82941.3874751677 0.614164506961179 123151.266583372 12827.9903573262 0.104164502024361 0.16960358477854 71.0136946160437 0 71.014 beta-propiolactone NA NA NA NA +M73T39_1 M72.993T0.65_1 72.9929608377945 72.9927151517205 72.9931748552354 0.65205 0.600992266564898 0.686216666666667 384 384 0 0 0 100 0 50145.6762114537 Inf 1 1 1 1 0.726276789629905 0.0644944572675302 1 57268.1956793923 41592.5613059263 0.726276789629905 49945.0299773723 3221.17760160115 0.0644944572675302 0.0888014847622972 72.9929608377945 0 72.993 glyoxylate NA NA NA NA +M73T39_2 M73.0294T0.65_2 73.0293713662007 73.0289910961247 73.0296523320653 0.65195 0.582795008635214 0.686283333333333 337 337 0 2 4 96 0 7325.29074889868 Inf 1 0 1 0 0.847355093928899 0.232732611169122 1 7300.78549189153 6186.35777623649 0.847355093928899 7323.38940024584 1704.39153772749 0.232732611169122 0.274657711786472 73.0293713662007 0 0 NA NA NA NA NA +M74T38 M74.0246T0.63 74.0246025925501 74.0242920142509 74.0248185799775 0.633733333333333 0.548578341968547 0.668833333333333 285 284 0 3 6 94 0 6891.77753303965 Inf 0 0 0 0 1.57395772623963 0.298649782864237 1 6891.77753303965 10847.3664956525 1.57395772623963 6891.77753303965 2058.22786379092 0.298649782864237 0.189744475271102 74.0246025925501 0 0 NA NA NA NA NA +M75T40 M75.0086T0.67 75.0086106690331 75.0083544778621 75.008825042016 0.667366666666667 0.582795008635214 0.805983333333333 444 441 0 0 0 100 0 576383.577092511 Inf 0 1 0 0 0.730355780018836 0.0740754805598535 1 603608.187257069 440848.728429893 0.730355780018836 576072.10325935 42672.8178860619 0.0740754805598535 0.101423830120086 75.0086106690331 0 0 NA NA NA NA NA +M79T51 M78.9187T0.86 78.9187053591132 78.9183587905889 78.9189906456692 0.857283333333333 0.703283333333333 0.942933333333333 441 408 0 0 0 100 0 3257.0704845815 Inf 1 0 1 0 0.702762773040126 0.0782779674946176 1 3331.91859964959 2341.54835463372 0.702762773040126 3246.8984923715 254.160614644179 0.0782779674946176 0.111386047322897 78.9187053591132 0 78.919 "HYDROBROMIC ACID" NA NA NA NA +M79T44 M78.9589T0.74 78.9589162539509 78.958658059076 78.9592059649114 0.736333333333333 0.532558933231565 0.874333333333333 511 453 0 0 0 100 0 873586.887665198 Inf 0 0 0 0 0.415729927628134 0.0886754236366915 1 873586.887665198 363176.21358594 0.415729927628134 873586.887665198 77465.6873471703 0.0886754236366915 0.213300553420851 78.9589162539509 0 78.959 3'-phosphate NA NA NA NA +M80T817 M79.9573T13.62 79.9572959941509 79.9565981559525 79.9575533991381 13.6200333333333 13.17385 13.7905166666667 475 449 0 0 0 100 0 14622.1101321586 Inf 1 1 0 0 0.685650554652289 0.054266799917554 1 15095.4756991319 10350.22128585 0.685650554652289 14627.5464051183 793.790134051292 0.054266799917554 0.0791464391727562 79.9572959941509 0 79.957 sulfite NA NA NA NA +M80T78 M79.9572T1.3 79.9572310694573 79.9569850046981 79.9574617009428 1.30048333333333 1.11356666666667 1.47308333333333 547 450 0 0 0 100 0 31620.9140969163 Inf 1 0 0 0 0.425702882921209 0.079479518961422 1 31081.9971266684 13231.6957837715 0.425702882921209 31612.6716158092 2512.55993310992 0.079479518961422 0.186701857445801 79.9572310694573 0 79.957 sulfite NA NA NA NA +M80T908 M79.9573T15.14 79.9572880455522 79.9564866802331 79.9575985885683 15.1415416666667 14.9874833333333 15.34665 422 414 0 0 0 100 0 34555.3898678414 Inf 1 0 1 0 0.794718073643283 0.0313134038483537 1 34111.6137676144 27109.1159822622 0.794718073643283 34517.571674313 1080.86266170226 0.0313134038483537 0.0394019022428941 79.9572880455522 0 79.957 sulfite NA NA NA NA +M81T51 M80.9167T0.86 80.9166655796872 80.9162012419823 80.9169779985661 0.857333333333333 0.703283333333333 1.12978333333333 455 418 0 0 0 100 0 3522.29074889868 Inf 0 0 0 0 0.808490445727329 0.0665747407877885 1 3522.29074889868 2847.73841755834 0.808490445727329 3522.29074889868 234.495593587155 0.0665747407877885 0.0823444991089498 80.9166655796872 0 0 NA NA NA NA NA +M81T818 M80.9651T13.64 80.9651104476057 80.964302355373 80.9655283333292 13.637225 13.2948166666667 13.7583333333333 572 448 0 0 0 100 0 10738.9603524229 Inf 1 1 0 0 0.691993662062837 0.0534216462952799 1 10987.5570262524 7603.31982372063 0.691993662062837 10716.3341308416 572.484211519858 0.0534216462952799 0.0771996178924959 80.9651104476057 0 80.965 "Sulfurous acid" NA NA NA NA +M81T909 M80.9651T15.14 80.9651013882625 80.9642228343245 80.9654565421367 15.1421166666667 14.8836333333333 15.6884333333333 483 436 0 0 0 100 0 12698.6960352423 Inf 0 0 0 0 0.904559214532039 0.0593796110208921 1 12698.6960352423 11486.7225112199 0.904559214532039 12698.6960352423 754.043631045233 0.0593796110208921 0.0656448025369034 80.9651013882625 0 80.965 "Sulfurous acid" NA NA NA NA +M82T909 M81.9531T15.14 81.9530797119079 81.9522463835891 81.9540387642946 15.1419916666667 14.71515 15.5690833333333 428 372 0 0 0 100 0 2122.97797356828 Inf 0 0 0 0 1.08481611318165 0.10721371332011 1 2122.97797356828 2303.04071365659 1.08481611318165 2122.97797356828 227.612351843057 0.10721371332011 0.0988312323326978 81.9530797119079 0 0 NA NA NA NA NA +M83T41 M83.0137T0.69 83.0136891059481 83.0130840738221 83.0141567827827 0.686241666666667 0.582795008635214 1.06151666666667 778 416 0 0 0 100 0 14193.2841409692 Inf 1 1 1 1 0.627030104383415 0.0597883612264928 1 14133.6968439085 8862.25340735951 0.627030104383415 14218.5338654831 850.102838860626 0.0597883612264928 0.095351659846197 83.0136891059481 0 83.014 Diketene NA NA NA NA +M85T158 M85.0294T2.64 85.0294297586598 85.0291655410771 85.0296897804081 2.63651666666667 2.48255 2.73966666666667 510 446 0 0 0 100 0 8624.92290748899 Inf 0 0 0 0 0.741051862904306 0.0802350137925865 1 8624.92290748899 6391.51518800074 0.741051862904306 8624.92290748899 692.020808442374 0.0802350137925865 0.108271792851491 85.0294297586598 0 0 NA NA NA NA NA +M85T59 M85.0294T0.98 85.0293725062826 85.029049217791 85.0295724508788 0.9773 0.924978341968547 1.1639 444 440 0 0 0 100 0 74927.8105726872 Inf 0 0 0 0 0.693641533040382 0.0519638050590214 1 74927.8105726872 51973.0413929981 0.693641533040382 74927.8105726872 3893.5341420984 0.0519638050590214 0.0749144948562303 85.0293725062826 0 85.029 3-butenoate NA NA NA NA +M87T46 M87.0086T0.77 87.0086460018205 87.008339703507 87.0088291961401 0.7717 0.720672708841402 0.78915 436 436 0 0 0 100 0 198387.200440529 Inf 1 1 1 1 0.467880117606814 0.0796769057477157 1 221995.035832009 103867.063473209 0.467880117606814 197707.286318822 15752.7048176614 0.0796769057477157 0.170293420791761 87.0086460018205 0 87.009 "Pyruvic acid" NA NA NA NA +M87T59 M87.0087T0.98 87.0086526449711 87.0083649697285 87.0088213312854 0.9774 0.924978341968547 1.01155 439 439 0 1 2 98 0 142444.574889868 Inf 0 1 0 0 0.663099544702005 0.150122229785855 1 149198.737090771 98933.6146350042 0.663099544702005 142411.303094532 21379.1023672603 0.150122229785855 0.226394710998209 87.0086526449711 0 87.009 "Pyruvic acid" NA NA NA NA +M89T38 M89.0243T0.63 89.0243383657739 89.0237276870714 89.0245961859654 0.633733333333333 0.36 0.736778341968547 454 451 0 0 0 100 0 46416.9757709251 Inf 1 0 1 1 0.559373249327558 0.0254594428911648 1 45160.1920849566 25261.4033868189 0.559373249327558 46400.4310949637 1181.32912558766 0.0254594428911648 0.0455142302957292 89.0243383657739 0 89.024 lactate NA NA NA NA +M92T818 M92.0505T13.64 92.0505198760292 92.0496116434518 92.0508668787836 13.6362583333333 13.34615 14.0129666666667 510 428 0 1 2 98 0 2250.28414096916 Inf 1 1 1 1 0.553732380555647 0.180964120287878 1 2376.03627713418 1315.68822402409 0.553732380555647 2257.80608298186 408.581891587432 0.180964120287878 0.326807906928412 92.0505198760292 0 0 NA NA NA NA NA +M93T53 M92.9279T0.89 92.9279108951961 92.927558939871 92.9282013388827 0.891466666666667 0.635192266564898 1.04541666666667 583 436 0 0 0 100 0 8956.45594713656 Inf 0 0 0 0 0.48911564158861 0.0745719254275234 1 8956.45594713656 4380.74269694382 0.48911564158861 8956.45594713656 667.900164984766 0.0745719254275234 0.152462769714989 92.9279108951961 0 0 NA NA NA NA NA +M93T532 M93.0345T8.86 93.0345323486836 93.0338485811803 93.0352761379615 8.86358333333333 8.759 9.08728333333333 439 434 0 0 0 100 0 10739.2973568282 Inf 0 0 0 0 1.00714158312013 0.0691784295301725 1 10739.2973568282 10815.9929415538 1.00714158312013 10739.2973568282 742.927725402907 0.0691784295301725 0.0686878892596781 93.0345323486836 0 0 NA NA NA NA NA +M93T683 M93.0345T11.38 93.0345445892518 93.0336514901824 93.0348567234292 11.3764166666667 11.2237833333333 11.60145 486 448 0 0 0 100 0 101858.429515419 Inf 0 0 0 0 0.900037219146081 0.0588582909919577 1 101858.429515419 91676.3776476443 0.900037219146081 101858.429515419 5995.21308440232 0.0588582909919577 0.065395396701261 93.0345445892518 0 93.035 phenol NA NA NA NA +M93T344 M93.0345T5.73 93.0345350324757 93.0337015348201 93.0352434651688 5.7331 5.51053333333333 6.02388333333333 443 438 0 0 0 100 0 15917.4933920705 Inf 0 0 0 0 0.781661251293797 0.0706696808018902 1 15917.4933920705 12442.0878023066 0.781661251293797 15917.4933920705 1124.88417718382 0.0706696808018902 0.090409599663433 93.0345350324757 0 93.035 phenol NA NA NA NA +M93T248 M93.0345T4.14 93.0345395431159 93.0338478467773 93.0353146798322 4.14136666666667 3.76571666666667 4.4507 359 323 0 2 4 96 0 2075.7731277533 Inf 0 0 0 0 1.15060623139311 0.256040386218122 1 2075.7731277533 2388.39749575132 1.15060623139311 2075.7731277533 531.481753331156 0.256040386218122 0.222526507533441 93.0345395431159 0 93.035 phenol NA NA NA NA +M93T378 M93.0345T6.3 93.0345431859462 93.0341562934277 93.035294749241 6.29758333333333 6.19486666666667 6.38321666666667 286 286 0 1 2 98 0 4137.83039647577 Inf 0 1 1 0 1.05539010829955 0.167895508809624 1 4027.04794124175 4250.1065628346 1.05539010829955 4123.44611871134 692.308084150111 0.167895508809624 0.159083837804903 93.0345431859462 0 93.035 phenol NA NA NA NA +M94T683 M94.0379T11.38 94.0379172370326 94.0364722924149 94.0383281228632 11.3775 11.0349666666667 11.9261333333333 527 427 0 0 0 100 0 7089.88546255507 Inf 0 0 0 0 0.918981971186115 0.0926654379517354 1 7089.88546255507 6515.47691786264 0.918981971186115 7089.88546255507 656.987341415307 0.0926654379517354 0.100834881267729 94.0379172370326 0 0 NA NA NA NA NA +M95T54 M94.925T0.89 94.9249599715485 94.9243712018686 94.925194686606 0.891809943877103 0.65195 1.04474500863521 529 415 0 0 0 100 0 6770.58810572687 Inf 0 0 0 0 0.716637872757035 0.0760281793823528 1 6770.58810572687 4852.05985740219 0.716637872757035 6770.58810572687 514.755487026227 0.0760281793823528 0.10609009413619 94.9249599715485 0 94.925 "NICKEL FLUORIDE" NA NA NA NA +M95T55 M94.9807T0.91 94.9807499641041 94.9800432439608 94.9813271355568 0.908583333333333 0.616583333333333 1.26623333333333 662 450 0 0 0 100 0 17034.1497797357 Inf 0 0 0 0 0.642119491133346 0.0544717978732427 1 17034.1497797357 10937.9595884531 0.642119491133346 17034.1497797357 927.880763744303 0.0544717978732427 0.0848312481172305 94.9807499641041 0 94.981 "METHANESULFONIC ACID" NA NA NA NA +M95T655 M95.0138T10.91 95.0138235296212 95.0128347850341 95.0142620215904 10.91495 10.7609 11.1218333333333 444 369 0 3 6 94 0 2439.57709251101 Inf 0 0 0 1 0.955522769822528 0.286958315419122 1 2675.59919244564 2556.59595130058 0.955522769822528 2440.51561935224 700.326250883375 0.286958315419122 0.300315517831584 95.0138235296212 0 95.014 4H-PYRAN-4-ONE NA NA NA NA +M97T508 M96.9601T8.47 96.9600605566796 96.9594831481193 96.9605513043504 8.4704 8.35018333333333 8.70988333333333 375 370 0 0 0 100 0 4573.63656387665 Inf 0 0 0 0 0.67075675481543 0.069355071692201 1 4573.63656387665 3067.7976192911 0.67075675481543 4573.63656387665 317.204891781737 0.069355071692201 0.103398245629722 96.9600605566796 0 96.96 "Hydrogen sulfate" NA NA NA NA +M97T77_1 M96.96T1.29_1 96.9600063916444 96.9597618415465 96.9601897646398 1.28500833333333 1.11383333333333 1.45603333333333 528 448 0 0 0 100 0 2204833.89427313 Inf 1 0 0 1 0.339232951108649 0.0466971667095359 1 2126301.33171641 721311.475704407 0.339232951108649 2203460.71609906 102895.372397591 0.0466971667095359 0.137655161613648 96.9600063916444 0 96.96 "Hydrogen sulfate" NA NA NA NA +M97T38 M97.0294T0.63 97.0294218022774 97.0291869860391 97.0367547464667 0.634916666666667 0.565695008635214 0.840033333333333 343 342 0 2 4 96 0 3342.85682819383 Inf 0 0 1 0 0.895008171717496 0.241005770929899 1 3236.92811872497 2897.07711752099 0.895008171717496 3336.86694774477 804.204191231727 0.241005770929899 0.269277732366862 97.0294218022774 0 0 NA NA NA NA NA +M97T492_2 M97.0658T8.2_2 97.06583923027 97.0653206420884 97.067139535063 8.19626666666667 8.11140604217474 8.45211666666667 419 412 0 0 0 100 0 10334.2422907489 Inf 0 0 0 0 0.883244517550227 0.100571005984686 1 10334.2422907489 9127.66284633966 0.883244517550227 10334.2422907489 1039.3251432701 0.100571005984686 0.113865417770869 97.06583923027 0 97.066 1,4-Epoxycyclohexane NA NA NA NA +M97T527 M97.0658T8.78 97.065839236744 97.0643990202109 97.0666473948305 8.77896666666667 8.58848333333333 9.01638333333333 443 385 0 0 0 100 0 6393.51101321586 Inf 0 0 0 0 0.916164425978676 0.0959239644986436 1 6393.51101321586 5857.50734741125 0.916164425978676 6393.51101321586 613.290923453405 0.0959239644986436 0.104701690852245 97.065839236744 0 97.066 1,4-Epoxycyclohexane NA NA NA NA +M98T78 M97.9596T1.3 97.9596253044044 97.9591813975345 97.9599987123251 1.30233333333333 1.11383333333333 1.69456666666667 660 450 0 0 0 100 0 20372.5947136564 Inf 1 0 0 1 0.323462402810949 0.0542305689953849 1 19601.1786620645 6340.24434795809 0.323462402810949 20359.9724247725 1104.13288932576 0.0542305689953849 0.167656483486523 97.9596253044044 0 0 NA NA NA NA NA +M99T77 M98.9558T1.29 98.9558203687128 98.9556031262383 98.9560651080831 1.2852 1.11356666666667 1.49005 558 450 0 0 0 100 0 117146.515418502 Inf 1 0 1 1 0.331220194326053 0.0414950002730684 1 110319.488616747 36540.0424575896 0.331220194326053 116877.587205514 4849.83551300837 0.0414950002730684 0.125279197898848 98.9558203687128 0 0 NA NA NA NA NA +M99T814 M99.0087T13.57 99.0087325520409 99.0077985276089 99.009096527009 13.5684833333333 13.2247 13.7375166666667 466 436 0 0 0 100 0 6690.01321585903 Inf 0 0 1 0 0.644648581685255 0.131878460743831 1 6930.16636103646 4467.52191548502 0.644648581685255 6686.19956247281 881.765706524994 0.131878460743831 0.204574188931079 99.0087325520409 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +M99T42 M99.0087T0.7 99.0087063033363 99.0084546049313 99.008933137004 0.702166666666667 0.583875599898232 0.908433333333333 783 450 0 0 0 100 0 66007.295154185 Inf 0 0 1 0 0.523111169485019 0.274285934998804 1 60754.9202052152 31781.5773605192 0.523111169485019 66052.1555567653 18117.1772455738 0.274285934998804 0.524335841019848 99.0087063033363 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +M99T892 M99.0087T14.87 99.0087341617355 99.0078210618404 99.0091859983955 14.87025 14.5950166666667 15.1083333333333 432 423 0 1 2 98 0 2664.79515418502 Inf 0 0 1 1 0.715969015546388 0.172386199004898 1 2708.92499653188 1939.50636295593 0.715969015546388 2668.2878585575 459.976001787648 0.172386199004898 0.240773267085228 99.0087341617355 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +M99T654 M99.0087T10.9 99.0087477463612 99.0078099625314 99.0093252665537 10.89975 10.7455833333333 11.1893666666667 629 427 0 0 0 100 0 6574.32599118943 Inf 0 0 0 0 0.823448519628839 0.0897570614141743 1 6574.32599118943 5413.61900500233 0.823448519628839 6574.32599118943 590.092181747992 0.0897570614141743 0.109001424223376 99.0087477463612 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +M99T70 M99.0451T1.16 99.0450857042339 99.0444949035016 99.04571230822 1.163925 1.09606167530188 1.35231666666667 548 442 0 0 0 100 0 8153.66519823789 Inf 0 0 0 0 0.525170906472693 0.137951702815587 1 8153.66519823789 4282.06774323344 0.525170906472693 8153.66519823789 1124.8119982851 0.137951702815587 0.262679636505644 99.0450857042339 0 99.045 "4-PENTENOIC ACID" NA NA NA NA +M100T797 M100.004T13.28 100.003991072102 100.003115350489 100.004304348047 13.2778201623788 13.15915 13.2963666666667 447 446 0 0 0 100 0 107627.429515419 Inf 0 0 1 0 0.780727298082148 0.0468378907529802 1 112982.617230665 88208.6134807465 0.780727298082148 107496.751389729 5034.9210978924 0.0468378907529802 0.0599926387459965 100.003991072102 0 100.004 2,4-Oxazolidinedione NA NA NA NA +M100T493 M100.004T8.21 100.003991859948 100.003306016407 100.004836591767 8.21244166666667 8.11140604217474 8.48728333333333 468 433 0 0 0 100 0 14148.9515418502 Inf 0 0 0 0 0.994237002599353 0.0646815070550028 1 14148.9515418502 14067.4111708927 0.994237002599353 14148.9515418502 915.175508975078 0.0646815070550028 0.0650564270751322 100.003991859948 0 100.004 2,4-Oxazolidinedione NA NA NA NA +M100T344_2 M100.004T5.73_2 100.003986502705 100.003679217776 100.004544381472 5.7331 5.63070604217474 5.86878333333333 443 442 0 0 0 100 0 34016.9823788546 Inf 0 0 0 0 0.960206269880412 0.1046150185019 1 34016.9823788546 32663.3197625877 0.960206269880412 34016.9823788546 3558.68724094268 0.1046150185019 0.10895056800132 100.003986502705 0 100.004 2,4-Oxazolidinedione NA NA NA NA +M100T835 M100.004T13.91 100.004001324001 100.003133443757 100.004562470521 13.909375 13.8414950086352 14.0977333333333 288 285 0 0 0 100 0 9829.94713656388 Inf 0 0 0 0 1.60387609742894 0.0689527266062048 1 9829.94713656387 15766.0172513248 1.60387609742894 9829.94713656388 677.801657460935 0.0689527266062048 0.0429913050744618 100.004001324001 0 100.004 2,4-Oxazolidinedione NA NA NA NA +M101T38 M101.0243T0.63 101.024326693735 101.024058331181 101.024898406 0.6347 0.496466666666667 0.754893269604384 456 453 0 0 0 100 0 179148.18061674 Inf 1 0 1 1 0.577354059800723 0.0316775361310462 1 164335.501871296 94879.7691747822 0.577354059800723 179064.522648963 5672.32288600107 0.0316775361310462 0.054866741808276 101.024326693735 0 101.024 2-ketobutyrate NA NA NA NA +M101T69 M101.0244T1.15 101.024352919301 101.024031402297 101.024895192557 1.14803333333333 1.0111 1.35216666666667 510 442 0 0 0 100 0 13637.0352422907 Inf 0 0 0 0 0.59323222974436 0.162295798921938 1 13637.0352422908 8089.92882388657 0.59323222974436 13637.0352422907 2213.2335295742 0.162295798921938 0.273578863022792 101.024352919301 0 101.024 2-ketobutyrate NA NA NA NA +M101T662 M101.0244T11.04 101.024389681354 101.023437607195 101.025358688108 11.03765 10.7111833333333 11.1732333333333 429 421 0 0 0 100 0 4724.55947136564 Inf 0 0 1 0 0.913280651419663 0.0997033883456006 1 5024.33294938969 4588.62606896789 0.913280651419663 4720.96688355763 470.696394558066 0.0997033883456006 0.109170590869975 101.024389681354 0 101.024 2-ketobutyrate NA NA NA NA +M102T38 M102.0277T0.63 102.027741268839 102.027522966327 102.028366251908 0.6347 0.565695008635214 0.78905 417 409 0 0 0 100 0 7535.62555066079 Inf 0 0 0 0 0.702646437024079 0.0721593415360309 1 7535.62555066079 5294.88044391942 0.702646437024079 7535.62555066079 543.765777797773 0.0721593415360309 0.102696516674371 102.027741268839 0 0 NA NA NA NA NA +M102T427 M102.0349T7.12 102.034869590296 102.034307508274 102.035501359268 7.11756666666667 6.9987 7.42721666666667 473 432 0 0 0 100 0 3549.55726872247 Inf 1 1 1 1 0.468111509772927 0.0964341682943197 1 3596.03346342849 1683.34465375948 0.468111509772927 3548.58728791137 342.205063729528 0.0964341682943197 0.206006830169799 102.034869590296 0 102.035 BENZONITRILE NA NA NA NA +M103T42 M103.0036T0.7 103.003597070732 103.003248285598 103.003828041852 0.703325 0.600992266564898 0.789166666666667 462 431 0 1 2 98 0 13116.9207048458 Inf 0 0 0 1 0.805188991579479 0.184760522804644 1 13674.7064723028 11010.7231145788 0.805188991579479 13107.9540119897 2421.83243615444 0.184760522804644 0.229462306038503 103.003597070732 0 103.004 "malonic acid" NA NA NA NA +M103T65 M103.04T1.08 103.039999368825 103.039385225546 103.040255323592 1.07788333333333 1.01052834196855 1.28495 455 450 0 0 0 100 0 14658.7158590308 Inf 0 0 0 0 0.463289047756376 0.118876115280469 1 14658.7158590308 6791.22251166169 0.463289047756376 14658.7158590308 1742.57119632179 0.118876115280469 0.2565916804124 103.039999368825 0 103.040 "3-hydroxybutyric acid" NA NA NA NA +M105T41 M105.0192T0.69 105.019241112063 105.018652822288 105.019751699256 0.685975 0.633466666666667 0.857283333333333 426 423 0 2 4 96 0 18892.345814978 Inf 1 0 1 1 0.702507668952707 0.254742358434527 1 16680.4387809305 11718.1361650999 0.702507668952707 18724.4029713896 4769.89857321024 0.254742358434527 0.362618615700373 105.019241112063 0 105.019 D-glycerate NA NA NA NA +M107T52 M106.9808T0.87 106.980769947197 106.980407640142 106.981415729629 0.873265833374484 0.599466666666667 1.04426666666667 465 410 0 1 2 98 0 2499.73127753304 Inf 1 1 1 1 0.562612523967797 0.188396893188733 1 2866.91933122112 1612.96472095038 0.562612523967797 2497.67463685616 470.554141779997 0.188396893188733 0.334860823680342 106.980769947197 0 106.981 "VINYLSULFONIC ACID" NA NA NA NA +M107T494 M107.0502T8.23 107.050206758777 107.049607780616 107.0510302367 8.23063333333333 8.1285227088414 8.55476666666667 476 420 0 0 0 100 0 14171.9823788546 Inf 0 1 0 0 0.829102979606413 0.0671747453070411 1 14845.3444038069 12308.3192784797 0.829102979606413 14181.4939493155 952.638244118611 0.0671747453070411 0.0810209913115135 107.050206758777 0 0 NA NA NA NA NA +M107T543 M107.0502T9.05 107.050212434993 107.049532786528 107.050671289482 9.05190833333333 8.9482 9.1214 392 389 0 2 4 96 0 12456.7555066079 Inf 0 0 0 0 1.15862768311324 0.239011448387267 1 12456.7555066079 14432.7417717292 1.15862768311324 12456.7555066079 2977.30717584043 0.239011448387267 0.206288397792328 107.050212434993 0 0 NA NA NA NA NA +M107T655 M107.0502T10.91 107.0502067679 107.049389022599 107.050929328459 10.91485 10.8476783419685 11.08765 393 385 0 0 0 100 0 8056.7577092511 Inf 0 0 0 0 0.946604142185357 0.0763024579461926 1 8056.7577092511 7626.5602201609 0.946604142185357 8056.7577092511 614.750416292795 0.0763024579461926 0.0806065117885905 107.0502067679 0 0 NA NA NA NA NA +M107T534 M107.0502T8.9 107.050200728478 107.049451789225 107.050717072598 8.89796666666667 8.81290604217474 8.9333 322 322 0 1 2 98 0 19168.1365638767 Inf 0 0 0 0 1.74509989579481 0.168585009462028 1 19168.1365638766 33450.3131202018 1.74509989579481 19168.1365638766 3231.46048399059 0.168585009462028 0.0966047902863725 107.050200728478 0 0 NA NA NA NA NA +M107T908 M107.0502T15.14 107.050199341515 107.049220783916 107.050628046982 15.1414333333333 14.7493666666667 15.3492833333333 455 452 0 0 0 100 0 466487.870044053 Inf 1 1 1 1 0.600087927993731 0.0169690767253955 1 491927.514509428 295199.762905069 0.600087927993731 466543.837312786 7916.81817112111 0.0169690767253955 0.0282776505471924 107.050199341515 0 0 NA NA NA NA NA +M107T682 M107.0502T11.36 107.050229980545 107.049769990702 107.050779082292 11.3615833333333 11.2936893755081 11.53265 232 232 0 0 0 100 0 4901.25330396476 Inf 0 0 0 0 2.042450345534 0.07597071998934 1 4901.25330396476 10010.5665042325 2.042450345534 4901.25330396476 372.351742352334 0.07597071998934 0.0371958712021845 107.050229980545 0 0 NA NA NA NA NA +M108T734 M108.0217T12.23 108.021673428965 108.020752078076 108.022157302156 12.2341333333333 12.02735 12.3885 352 343 0 3 6 94 0 1660.30176211454 Inf 1 0 1 0 0.905804740814363 0.285791274827365 1 1748.7696534415 1584.0438426796 0.905804740814363 1662.806294151 475.215530596381 0.285791274827365 0.315510906434895 108.021673428965 0 108.022 p-Benzosemiquinone NA NA NA NA +M108T102 M108.0454T1.69 108.045433551196 108.044701837888 108.046245048511 1.69449166666667 1.6274727088414 1.98525 390 383 0 1 2 98 0 3518.2731277533 Inf 0 1 0 0 0.831613198720376 0.177226027982584 1 3681.46948094913 3061.55861104355 0.831613198720376 3511.24072479589 622.283246946264 0.177226027982584 0.213111129375154 108.045433551196 0 0 NA NA NA NA NA +M108T909 M108.0536T15.14 108.053580802204 108.052529615951 108.053878192859 15.1421166666667 14.7493666666667 15.38145 508 450 0 0 0 100 0 34592.3127753304 Inf 1 1 1 1 0.573196965728578 0.0307373023769641 1 35464.8656890149 20328.3534029149 0.573196965728578 34581.1515128179 1062.93131059309 0.0307373023769641 0.053624328485226 108.053580802204 0 0 NA NA NA NA NA +M109T613 M109.0295T10.21 109.029474109318 109.02854579253 109.029996564553 10.2134833333333 9.88895 10.36945 573 439 0 0 0 100 0 33301.1101321586 Inf 1 1 1 1 0.762602126838899 0.0397527220179365 1 34584.1424285337 26373.9405708992 0.762602126838899 33235.2814433671 1321.19290440605 0.0397527220179365 0.0521277355765024 109.029474109318 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +M109T425 M109.0295T7.09 109.029460233683 109.028694115653 109.029937900315 7.085375 6.96508937550807 7.27293682904545 396 383 0 2 4 96 0 1645.97136563877 Inf 0 0 1 0 0.799428243134792 0.27080561053667 1 1602.98251644583 1281.46949689807 0.799428243134792 1645.52664893593 445.617848819457 0.27080561053667 0.338749115836541 109.029460233683 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +M109T629 M109.0295T10.49 109.029477135144 109.028579817318 109.029824234842 10.4872 10.3861666666667 10.6243333333333 317 306 0 2 4 96 0 11261.577092511 Inf 0 0 0 0 1.17236303983908 0.284423283690889 1 11261.577092511 13202.6567535584 1.17236303983908 11261.577092511 3203.05473619008 0.284423283690889 0.242606832547304 109.029477135144 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +M110T125 M110.0359T2.09 110.035946963243 110.035451035205 110.036567812594 2.0889 2.03795893323157 2.25916666666667 359 358 0 1 2 98 0 3545.3986784141 Inf 1 1 1 1 0.862423785277984 0.184081157676773 1 3690.25916985373 3182.56728192205 0.862423785277984 3556.77374659075 654.735028866779 0.184081157676773 0.213446290349516 110.035946963243 0 110.036 cytosine NA NA NA NA +M111T48 M111.0087T0.81 111.008717601833 111.008536009892 111.008914514402 0.805816666666667 0.754975599898232 0.840283333333333 437 437 0 0 0 100 0 174375.786343612 Inf 1 1 1 1 0.343248458748009 0.0416328729114734 1 175698.941029854 60308.3907121546 0.343248458748009 174443.633875848 7262.58963936878 0.0416328729114734 0.121290778881654 111.008717601833 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +M111T41 M111.0087T0.69 111.008705198638 111.008467354418 111.008959964464 0.68605 0.566742266564898 0.754889375508069 411 409 0 0 0 100 0 56033.6387665198 Inf 0 0 1 0 0.710773949218615 0.280562051390965 1 50894.6647043514 36174.6018260691 0.710773949218615 56170.2838153021 15759.2500544339 0.280562051390965 0.394727538480271 111.008705198638 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +M111T59_1 M111.0087T0.98_1 111.008712089693 111.008535501348 111.008945070837 0.97735 0.924978341968547 1.12943333333333 468 451 0 0 0 100 0 824138.526431718 Inf 1 1 1 1 0.444541105156913 0.0153817767822807 1 829515.940368394 368753.932876642 0.444541105156913 823853.653771922 12672.3330035861 0.0153817767822807 0.0346014724034379 111.008712089693 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +M111T157 M111.0088T2.62 111.008751926874 111.008466785064 111.009011865025 2.61969166666667 2.29438333333333 2.73953937550807 498 449 0 0 0 100 0 19397.6916299559 Inf 0 1 1 0 0.460678932999976 0.0797653366728386 1 20131.3772499569 9274.10139133013 0.460678932999976 19421.2776554479 1549.14475080348 0.0797653366728386 0.17314735048421 111.008751926874 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +M111T697 M111.0815T11.62 111.081522302861 111.080540123669 111.081875078462 11.6180333333333 11.4641666666667 11.7548166666667 455 450 3 0 0 100 136 22061.4317180617 162.21640969163 0 1 0 0 0.722973403808649 0.0733098642873966 1 23397.2162780561 16915.5650921933 0.722973403808649 22045.8495265854 1616.17823689434 0.0733098642873966 0.101400499522109 111.081522302861 0 111.082 CYCLOHEPTANONE NA NA NA NA +M112T59 M112.0121T0.98 112.012115281508 112.011913012237 112.01234167984 0.977216666666667 0.924978341968547 1.11401666666667 461 450 0 0 0 100 0 48396.436123348 Inf 1 1 0 1 0.450414579346525 0.03098633385985 1 49326.7997716579 22217.5097696615 0.450414579346525 48371.2760686573 1498.84850949039 0.03098633385985 0.068795139590743 112.012115281508 0 0 NA NA NA NA NA +M112T55 M112.0404T0.91 112.040367993173 112.040032200972 112.041259993058 0.90855 0.770616666666667 1.13096666666667 565 440 0 0 0 100 0 5333.18061674009 Inf 1 1 1 1 0.579423726316666 0.0691738716896069 1 5960.19472004637 3453.47823426219 0.579423726316666 5334.41746786401 369.002309460823 0.0691738716896069 0.119383912925585 112.040367993173 0 112.04 1-pyrroline-5-carboxylate NA NA NA NA +M113T59 M113.0133T0.98 113.013320708727 113.013027506938 113.013711568023 0.977066666666667 0.78885 1.13083333333333 399 392 0 3 6 94 0 5555.07709251101 Inf 1 1 1 1 0.606422101179853 0.29262895760384 1 5340.50475925919 3238.60011747096 0.606422101179853 5534.2030684699 1619.46807509432 0.29262895760384 0.48254995494805 113.013320708727 0 0 NA NA NA NA NA +M113T822 M113.0244T13.71 113.024425631022 113.023451193732 113.024822784261 13.7050333333333 13.5509666666667 13.7394833333333 442 439 0 1 2 98 0 17465.5440528634 Inf 0 0 0 0 0.92164046004431 0.159382450060452 1 17465.5440528634 16096.9520558052 0.92164046004431 17465.5440528634 2783.70120278413 0.159382450060452 0.172933434424948 113.024425631022 0 0 NA NA NA NA NA +M113T726 M113.0244T12.1 113.024420419816 113.023429704365 113.024786903308 12.097275 11.9759666666667 12.2684666666667 608 450 0 0 0 100 0 55703.3303964758 Inf 0 1 1 0 0.556855376204646 0.0544036636163406 1 57085.4632369641 31788.3471066362 0.556855376204646 55725.1494739692 3031.65228695212 0.0544036636163406 0.0976980126997052 113.024420419816 0 0 NA NA NA NA NA +M113T891 M113.0244T14.85 113.024424577677 113.023382619181 113.024740979215 14.8506833333333 14.7305166666667 14.9734579329396 455 445 0 0 0 100 0 40833.4185022026 Inf 0 0 1 0 0.981948091974699 0.0593165271583572 1 41706.5789241571 40953.6955973683 0.981948091974699 40827.3236747499 2421.73505355635 0.0593165271583572 0.0604069885599264 113.024424577677 0 0 NA NA NA NA NA +M113T38 M113.0244T0.63 113.024354872809 113.024145716017 113.024569061591 0.63475 0.565695008635214 0.65205 450 450 0 0 0 100 0 81017.3215859031 Inf 1 0 1 1 0.484561626021992 0.0349397574900948 1 77680.0182537913 37640.7559544752 0.484561626021992 80918.6698481253 2827.27870091455 0.0349397574900948 0.0721059110209215 113.024354872809 0 0 NA NA NA NA NA +M113T709 M113.0244T11.82 113.024422900674 113.023461693244 113.025917092144 11.8233333333333 11.7207333333333 11.9592166666667 442 438 1 0 0 100 10.3125 22547.7224669604 2186.44581497797 0 0 0 0 0.872695334899954 0.0621348921002673 1 22547.7224669604 19677.2922095352 0.872695334899954 22547.7224669604 1401.00030259136 0.0621348921002673 0.0711988360833744 113.024422900674 0 0 NA NA NA NA NA +M113T940 M113.0244T15.67 113.024425085491 113.02349889208 113.024893182488 15.6729583333333 15.6206283419685 15.7060166666667 430 430 0 0 0 100 0 13458.7026431718 Inf 0 1 0 0 0.82806057940498 0.0863765666712261 1 13905.6015168711 11514.680449035 0.82806057940498 13448.4053130053 1161.62707814047 0.0863765666712261 0.104311893138656 113.024425085491 0 0 NA NA NA NA NA +M113T654 M113.0244T10.9 113.024426771467 113.023437121196 113.024785744084 10.8966833333333 10.7115166666667 10.9856429441043 689 441 0 0 0 100 0 83789.654185022 Inf 0 0 0 1 0.804386592533334 0.0562072924324174 1 88452.9640326383 71150.3783376875 0.804386592533334 83829.9784162772 4711.85611144693 0.0562072924324174 0.0698759687868469 113.024426771467 0 0 NA NA NA NA NA +M113T961 M113.0244T16.01 113.024426567552 113.023407201619 113.024860078615 16.0146166666667 15.8443727088414 16.28725 674 413 0 0 0 100 0 14763.3039647577 Inf 0 0 0 1 2.75419302256322 0.0731479216379278 1 14243.3079564668 39228.81939192 2.75419302256322 14757.6557583643 1079.49184697235 0.0731479216379278 0.0265587491648831 113.024426567552 0 0 NA NA NA NA NA +M113T171 M113.0244T2.84 113.024404024328 113.02397185005 113.024906114376 2.84191666666667 2.73755 2.94445 347 346 0 0 0 100 0 8837.05947136564 Inf 0 0 0 0 1.28190790396995 0.123636306873051 1 8837.05947136564 11328.2963841961 1.28190790396995 8837.05947136564 1092.58139665717 0.123636306873051 0.0964471055137124 113.024404024328 0 0 NA NA NA NA NA +M113T511 M113.0244T8.52 113.024426228232 113.023636308427 113.024818969377 8.52175 8.2978 8.72605 461 384 0 2 4 96 0 5956.12995594714 Inf 0 0 1 0 0.813486060972213 0.222285928421565 1 5816.39336937472 4731.55493111754 0.813486060972213 5956.97924718693 1324.15266254894 0.222285928421565 0.273251059957815 113.024426228232 0 0 NA NA NA NA NA +M113T379 M113.0244T6.32 113.024414634866 113.024082510389 113.024820200788 6.31524166666667 6.21233937550807 6.41805 320 320 0 0 0 100 0 3252.13436123348 Inf 0 0 0 0 1.14630949177862 0.0919139419901063 1 3252.13436123348 3727.95248682133 1.14630949177862 3252.13436123348 298.916489022446 0.0919139419901063 0.0801824835695048 113.024414634866 0 0 NA NA NA NA NA +M113T630 M113.0244T10.51 113.024429189485 113.023568821976 113.024800936476 10.5059 10.4533666666667 10.6257666666667 328 318 0 1 2 98 0 13489.2334801762 Inf 0 0 1 1 1.0653775038194 0.178022684978505 1 14121.8968820849 15045.1512494307 1.0653775038194 13487.0279528007 2400.99692853773 0.178022684978505 0.167098220433874 113.024429189485 0 0 NA NA NA NA NA +M113T777 M113.0244T12.95 113.024411992624 113.024156363822 113.024714290063 12.9527833333333 12.8478 13.0037666666667 259 254 0 0 0 100 0 15653.204845815 Inf 0 0 0 0 1.87971469606932 0.06789331984176 1 15653.204845815 29423.5591892619 1.87971469606932 15653.204845815 1062.7480431455 0.06789331984176 0.0361189493191344 113.024411992624 0 0 NA NA NA NA NA +M113T647 M113.0608T10.78 113.060797670347 113.059911938437 113.061460129585 10.7787333333333 10.7108283419685 11.0152166666667 437 428 0 0 0 100 0 11449.0704845815 Inf 1 1 1 1 0.503456486228886 0.0607860742243215 1 12433.102993246 6259.52634590146 0.503456486228886 11416.3920737086 693.957655966409 0.0607860742243215 0.120737493481584 113.060797670347 0 113.061 "trans-2-Hexenoic acid" NA NA NA NA +M113T759 M113.0972T12.66 113.097188064596 113.096202531366 113.097704027558 12.6574333333333 12.5939393755081 12.6955333333333 303 303 0 2 4 96 0 3146.39427312775 Inf 0 0 0 0 1.53274972717723 0.24466745733146 1 3146.39427312775 4822.63496372856 1.53274972717723 3146.39427312775 769.820286568434 0.24466745733146 0.15962648891287 113.097188064596 0 113.097 Heptanal NA NA NA NA +M114T33 M113.9891T0.55 113.98907906808 113.988701695572 113.992198056157 0.5482 0.344358933231565 0.908683333333333 717 433 13 0 0 100 2972.0625 14946.8986784141 5.0291333639229 0 1 0 0 0.341548143099407 0.0554439713287322 1 14681.6182789407 5014.4794608665 0.341548143099407 14961.1932737877 829.507970915508 0.0554439713287322 0.162331350496013 113.98907906808 0 0 NA NA NA NA NA +M114T654 M114.0278T10.9 114.027833326376 114.026887428561 114.028428093138 10.9005333333333 10.7286666666667 11.2416666666667 684 421 0 0 0 100 0 4800.72246696035 Inf 0 0 0 1 0.809112365288231 0.116069840345591 1 5050.37553158914 4086.32129195789 0.809112365288231 4799.96315792287 557.130957404827 0.116069840345591 0.143453301821983 114.027833326376 0 0 NA NA NA NA NA +M114T891 M114.0278T14.85 114.027823412878 114.026717570396 114.028316933213 14.85125 14.6632 15.1084333333333 334 319 0 3 6 94 0 2063.37885462555 Inf 1 0 0 1 1.23082118909716 0.294926050034537 1 2210.92852688897 2721.25767847431 1.23082118909716 2060.43075258583 607.674703229827 0.294926050034537 0.239617299935236 114.027823412878 0 0 NA NA NA NA NA +M115T47 M115.0036T0.79 115.003644718697 115.003433675968 115.003844410139 0.787133333333333 0.702561675301881 0.942916666666667 573 451 0 0 0 100 0 762959.634361233 Inf 1 0 1 1 0.372972327808024 0.0622804910989555 1 744619.170435534 277722.345327821 0.372972327808024 761630.491222708 47434.7210292889 0.0622804910989555 0.16698421425788 115.003644718697 0 115.004 "maleic acid" NA NA NA NA +M115T39 M115.04T0.65 115.040003616818 115.039418934459 115.040453517583 0.650816666666667 0.582795008635214 0.805916666666667 424 414 0 0 0 100 0 6217.34140969163 Inf 0 0 0 0 0.507341277896092 0.0746181027445499 1 6217.34140969163 3154.31393590924 0.507341277896092 6217.34140969163 463.926220106315 0.0746181027445499 0.147076743004208 115.040003616818 0 115.040 "3-Oxopentanoic acid" NA NA NA NA +M115T492_2 M115.0765T8.2_2 115.07645091742 115.075868816641 115.076826033322 8.19643333333333 8.11140604217474 8.35038333333333 404 402 0 0 0 100 0 14783.4647577093 Inf 0 0 0 0 0.973130818136696 0.0971171540308299 1 14783.4647577093 14386.2451545646 0.973130818136696 14783.4647577092 1435.7280239838 0.0971171540308299 0.0997986624416902 115.07645091742 0 115.076 Hexanoate NA NA NA NA +M116T53 M116.0353T0.89 116.035280917937 116.034836165352 116.035935707204 0.891383333333333 0.7704 1.01126666666667 452 447 0 0 0 100 0 9039.65198237885 Inf 1 0 0 1 0.465210769212614 0.0616425285838202 1 9187.80941231408 4274.26788408152 0.465210769212614 9046.62969147802 557.65712934417 0.0616425285838202 0.132504517657991 116.035280917937 0 0 NA NA NA NA NA +M116T608 M116.0353T10.13 116.035328584945 116.034340543385 116.035896436662 10.1295 9.97458333333333 10.18085 341 329 0 0 0 100 0 4102.23348017621 Inf 0 0 1 0 1.09370761980221 0.110899300361995 1 4420.43251306429 4834.66072235983 1.09370761980221 4104.49442608414 455.18556019244 0.110899300361995 0.101397574958882 116.035328584945 0 0 NA NA NA NA NA +M116T575 M116.0353T9.58 116.035321003008 116.034406918953 116.035717969535 9.58248333333333 9.51438937550807 9.7009 341 340 0 1 2 98 0 5056.05947136564 Inf 0 0 0 0 1.12628947876377 0.183515684381632 1 5056.05947136564 5694.58658660305 1.12628947876377 5056.05947136564 927.866214161895 0.183515684381632 0.162938292367838 116.035321003008 0 0 NA NA NA NA NA +M116T159 M116.0717T2.65 116.071688839875 116.071040356212 116.072338116209 2.6519 2.48288937550807 2.84186666666667 615 406 0 0 0 100 0 4028.42070484582 Inf 1 1 0 0 0.830459187464382 0.092153375645992 1 4188.68625920472 3478.53298736238 0.830459187464382 4028.90791930584 371.277464930903 0.092153375645992 0.110966772403785 116.071688839875 0 116.072 L-valine NA NA NA NA +M117T48 M117.0193T0.81 117.019299078529 117.019114493277 117.019520595561 0.8059 0.754975599898232 0.840166666666667 443 443 0 1 2 98 0 42976.2775330396 Inf 1 1 1 1 0.327367535023501 0.157798296816997 1 45600.6023232105 14928.1567781364 0.327367535023501 42774.4445749886 6749.73450122625 0.157798296816997 0.482021825425264 117.019299078529 0 117.019 "hydrogen succinate" NA NA NA NA +M117T39_1 M117.0193T0.65_1 117.019281920605 117.019086606447 117.01950605721 0.6519 0.582795008635214 0.754889375508069 431 429 0 2 4 96 0 43047.7268722467 Inf 1 1 1 0 0.594190541738726 0.231289576903025 1 47034.2548663983 27947.3093793425 0.594190541738726 42764.1831579623 9890.90982920854 0.231289576903025 0.389251529023371 117.019281920605 0 117.019 "hydrogen succinate" NA NA NA NA +M117T655 M117.0193T10.92 117.019326286108 117.01867833182 117.01994880059 10.9151166666667 10.7441333333333 11.2250333333333 495 408 0 0 0 100 0 4594.93171806167 Inf 0 0 0 1 0.879422359167812 0.100598955174191 1 4725.22975964381 4155.47270283592 0.879422359167812 4596.64361495133 462.417544972222 0.100598955174191 0.114392082627268 117.019326286108 0 117.019 "hydrogen succinate" NA NA NA NA +M117T126_2 M117.0557T2.11_2 117.055710190728 117.05537107995 117.056029472076 2.10626666666667 1.96952660293772 2.17458333333333 545 431 0 0 0 100 0 9381.5550660793 Inf 1 1 0 0 0.847994994583809 0.0748670191146539 1 10084.3815455213 8551.50507407543 0.847994994583809 9380.87864384818 702.31842074123 0.0748670191146539 0.088287100269263 117.055710190728 0 117.056 "5-HYDROXYPENTANOIC ACID" NA NA NA NA +M117T86 M117.0557T1.44 117.05568121698 117.054858771879 117.056270767616 1.43793333333333 1.28493333333333 1.52325 443 441 0 0 0 100 0 9748.74669603524 Inf 0 1 1 0 0.788345657981892 0.0916938135191447 1 10521.9989829767 8294.97221151956 0.788345657981892 9744.44527089855 893.505347517283 0.0916938135191447 0.116311687127033 117.05568121698 0 117.056 "5-HYDROXYPENTANOIC ACID" NA NA NA NA +M118T378 M117.9287T6.3 117.928671018522 117.928043349554 117.929185922654 6.29796666666667 6.1781227088414 6.43448333333333 291 284 0 3 6 94 0 1552.84581497797 Inf 1 1 1 1 1.0016233341417 0.297612417467708 1 1258.58119583087 1260.62429365617 1.0016233341417 1538.31140123969 457.820574941081 0.297612417467708 0.297130076070696 117.928671018522 0 0 NA NA NA NA NA +M119T43 M119.0349T0.72 119.034948086872 119.034744021852 119.035166575399 0.718633333333333 0.531478341968547 0.925816666666667 848 450 0 0 0 100 0 225016.325991189 Inf 1 1 1 1 0.527717356673418 0.124422795880241 1 243489.551732701 128493.662617977 0.527717356673418 224942.116936867 27987.9271005051 0.124422795880241 0.23577544741861 119.034948086872 0 119.035 Erythrulose NA NA NA NA +M119T710 M119.0502T11.84 119.050247583457 119.049390848969 119.050735887755 11.84135 11.7193666666667 11.8762166666667 330 328 0 0 0 100 0 3540.08370044053 Inf 0 0 0 0 1.23672409779812 0.102986261221268 1 3540.08370044053 4378.10682055714 1.23672409779812 3540.08370044053 364.579984718723 0.102986261221268 0.0832734329383786 119.050247583457 0 0 NA NA NA NA NA +M119T398 M119.0502T6.64 119.050228984977 119.049716814812 119.050702714081 6.6386 6.53546666666667 6.79375 299 291 0 3 6 94 0 6040.11013215859 Inf 0 0 0 0 1.25090629665924 0.287019684533372 1 6040.11013215859 7555.61179683244 1.25090629665924 6040.11013215859 1733.63050467898 0.287019684533372 0.229449388255466 119.050228984977 0 0 NA NA NA NA NA +M119T515 M119.0536T8.59 119.053562227568 119.052622220652 119.053974555904 8.58956666666667 8.5049227088414 8.77706666666667 397 394 0 1 2 98 0 3013.32158590308 Inf 1 1 1 1 0.66292238575967 0.177724573962189 1 3279.67264283348 2174.16841289789 0.66292238575967 3004.91611892779 534.047437028556 0.177724573962189 0.268092581846557 119.053562227568 0 0 NA NA NA NA NA +M120T37 M120.0124T0.62 120.012417526969 120.011656451225 120.012722016513 0.617483333333333 0.514361675301881 0.787166666666667 661 444 0 0 0 100 0 9496.00440528634 Inf 0 0 0 0 0.706776605837893 0.125731457257233 1 9496.00440528634 6711.55376258996 0.706776605837893 9496.00440528634 1193.94647199775 0.125731457257233 0.177894197712128 120.012417526969 0 0 NA NA NA NA NA +M120T717 M120.0455T11.94 120.04549546685 120.044408479684 120.04652466345 11.9444166666667 11.7708666666667 12.1128333333333 417 413 0 0 0 100 0 5016.06607929515 Inf 1 0 1 0 0.844827437147722 0.0981049039693315 1 5432.54308470285 4589.56145144409 0.844827437147722 5013.12790300224 491.812431510011 0.0981049039693315 0.116124192533981 120.04549546685 8.3 120.046 3-ACETYLPYRIDINE NA NA NA NA +M120T818 M120.0455T13.64 120.045481458732 120.044502198479 120.046351526832 13.6365166666667 13.3290333333333 14.0134666666667 489 415 0 3 6 94 0 2038.15859030837 Inf 1 1 0 1 0.574705434525293 0.284362395714398 1 2075.46262840767 1192.77965170003 0.574705434525293 2015.13975951843 573.029969715995 0.284362395714398 0.494796775237181 120.045481458732 8.3 120.046 3-ACETYLPYRIDINE NA NA NA NA +M121T534 M121.0295T8.9 121.029494042683 121.028562448332 121.029934505623 8.898 8.7098 8.94948333333334 351 337 0 0 0 100 0 9043.10572687225 Inf 0 0 0 0 1.56377359765931 0.0870065183796767 1 9043.10572687225 14141.3699765245 1.56377359765931 9043.10572687225 786.80914463447 0.0870065183796767 0.0556388204212618 121.029494042683 0 121.03 thiodiglycol NA NA NA NA +M121T398 M121.0295T6.64 121.029495816379 121.029102732551 121.029844536952 6.63829166666667 6.50318937550807 6.7940922665649 378 360 0 0 0 100 0 71962.5066079295 Inf 0 0 0 0 1.21073745274517 0.0738614976611581 1 71962.5066079295 87127.7019436424 1.21073745274517 71962.5066079295 5315.25851351266 0.0738614976611581 0.0610053794021881 121.029495816379 0 121.03 thiodiglycol NA NA NA NA +M122T64 M122.0247T1.06 122.024678180453 122.023038313988 122.025060484435 1.06258333333333 0.9599 1.25095893323157 456 449 0 0 0 100 0 5402.0308370044 Inf 0 0 0 0 0.504734205072015 0.103651786097705 1 5402.03083700441 2726.58974028993 0.504734205072015 5402.0308370044 559.930144810385 0.103651786097705 0.205359147559488 122.024678180453 0 122.025 "picolinic acid" NA NA NA NA +M122T160 M122.036T2.67 122.035971905335 122.034875395574 122.03660530769 2.66959166666667 2.58395 2.8751 374 366 0 2 4 96 0 3491.42290748899 Inf 0 0 1 0 0.942935381277948 0.238554526918886 1 3486.53594041927 3287.57809631851 0.942935381277948 3491.02385898444 832.799545142578 0.238554526918886 0.252991383773909 122.035971905335 0 122.036 formamidopyrimidine NA NA NA NA +M123T735 M123.0452T12.25 123.045161100833 123.044175601614 123.0455673628 12.2494166666667 12.02735 12.3722166666667 465 448 0 0 0 100 0 18248.0308370044 Inf 1 1 1 1 0.8017154401725 0.0456351370105853 1 20381.3972774807 16340.080889646 0.8017154401725 18259.0475707696 833.254137574868 0.0456351370105853 0.0569218636986289 123.045161100833 0 123.045 phenol-formaldehyde NA NA NA NA +M123T662 M123.0452T11.04 123.045151597513 123.044120728736 123.04582110186 11.0365166666667 10.8317060421747 11.3784833333333 627 442 0 0 0 100 0 17642.4405286344 Inf 0 1 1 1 0.923129582573309 0.106440265524998 1 19236.6611141133 17757.9309443756 0.923129582573309 17643.6512390767 1877.99492271778 0.106440265524998 0.115303709830516 123.045151597513 0 123.045 phenol-formaldehyde NA NA NA NA +M123T493 M123.0452T8.21 123.045170226229 123.044369978206 123.046150348404 8.21265 8.02518333333333 8.47041666666667 396 383 0 1 2 98 0 3879.96696035242 Inf 0 0 0 0 1.1197185895826 0.176544825538391 1 3879.96696035242 4344.47113247289 1.1197185895826 3879.96696035242 684.98809011014 0.176544825538391 0.15766892430017 123.045170226229 0 123.045 phenol-formaldehyde NA NA NA NA +M123T890 M123.0451T14.83 123.045137198474 123.044101893429 123.045627545966 14.8346666666667 14.49125 15.0373666666667 458 447 0 0 0 100 0 108572.136563877 Inf 0 0 0 1 0.978357042789451 0.0793522348825922 1 107557.011602164 105229.159802364 0.978357042789451 108562.297649383 8614.66094246775 0.0793522348825922 0.081107644154476 123.045137198474 0 123.045 phenol-formaldehyde NA NA NA NA +M123T843 M123.0452T14.05 123.045156528352 123.044342496068 123.045636479382 14.0477 13.9116833333333 14.2856666666667 138 137 0 2 4 96 0 3315.47797356828 Inf 0 0 0 0 3.11420340001874 0.243052326198802 1 3315.47797356828 10325.0727779736 3.11420340001874 3315.47797356828 805.83463393666 0.243052326198802 0.078046387784863 123.045156528352 0 123.045 phenol-formaldehyde NA NA NA NA +M123T712 M123.0815T11.87 123.081522490733 123.080512271052 123.08204903417 11.8747 11.8057616753019 12.0277333333333 408 406 0 1 2 98 0 12332.5374449339 Inf 0 0 0 0 1.00363155799271 0.174129674190638 1 12332.5374449339 12377.3237698625 1.00363155799271 12332.5374449339 2147.46072723018 0.174129674190638 0.173499600330326 123.081522490733 0 123.082 "Furan, 4-methyl-2-propyl-" NA NA NA NA +M124T37 M124.0073T0.62 124.007348295334 124.007160170982 124.007575666419 0.616166666666667 0.531478341968547 0.754716666666667 444 441 0 0 0 100 0 346900.253303965 Inf 1 1 0 1 0.682030577887028 0.0568759147313846 1 336503.838328913 229505.907316671 0.682030577887028 346360.897692229 19699.592883429 0.0568759147313846 0.0833920304681787 124.007348295334 0 124.007 NA NA NA NA NA +M124T81 M124.0073T1.35 124.007334906609 124.007047750087 124.007720399749 1.35328333333333 1.2681727088414 1.45588333333333 447 447 0 0 0 100 0 18510.640969163 Inf 0 1 1 0 0.621179610077857 0.0443958019840558 1 19857.5892785688 12335.1295651476 0.621179610077857 18517.7351385277 822.109702403267 0.0443958019840558 0.071470153340177 124.007334906609 0 124.007 NA NA NA NA NA +M124T890 M124.0485T14.83 124.048522138058 124.047428584694 124.048918958483 14.8345527777778 14.5605666666667 15.0736166666667 451 415 0 0 0 100 0 8447.09251101322 Inf 0 0 0 1 0.98695763706767 0.0939026439557009 1 8408.78293835531 8299.1125394541 0.98695763706767 8449.20149276723 793.402359485298 0.0939026439557009 0.0951435405421181 124.048522138058 0 0 NA NA NA NA NA +M125T817 M124.955T13.62 124.955027587826 124.953942802505 124.955632458326 13.6180666666667 13.3463166666667 13.7296166666667 455 439 0 0 0 100 0 3073.58370044053 Inf 1 0 1 0 0.354531783168149 0.0875638998102475 1 2891.53580732523 1025.14134586557 0.354531783168149 3073.78899059312 269.152951210137 0.0875638998102475 0.246984625828926 124.955027587826 0 124.955 478796-10-0 NA NA NA NA +M125T51 M124.9913T0.86 124.991343264662 124.987599694798 124.99157772456 0.855766666666667 0.652243269604384 0.99415 678 451 0 0 0 100 0 147094.588105727 Inf 1 1 0 1 0.501026959287785 0.031178185748836 1 155242.457373894 77780.6563704054 0.501026959287785 147026.661588798 4584.0245650468 0.031178185748836 0.0622285591041969 124.991343264662 0 124.991 ethylsulfate NA NA NA NA +M125T89 M125.0244T1.49 125.024391455159 125.023845848223 125.024983446214 1.48851666666667 1.30043333333333 1.54053333333333 429 414 0 0 0 100 0 2754.18281938326 Inf 1 1 0 0 0.739818776266266 0.0916651833601651 1 2960.04488377443 2189.89678360722 0.739818776266266 2754.20202578419 252.464433704446 0.0916651833601651 0.12390221267806 125.024391455159 8.0 125.025 31830-31-6 NA NA NA NA +M125T109 M125.0244T1.82 125.024404286937 125.024000228469 125.024916875584 1.815075 1.65961666666667 1.96928333333333 356 354 0 1 2 98 0 5721.89207048458 Inf 0 0 0 0 1.09286922738188 0.211163608646908 1 5721.89207048458 6253.27976623298 1.09286922738188 5721.89207048458 1208.25537789165 0.211163608646908 0.193219466113782 125.024404286937 8.0 125.025 31830-31-6 NA NA NA NA +M125T612 M125.0244T10.2 125.024427223031 125.023282760022 125.024751864823 10.1963583333333 9.92363333333333 10.3352 426 414 0 0 0 100 0 14099.6894273128 Inf 0 0 0 0 1.00478467626773 0.0861143894216197 1 14099.6894273128 14167.1518766981 1.00478467626773 14099.6894273128 1214.18614606751 0.0861143894216197 0.0857043219861702 125.024427223031 8.0 125.025 31830-31-6 NA NA NA NA +M125T508 M125.0357T8.47 125.035658306673 125.034928275601 125.036887796162 8.47025 8.36875 8.75996666666667 442 398 0 3 6 94 0 1684.40308370044 Inf 1 1 1 1 0.537842160173968 0.299416865143054 1 1626.35691335494 874.72331549269 0.537842160173968 1677.33521028721 502.222450458264 0.299416865143054 0.556700250211338 125.035658306673 0 125.036 "Imidazole-4-acetic acid" NA NA NA NA +M125T156 M125.0356T2.6 125.035638687574 125.035051505853 125.036331091761 2.60218333333333 2.51710604217474 2.82283333333333 327 326 0 3 6 94 0 1539.44052863436 Inf 1 1 0 1 0.914007569548038 0.288932534125442 1 1768.20865385145 1616.15609416057 0.914007569548038 1524.05423350639 440.348851831609 0.288932534125442 0.316116128303308 125.035638687574 0 125.036 "Imidazole-4-acetic acid" NA NA NA NA +M125T785 M125.0972T13.09 125.097165060709 125.096157913249 125.097708815645 13.0883166666667 13.0202950086352 13.2754833333333 471 453 10 0 0 100 1298.5625 55848.4581497797 43.007909245631 0 0 0 0 0.589535999908679 0.0687207636913918 1 55848.4581497797 32924.6766186884 0.589535999908679 55848.4581497797 3837.94869503959 0.0687207636913918 0.116567544139861 125.097165060709 0 125.097 6-METHYL-5-HEPTEN-2-ONE NA NA NA NA +M126T51 M125.9942T0.86 125.994159276515 125.992872343 125.995654872737 0.85735 0.703283333333333 1.11356666666667 518 411 0 0 0 100 0 4024.97136563877 Inf 1 1 1 1 0.601609025333883 0.0626602026761277 1 4231.48423765707 2545.69910793256 0.601609025333883 4024.21329439407 252.1580206387 0.0626602026761277 0.104154359455216 125.994159276515 0 0 NA NA NA NA NA +M126T50 M126.0196T0.84 126.019639568209 126.017387018667 126.020168174607 0.838916666666667 0.686516666666667 1.01021666666667 455 449 0 0 0 100 0 14206.1740088106 Inf 1 1 1 1 0.414622989782006 0.0527553681888734 1 13874.0532202279 5752.50142656555 0.414622989782006 14166.5144811416 747.359687405633 0.0527553681888734 0.127236958608133 126.019639568209 0 126.020 "5-Methylisoxazole-3-carboxylic acid" NA NA NA NA +M127T70 M126.9049T1.16 126.904905319881 126.904556344875 126.905293082861 1.16411666666667 1.07846666666667 1.3534 423 420 0 0 0 100 0 4332.82599118943 Inf 0 0 0 0 0.714242183125826 0.121905011843853 1 4332.82599118943 3094.68709505146 0.714242183125826 4332.82599118943 528.193203773302 0.121905011843853 0.170677418281773 126.904905319881 0 126.905 "Hydriodic acid" NA NA NA NA +M127T52 M126.9872T0.87 126.987197831375 126.986666125129 126.988479093235 0.87245 0.70155 1.11256666666667 583 445 0 0 0 100 0 6992.06167400881 Inf 1 1 0 1 0.504829411253171 0.0567739311109594 1 7308.45308005039 3689.52206557326 0.504829411253171 6978.54872094869 396.199644337615 0.0567739311109594 0.112461615439611 126.987197831375 0 0 NA NA NA NA NA +M127T424 M127.0401T7.07 127.040071736318 127.039489436963 127.041124030502 7.06564166666667 6.86226666666667 7.35843333333333 472 429 0 1 2 98 0 4901.89427312775 Inf 0 1 0 0 0.677666659794305 0.244792243310036 1 5054.55159429227 3425.30109566202 0.677666659794305 4899.76808476983 1199.42522116972 0.244792243310036 0.361228104956999 127.040071736318 0 127.040 3658-77-3 NA NA NA NA +M127T762 M127.0513T12.7 127.051317791524 127.050389095002 127.051882374202 12.69585 12.6269283419685 12.8141666666667 411 410 0 0 0 100 0 5671.10352422907 Inf 1 1 1 0 0.828658193235012 0.0624012489833143 1 5954.07405509452 4933.89224888209 0.828658193235012 5672.79511695302 353.989500524315 0.0624012489833143 0.0753039666930765 127.051317791524 0 0 NA NA NA NA NA +M127T508 M127.0513T8.47 127.051294752134 127.050473105905 127.051715450262 8.46921666666667 8.36805604217474 8.53876666666667 449 449 0 0 0 100 0 32314.4074889868 Inf 1 0 1 1 0.39355414614873 0.022962365312181 1 33072.3436941398 13015.7579836845 0.39355414614873 32297.2336994309 741.620878779214 0.022962365312181 0.0583461400086563 127.051294752134 0 0 NA NA NA NA NA +M127T679 M127.0513T11.31 127.051298677262 127.050323442756 127.052086672309 11.3095583333333 11.2411783419685 11.34435 366 366 0 2 4 96 0 3176.35022026432 Inf 0 0 1 0 1.0197802978643 0.234398991691764 1 3187.30631958421 3250.35218797035 1.0197802978643 3174.13232039024 744.013415395712 0.234398991691764 0.229852441925638 127.051298677262 0 0 NA NA NA NA NA +M127T641 M127.0764T10.68 127.076449077667 127.075494676885 127.076818560857 10.6770666666667 10.6428 10.7116666666667 325 325 0 3 6 94 0 9148.54845814978 Inf 0 0 0 0 1.14780455784345 0.279802736838388 1 9148.54845814978 10500.745617916 1.14780455784345 9148.54845814978 2559.78889668892 0.279802736838388 0.243772108175013 127.076449077667 0 127.076 Cyclohexanecarboxylate NA NA NA NA +M128T55 M128.0353T0.91 128.035277421865 128.034822509972 128.035502539894 0.908633333333333 0.82205 1.06156666666667 483 450 0 0 0 100 0 143763.444933921 Inf 0 0 0 0 0.38557705430256 0.0432639305067388 1 143763.444933921 55431.8856140095 0.38557705430256 143763.444933921 6219.77169103051 0.0432639305067388 0.112205666867276 128.035277421865 0 0 NA NA NA NA NA +M128T508_1 M128.0353T8.47_1 128.035308131152 128.034464636277 128.035753883053 8.46953333333333 8.3509227088414 8.5397 451 447 0 0 0 100 0 7144.06828193833 Inf 1 0 1 1 0.388489027098088 0.0562861234250077 1 7320.2583165819 2843.84003151559 0.388489027098088 7148.80281913495 402.378397818872 0.0562861234250077 0.144884718740837 128.035308131152 0 0 NA NA NA NA NA +M128T646 M128.0353T10.76 128.035330393277 128.034313878091 128.035868075402 10.76255 10.6948060421747 10.9321833333333 419 414 0 0 0 100 0 3397.36123348018 Inf 0 0 0 1 0.797296320079567 0.144223867555427 1 3592.65665358701 2864.4119292143 0.797296320079567 3392.87205134397 489.333129365543 0.144223867555427 0.18089117423875 128.035330393277 0 0 NA NA NA NA NA +M129T34 M128.9595T0.57 128.959546555085 128.959270968825 128.959947680632 0.5663 0.463028341968547 0.72025 701 426 0 0 0 100 0 42415.3744493392 Inf 0 0 0 0 0.735047030627756 0.0537160289920011 1 42415.3744493392 31177.2950419512 0.735047030627756 42415.3744493392 2278.38548362729 0.0537160289920011 0.0730783565592064 128.959546555085 0 128.96 "Sodium ethenesulfonate" NA NA NA NA +M129T158 M129.0193T2.64 129.019327009092 129.019046845022 129.019674888139 2.63505 2.48255 2.73966666666667 486 449 0 0 0 100 0 65874.4427312775 Inf 0 1 1 0 0.549108184405434 0.0923504400229318 1 70041.3177502684 38460.260823214 0.549108184405434 65908.9749744278 6086.7228403488 0.0923504400229318 0.168182596154394 129.019327009092 0 129.019 "Monomethyl fumarate" NA NA NA NA +M129T60 M129.0193T0.99 129.019296363798 129.019027676953 129.019545354534 0.993083333333333 0.924978341968547 1.11398333333333 493 436 0 0 0 100 0 91470.9449339207 Inf 1 1 0 1 0.433045845863526 0.0239215976203834 1 90914.6759755618 39370.2227592456 0.433045845863526 91480.3667453365 2188.35652344704 0.0239215976203834 0.055240335056631 129.019296363798 0 129.019 "Monomethyl fumarate" NA NA NA NA +M129T110 M129.0193T1.83 129.019328652861 129.018706337349 129.019724301224 1.83076666666667 1.59131666666667 1.95225 375 359 0 0 0 100 0 6225.90308370044 Inf 0 0 0 0 1.01584583649764 0.101793012819358 1 6225.90308370044 6324.5577260149 1.01584583649764 6225.90308370044 633.753432411201 0.101793012819358 0.100205177953294 129.019328652861 0 129.019 "Monomethyl fumarate" NA NA NA NA +M129T41 M129.0193T0.68 129.019289670492 129.019066952736 129.019508311901 0.684391666666667 0.583875599898232 0.754893269604384 442 434 0 1 2 98 0 150282.9030837 Inf 0 1 1 1 0.554545566275288 0.219676651785773 1 147921.762977134 82029.3578145936 0.554545566275288 150605.533461858 33084.5193313112 0.219676651785773 0.396138144717797 129.019289670492 0 129.019 "Monomethyl fumarate" NA NA NA NA +M129T655 M129.0194T10.91 129.019350826481 129.018308152469 129.020351385084 10.9148583333333 10.7286666666667 11.1218333333333 472 395 0 0 0 100 0 4610.49779735683 Inf 0 0 0 0 0.883442257312533 0.0950414737318468 1 4610.49779735683 4073.10858143138 0.883442257312533 4610.49779735683 438.188505298227 0.0950414737318468 0.107580855392821 129.019350826481 0 129.019 "Monomethyl fumarate" NA NA NA NA +M129T760 M129.0557T12.66 129.055660702505 129.054699707279 129.056301271215 12.6612166666667 12.5926950086352 12.6957666666667 377 377 0 2 4 96 0 3976.88546255507 Inf 0 0 0 0 1.19029050037922 0.26385481181936 1 3976.88546255507 4733.64898717552 1.19029050037922 3976.88546255507 1049.32036534962 0.26385481181936 0.22167261835266 129.055660702505 0 129.056 "4-methyl-2-oxopentanoic acid" NA NA NA NA +M129T680 M129.0921T11.33 129.092094471459 129.091030787067 129.092597307501 11.3273 11.2408 11.3605 393 390 0 0 0 100 0 3395.39427312775 Inf 0 1 1 1 0.785446092784201 0.0862743193179468 1 3910.36666682349 3071.38221981009 0.785446092784201 3394.24060444611 292.835797749924 0.0862743193179468 0.109841171928333 129.092094471459 0 129.092 "2-METHYLHEXANOIC ACID" NA NA NA NA +M130T157 M130.0227T2.62 130.02273478546 130.022228407252 130.023205215157 2.61946666666667 2.48255 2.73966666666667 459 421 0 0 0 100 0 3957.20484581498 Inf 0 1 1 0 0.593157584327298 0.115544873624984 1 4195.17545196231 2488.40013691515 0.593157584327298 3960.42267824618 457.606537859477 0.115544873624984 0.194796250908642 130.02273478546 0 0 NA NA NA NA NA +M130T42 M130.0227T0.7 130.022692801268 130.022076869985 130.023209075964 0.7031 0.583875599898232 0.874583333333333 710 438 0 0 0 100 0 8255.21585903084 Inf 0 1 1 1 0.499718614845945 0.162453921966646 1 7691.3971158075 3843.53431294142 0.499718614845945 8281.95775214798 1345.43651839851 0.162453921966646 0.325090795380372 130.022692801268 0 0 NA NA NA NA NA +M130T60 M130.0227T0.99 130.022718596684 130.022401379844 130.023009512851 0.993083333333333 0.924978341968547 1.25081666666667 475 414 0 1 2 98 0 5150.25991189427 Inf 1 1 0 1 0.512159070500425 0.177994187622576 1 4998.7526031767 2560.15648690456 0.512159070500425 5147.40331580641 916.207871562718 0.177994187622576 0.34753692334036 130.022718596684 0 0 NA NA NA NA NA +M130T53 M130.0509T0.89 130.050941431605 130.050646530502 130.05119430891 0.891416666666667 0.822328341968547 0.90895 448 448 0 0 0 100 0 15863.2202643172 Inf 0 0 0 1 0.450240357620747 0.0648635313703454 1 15626.9615366089 7035.88875076844 0.450240357620747 15859.9125866811 1028.72993759712 0.0648635313703454 0.144064232076197 130.050941431605 0 130.051 "4-hydroxypyrrolidine-2-carboxylic acid" NA NA NA NA +M130T782 M130.0662T13.04 130.066218668089 130.065240362089 130.066671182949 13.0368 12.9689783419685 13.22545 439 437 0 0 0 100 0 16016.8634361233 Inf 0 0 0 1 0.830762779337356 0.0525667623401917 1 16743.6443317134 13909.9965012504 0.830762779337356 16020.7178751616 842.157269062883 0.0525667623401917 0.0632752978920417 130.066218668089 0 130.066 1,2-dihydroisoquinoline NA NA NA NA +M131T28 M130.9836T0.46 130.98364861504 130.983157632961 130.984255107498 0.462683333333333 0.377495008635214 0.60065 411 408 0 0 0 100 0 52085.0110132159 Inf 1 1 1 1 0.452417000434113 0.185227441638049 1 50144.2639617198 22686.1174905376 0.452417000434113 51936.7678775591 9620.11464090946 0.185227441638049 0.409417509643349 130.98364861504 0 0 NA NA NA NA NA +M131T59_1 M130.9986T0.98_1 130.998587989954 130.997791463172 130.998957732421 0.97695 0.924978341968547 1.11221666666667 410 409 0 2 4 96 0 11244.1343612335 Inf 0 1 0 1 0.603737269428785 0.226488634182518 1 10946.1748244981 6608.61369923258 0.603737269428785 11207.4993123767 2538.3712118617 0.226488634182518 0.375144364363668 130.998587989954 0 130.999 "Epoxysuccinic acid" NA NA NA NA +M131T128 M131.035T2.14 131.034973148144 131.034478817109 131.035487006369 2.13915 2.0552227088414 2.1917 386 386 0 1 2 98 0 15015.7665198238 Inf 0 1 0 0 0.955907570303274 0.168722823920746 1 16020.3234368203 15313.9484519635 0.955907570303274 15020.4605645623 2534.29452304316 0.168722823920746 0.176505374747912 131.034973148144 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +M131T39 M131.035T0.65 131.034951361404 131.034704606966 131.03545547419 0.650466666666667 0.565695008635214 0.686133333333333 446 446 0 0 0 100 0 29645.2907488987 Inf 1 0 1 1 0.422281741631677 0.0301370757186857 1 28955.3605346896 12227.3200761619 0.422281741631677 29643.0085979523 893.35359464614 0.0301370757186857 0.0713672241717992 131.034951361404 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +M131T170 M131.035T2.84 131.034979249853 131.034367308322 131.036221726323 2.84116666666667 2.75663937550807 3.04285 349 345 0 1 2 98 0 6855.37224669604 Inf 0 0 0 0 1.61993965706822 0.207440051908977 1 6855.37224669604 11105.2893663878 1.61993965706822 6855.37224669604 1422.07877470999 0.207440051908977 0.128054184613521 131.034979249853 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +M132T41 M132.0302T0.69 132.030198888683 132.029908235742 132.030662777059 0.6862 0.581683333333333 0.720533333333333 466 442 0 1 2 98 0 58556.8524229075 Inf 0 0 1 0 0.510415547549129 0.182443617525818 1 56459.9676986555 28818.0453275154 0.510415547549129 58571.8578410024 10686.0616297204 0.182443617525818 0.357441340495721 132.030198888683 0 132.03 (2S)-2-ammoniobutanedioate NA NA NA NA +M132T427 M132.0455T7.12 132.045477571602 132.044819477081 132.046739993629 7.11724166666667 6.9987 7.35823333333333 456 442 0 0 0 100 0 6996.65198237885 Inf 1 1 1 1 0.429089715565096 0.046386022758343 1 7154.09440827326 3069.74833477182 0.429089715565096 6999.19635950329 324.664881622031 0.046386022758343 0.108103319831971 132.045477571602 7.6 132.046 1H-Indol-3-ol NA NA NA NA +M132T817 M132.0455T13.62 132.045480896382 132.044331565651 132.045834107573 13.619825 13.3119166666667 13.8084666666667 464 450 0 0 0 100 0 19014.5110132159 Inf 1 1 0 1 0.584121191630756 0.0484112193039212 1 19776.0783213904 11551.6264348737 0.584121191630756 19008.200077539 920.210142526554 0.0484112193039212 0.082878724479703 132.045480896382 7.6 132.046 1H-Indol-3-ol NA NA NA NA +M132T867 M132.0455T14.46 132.045480573064 132.044365157711 132.046376712406 14.4558916666667 14.2532 14.8666833333333 456 442 0 0 0 100 0 5246.80396475771 Inf 1 0 0 0 0.719267944192559 0.0802798332126144 1 5421.6957240756 3899.65193749344 0.719267944192559 5252.65886861603 421.682577895255 0.0802798332126144 0.111613250473348 132.045480573064 7.6 132.046 1H-Indol-3-ol NA NA NA NA +M133T50 M132.9463T0.84 132.946260453967 132.945928944332 132.947201233014 0.839033333333333 0.63485 0.926 511 374 0 0 0 100 0 4511.00660792952 Inf 0 0 0 0 0.670089803597446 0.106492522112084 1 4511.00660792952 3022.77953193427 0.670089803597446 4511.00660792952 480.388470942691 0.106492522112084 0.158922761606531 132.946260453967 0 0 NA NA NA NA NA +M133T46 M133.0142T0.77 133.014226302719 133.013393832726 133.01550585032 0.771616666666667 0.599895008635214 1.19971666666667 791 431 0 0 0 100 0 17161.2378854626 Inf 1 0 0 0 0.761722889398299 0.0903323492484088 1 17715.776861032 13494.5127385208 0.761722889398299 17194.4709820607 1553.21695789314 0.0903323492484088 0.11858951661511 133.014226302719 0 0 NA NA NA NA NA +M133T51 M133.0506T0.86 133.050598972757 133.050329760926 133.050821713639 0.855858333333333 0.770995008635214 0.8915 450 450 0 0 0 100 0 23199.4030837004 Inf 1 1 1 0 0.599869853494491 0.0480615508879057 1 22784.3718358582 13667.6577951402 0.599869853494491 23187.1136191495 1114.4086411504 0.0480615508879057 0.0801199637020051 133.050598972757 0 133.051 3,4,5-trihydroxypentanal NA NA NA NA +M134T427 M134.0611T7.12 134.061135633436 134.060704290434 134.06152225304 7.117525 6.9993227088414 7.20428333333333 450 450 0 0 0 100 0 411345.645374449 Inf 1 1 1 1 0.407578433219159 0.015536693260247 1 412357.66870129 168068.092535177 0.407578433219159 411278.46767147 6389.90739675606 0.015536693260247 0.03811951760434 134.061135633436 0 134.061 dihydrobenzoxazine NA NA NA NA +M135T49 M134.8946T0.82 134.894624075195 134.894351112309 134.894979630691 0.821916666666667 0.684783333333333 0.959633333333333 592 450 0 0 0 100 0 17583.1696035242 Inf 1 0 1 0 0.162354767398673 0.0502198204086483 1 17095.0121264536 2775.45671746787 0.162354767398673 17565.3307119696 882.127753773631 0.0502198204086483 0.30932150138425 134.894624075195 0 0 NA NA NA NA NA +M135T509 M134.8947T8.49 134.894651180652 134.893739417864 134.895351691174 8.48768333333333 8.19625 8.74491666666667 501 383 0 2 4 96 0 1367.51982378855 Inf 1 0 0 0 0.520779508484049 0.268711457448369 1 1369.11919552117 713.009221699591 0.520779508484049 1358.95463847281 365.166681510249 0.268711457448369 0.515979321518561 134.894651180652 0 0 NA NA NA NA NA +M135T40_1 M135.0298T0.67_1 135.029844445934 135.029567121242 135.030126458475 0.667933333333333 0.599895008635214 0.7034 451 451 0 0 0 100 0 1161933.46255507 Inf 0 0 0 0 0.444296232737937 0.0433936249103488 1 1161933.46255507 516242.660105362 0.444296232737937 1161933.46255507 50420.5048448973 0.0433936249103488 0.0976682260908209 135.029844445934 0 135.030 "Erythronic acid" NA NA NA NA +M135T62 M135.03T1.03 135.029951199464 135.029400867614 135.031092877474 1.02645 0.806308933231565 1.23353333333333 721 411 0 0 0 100 0 24467.704845815 Inf 1 0 0 1 0.643649822920249 0.0478635917508345 1 23261.3847786775 14972.1861936755 0.643649822920249 24425.3256760345 1169.08381653889 0.0478635917508345 0.0743627824422863 135.029951199464 0 135.030 "Erythronic acid" NA NA NA NA +M135T809 M135.0452T13.48 135.045150237694 135.04384347794 135.045606397647 13.4830333333333 13.2948166666667 13.7383166666667 449 442 1 0 0 100 13.5625 3855.6563876652 284.288028583609 0 0 0 1 0.723801186282723 0.116322109870212 1 3851.59144131565 2787.78645430065 0.723801186282723 3856.44983726267 448.59038167903 0.116322109870212 0.160710029321195 135.045150237694 0 135.045 "2-Methylbenzoic acid" NA NA NA NA +M135T426 M135.0645T7.1 135.064469367025 135.064048175645 135.064844428414 7.10234166666667 6.9993227088414 7.18806666666667 450 450 0 0 0 100 0 36452.3832599119 Inf 1 1 1 1 0.41658604581961 0.0330034016625453 1 37195.965032264 15495.3199932353 0.41658604581961 36466.5736446415 1203.52097725089 0.0330034016625453 0.0792234929463682 135.064469367025 0 135.064 Tetravinylsilane NA NA NA NA +M135T746 M135.0815T12.44 135.081524328304 135.080404637527 135.082218849479 12.4408166666667 12.2810333333333 12.5776 410 390 0 1 2 98 0 7034.86784140969 Inf 0 0 0 1 0.962919065034407 0.175723008690881 1 7582.25463541351 7301.09754438517 0.962919065034407 7032.68428232324 1235.80444126291 0.175723008690881 0.182489904989681 135.081524328304 0 135.082 "acetone benzene" NA NA NA NA +M136T49 M135.8948T0.82 135.894759459413 135.894146382162 135.895726713809 0.823008333333333 0.669408933231565 1.33626666666667 610 425 0 2 4 96 0 2055.23788546255 Inf 1 1 0 1 0.349325797798015 0.262592826526211 1 1930.3627866969 674.325520502495 0.349325797798015 2040.82954601035 535.90719894506 0.262592826526211 0.751713237846939 135.894759459413 0 0 NA NA NA NA NA +M136T40 M136.0333T0.67 136.033298584154 136.032979547779 136.033576943359 0.667933333333333 0.599895008635214 0.7034 445 445 0 0 0 100 0 54870.0066079295 Inf 1 1 0 0 0.478625390104303 0.0576127892450983 1 58318.6443632776 27912.7839087278 0.478625390104303 54842.16104079 3159.60986578878 0.0576127892450983 0.120371360225046 136.033298584154 0 0 NA NA NA NA NA +M136T427_1 M136.0404T7.12_1 136.040405780758 136.039595655291 136.041232737371 7.11671666666667 6.91221666666667 7.3406 399 347 0 3 6 94 0 1797.9295154185 Inf 0 0 0 0 1.09551096423822 0.290885331421985 1 1797.9295154185 1969.65149706847 1.09551096423822 1797.9295154185 522.991322965879 0.290885331421985 0.265524801592705 136.040405780758 0 136.040 "Biguanide Hydrochloride" NA NA NA NA +M137T49 M136.8918T0.82 136.891762150709 136.891401503917 136.89211610858 0.82195 0.6688 0.958866666666667 591 450 0 0 0 100 0 6150.83480176211 Inf 1 0 1 1 0.165138207140797 0.0551067875729015 1 5905.35552061041 975.199823202613 0.165138207140797 6131.72484691832 337.89965859461 0.0551067875729015 0.333701016421459 136.891762150709 0 0 NA NA NA NA NA +M137T50 M136.9176T0.84 136.917627740804 136.916533911602 136.918419995285 0.840066666666667 0.652308933231565 1.09688333333333 493 378 0 1 2 98 0 2413.01101321586 Inf 0 0 1 0 0.667596374552509 0.194280005413578 1 2299.15997333822 1534.91086271684 0.667596374552509 2405.62900741472 467.365616583591 0.194280005413578 0.291014170866047 136.917627740804 0 0 NA NA NA NA NA +M137T703 M137.0244T11.72 137.024418210974 137.023330071515 137.024846872435 11.7218666666667 11.6353166666667 11.9616166666667 491 449 0 0 0 100 0 47147 Inf 0 0 0 0 0.852848726832081 0.0897095237527443 1 47147 40209.2589239521 0.852848726832081 47147 4229.53491637063 0.0897095237527443 0.105188084276061 137.024418210974 0 137.024 4-hydroxybenzoate NA NA NA NA +M137T531 M137.0244T8.84 137.024410593519 137.023623111915 137.024931111696 8.84493333333333 8.74248333333333 8.91398333333333 344 338 0 1 2 98 0 2627.79955947137 Inf 0 0 0 0 1.18366468477221 0.223140048939204 1 2627.79955947137 3110.43353720621 1.18366468477221 2627.79955947137 586.367322302861 0.223140048939204 0.188516268002156 137.024410593519 0 137.024 4-hydroxybenzoate NA NA NA NA +M137T728 M137.0244T12.13 137.024422732564 137.023333849431 137.024946818411 12.1302 12.02885 12.3024333333333 353 351 0 0 0 100 0 16790.359030837 Inf 0 0 0 0 1.41661291704077 0.0826909229721307 1 16790.359030837 23785.4394848358 1.41661291704077 16790.359030837 1388.41028529336 0.0826909229721307 0.0583722779719303 137.024422732564 0 137.024 4-hydroxybenzoate NA NA NA NA +M137T40 M137.0345T0.67 137.034535577572 137.034037924526 137.035862857061 0.667733333333333 0.480733333333333 0.703333333333333 469 431 0 1 2 98 0 13945.7444933921 Inf 1 1 1 1 0.520759867588094 0.177717931155409 1 15560.374728563 8103.21868326758 0.520759867588094 13908.4247963835 2471.77648044388 0.177717931155409 0.341266564911218 137.034535577572 0 137.035 trans-urocanate NA NA NA NA +M137T127_2 M137.0356T2.12_2 137.035623676867 137.035268886922 137.036126083388 2.12339166666667 2.0552227088414 2.24258333333333 352 351 0 3 6 94 0 13668.7444933921 Inf 1 1 1 0 0.897741400707766 0.285000903424812 1 13645.2726327091 12249.9261663276 0.897741400707766 13634.4250347867 3885.82345259209 0.285000903424812 0.317464364682438 137.035623676867 0 137.036 "Nicotinamide N-oxide" NA NA NA NA +M137T587_2 M137.0608T9.79_2 137.060782644011 137.059843133043 137.061258670659 9.78606666666667 9.65013333333333 9.97566666666667 365 362 0 0 0 100 0 10170.7158590308 Inf 0 0 0 0 1.08931877841164 0.0980181096478859 1 10170.7158590308 11079.1517751314 1.08931877841164 10170.7158590308 996.914342267977 0.0980181096478859 0.0899811070830969 137.060782644011 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +M137T529 M137.0608T8.81 137.060788182111 137.059942162044 137.061348384085 8.81124166666667 8.71023937550807 8.96728333333333 360 356 0 3 6 94 0 6095.63656387665 Inf 0 0 0 0 1.13159744174316 0.297460892703874 1 6095.63656387665 6897.80674147887 1.13159744174316 6095.63656387665 1813.21349388913 0.297460892703874 0.262868120526725 137.060788182111 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +M137T710 M137.0608T11.84 137.060803909545 137.05634002301 137.061497476367 11.8402166666667 11.5993 11.92625 337 327 0 2 4 96 0 1662.71145374449 Inf 0 0 0 0 1.18630533816897 0.25836438354517 1 1662.71145374449 1972.48347341177 1.18630533816897 1662.71145374449 429.585419760189 0.25836438354517 0.217789109795248 137.060803909545 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +M137T907 M137.0608T15.11 137.060802527122 137.059645762357 137.061679139658 15.1084333333333 14.9878666666667 15.6899166666667 433 366 0 0 0 100 0 6990.05066079295 Inf 0 0 0 0 1.47538715506413 0.0706296266830976 1 6990.05066079295 10313.0309581814 1.47538715506413 6990.05066079295 493.704668667746 0.0706296266830976 0.0478719273383045 137.060802527122 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +M138T703 M138.0278T11.72 138.027809787031 138.02669415274 138.029191636184 11.7218666666667 11.5315 11.90815 449 404 0 2 4 96 0 3727.02863436123 Inf 0 0 0 0 0.873053939633231 0.233719811851736 1 3727.02863436123 3253.89703235493 0.873053939633231 3727.02863436123 871.080431188938 0.233719811851736 0.267703748006591 138.027809787031 0 0 NA NA NA NA NA +M138T158 M138.0309T2.63 138.030875646073 138.028075347558 138.031373635825 2.63475 2.56739500863521 2.92758333333333 382 374 0 1 2 98 0 3399.79515418502 Inf 1 1 0 1 0.993830844792644 0.182156714542053 1 4182.01546908873 4156.21596658035 0.993830844792644 3407.06250471613 620.619312098508 0.182156714542053 0.183287443226879 138.030875646073 0 138.031 5-Hydroxypyrazinamide NA NA NA NA +M138T101 M138.056T1.68 138.056025483599 138.055647385134 138.056423226816 1.67823333333333 1.61035604217474 1.86686666666667 432 428 0 0 0 100 0 13910.0176211454 Inf 0 0 0 0 0.889703842567239 0.0814682525850718 1 13910.0176211454 12375.796127711 0.889703842567239 13910.0176211454 1133.22482902227 0.0814682525850718 0.0915678326733931 138.056025483599 0 138.056 3,4-Dihydroxybenzylamine NA NA NA NA +M138T438 M138.056T7.3 138.05604734104 138.054870262528 138.056739216056 7.30496666666667 7.1875227088414 7.52933333333333 411 406 0 0 0 100 0 11721.2577092511 Inf 0 1 1 0 0.815883668631211 0.0678787901134475 1 12889.6334932103 10516.4414617521 0.815883668631211 11726.6073578265 795.987919584717 0.0678787901134475 0.0831966525660775 138.05604734104 0 138.056 3,4-Dihydroxybenzylamine NA NA NA NA +M139T59_1 M138.9706T0.98_1 138.970643476611 138.970374838016 138.971703058116 0.976916666666667 0.737858933231565 1.18123333333333 642 448 0 0 0 100 0 16380.627753304 Inf 0 1 0 0 0.578773452365578 0.0554467359058782 1 17143.0355053955 9921.93384348342 0.578773452365578 16387.8023262985 908.650147664009 0.0554467359058782 0.0958004132346686 138.970643476611 0 138.971 "SULFOACETIC ACID" NA NA NA NA +M139T424 M139.0401T7.07 139.040075066414 139.039301954387 139.040646952625 7.06773333333333 6.9306 7.32406666666667 377 344 0 2 4 96 0 1638.21365638767 Inf 0 1 0 1 0.925088302848652 0.233667677363253 1 1613.60772944382 1492.72963589465 0.925088302848652 1642.83389456336 383.877180436249 0.233667677363253 0.252589592413733 139.040075066414 0 139.040 "Ethyl maltol" NA NA NA NA +M141T153 M141.0193T2.55 141.019322696379 141.01861932813 141.020055613682 2.55091666666667 2.1402 2.68656666666667 488 414 0 0 0 100 0 4649.09691629956 Inf 0 0 0 0 1.26127415060263 0.139905258816522 1 4649.09691629956 5863.78576417506 1.26127415060263 4649.09691629956 650.433107337986 0.139905258816522 0.110923750201077 141.019322696379 0 141.02 (3-Chlorophenyl)hydrazine NA NA NA NA +M141T822 M141.0921T13.71 141.092096961857 141.090971715362 141.092837255712 13.7051666666667 13.4818833333333 13.7384166666667 414 409 0 3 6 94 0 4169.16960352423 Inf 0 1 0 0 0.864100879301237 0.271638999475262 1 4248.96572915976 3671.53502268777 0.864100879301237 4170.4992375702 1132.87024020591 0.271638999475262 0.314360285913522 141.092096961857 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +M141T756 M141.0921T12.59 141.092095432004 141.091094460691 141.092622210004 12.5947166666667 12.5242783419685 12.6265166666667 419 419 0 0 0 100 0 11990.7202643172 Inf 0 1 1 0 0.744739818234715 0.0595171256592142 1 13120.8274212636 9771.60262880091 0.744739818234715 12002.8428161294 714.374704155371 0.0595171256592142 0.0799166691533829 141.092095432004 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +M141T743 M141.0921T12.39 141.0920814015 141.091022819015 141.092535684406 12.3880833333333 12.3373227088414 12.40665 395 395 0 2 4 96 0 6803.59471365639 Inf 0 1 0 1 0.738062341198255 0.232493093691025 1 6945.22412110713 5126.00837497092 0.738062341198255 6798.07335550617 1580.50510556016 0.232493093691025 0.315004682820653 141.0920814015 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +M141T679 M141.0921T11.31 141.092107002221 141.090956446877 141.093067942986 11.3103583333333 11.1206333333333 11.46555 444 422 0 0 0 100 0 15398.2378854626 Inf 1 1 0 0 0.849421353778823 0.0555911789489334 1 16802.3603804805 14272.2837010674 0.849421353778823 15373.9991166464 854.658736054236 0.0555911789489334 0.065445939993885 141.092107002221 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +M142T60 M142.0258T0.99 142.025769226635 142.024636538305 142.026920812447 0.99285 0.840408933231565 1.24963333333333 421 388 0 3 6 94 0 3246.08810572687 Inf 1 1 0 0 0.620777505300067 0.297228242036423 1 3091.752412859 1919.29034986008 0.620777505300067 3247.46891378984 965.239476313687 0.297228242036423 0.478799955698702 142.025769226635 0 142.026 Isouramil NA NA NA NA +M142T797 M142.0662T13.28 142.066205483636 142.065138862406 142.066976428529 13.2778166666667 13.2255616753019 13.4135 443 442 0 0 0 100 0 76437.2621145374 Inf 0 1 1 0 0.790909172614264 0.0385857485715968 1 80513.5875069873 63678.9348793575 0.790909172614264 76394.8083723269 2947.75086802993 0.0385857485715968 0.048786573613827 142.066205483636 0 142.066 8-METHYLQUINOLINE NA NA NA NA +M142T835 M142.0662T13.91 142.066207611956 142.065642784352 142.066577608707 13.9093833333333 13.8595255998982 14.0988333333333 243 242 0 0 0 100 0 5846.44933920705 Inf 0 0 0 0 1.76242770878821 0.0745187741207582 1 5846.44933920705 10303.944313445 1.76242770878821 5846.44933920705 435.670237716826 0.0745187741207582 0.042281889775777 142.066207611956 0 142.066 8-METHYLQUINOLINE NA NA NA NA +M143T38 M143.0349T0.63 143.034940832935 143.034657221413 143.035248929316 0.6342 0.565695008635214 0.669016666666667 437 437 0 1 2 98 0 31448.7400881057 Inf 1 0 0 0 0.580248559981965 0.17340909988932 1 30023.7791940155 17421.254642544 0.580248559981965 31467.2131813023 5456.70111379497 0.17340909988932 0.298853132689738 143.034940832935 0 143.035 3,6-Dimethyl-1,4-dioxane-2,5-dione NA NA NA NA +M143T891 M143.1077T14.85 143.107734773314 143.106446861247 143.108274275893 14.8505666666667 14.7823950086352 15.0574166666667 381 378 0 3 6 94 0 11159.5814977974 Inf 0 0 1 0 0.867737747739852 0.272952831985943 1 11314.1070000949 9817.67772595006 0.867737747739852 11138.5242512835 3040.29173853194 0.272952831985943 0.314556826295604 143.107734773314 0 143.108 6-hydroxy-6-methylheptan-3-one NA NA NA NA +M144T50 M144.0302T0.84 144.030210547585 144.029840033959 144.030481432892 0.838941666666667 0.701983333333333 0.8745 452 450 0 0 0 100 0 23087.8215859031 Inf 0 0 0 0 0.397760578155023 0.045531241612912 1 23087.8215859031 9183.42526234883 0.397760578155023 23087.8215859031 1051.21718294356 0.045531241612912 0.114468964783048 144.030210547585 0 144.03 5-amino-2,5-dioxopentanoate NA NA NA NA +M144T640 M144.0455T10.66 144.045472448695 144.04439316324 144.045965947406 10.6602166666667 10.5579727088414 10.9495833333333 692 447 0 0 0 100 0 20322.845814978 Inf 0 0 0 0 1.00902968263228 0.0821676036721377 1 20322.845814978 20506.3546628719 1.00902968263228 20322.845814978 1669.87954041507 0.0821676036721377 0.0814322958842848 144.045472448695 6.9 144.046 4-Hydroxyquinoline NA NA NA NA +M144T73 M144.0666T1.22 144.066563468041 144.0655037853 144.066941274125 1.21518333333333 0.9759 1.23395 503 444 0 1 2 98 0 9942.99339207048 Inf 0 0 0 0 0.593682114364809 0.171906866861228 1 9942.99339207048 5902.97734011973 0.593682114364809 9942.99339207048 1709.26884125273 0.171906866861228 0.289560461232952 144.066563468041 0 144.067 allysine NA NA NA NA +M145T50_1 M145.0142T0.84_1 145.014226709202 145.013883454012 145.01459425203 0.8386 0.7706 0.994342266564898 645 408 0 0 0 100 0 10735.4207048458 Inf 0 0 0 0 0.961904594023692 0.167268912268375 1 10735.4207048458 10326.4504947683 0.961904594023692 10735.4207048458 1795.70214404295 0.167268912268375 0.173893453994935 145.014226709202 0 0 NA NA NA NA NA +M145T762 M145.0619T12.7 145.061876787659 145.060861731699 145.062330981529 12.6958333333333 12.6269283419685 12.7315333333333 443 443 0 0 0 100 0 14912.449339207 Inf 0 1 1 0 0.814749209824016 0.0787067355091813 1 15772.7647361295 12850.8476055016 0.814749209824016 14938.6359310225 1175.77126709094 0.0787067355091813 0.0966024079068229 145.061876787659 0 145.062 L-glutamine NA NA NA NA +M145T802 M145.0619T13.36 145.061875949187 145.060892595199 145.062334301724 13.36215 13.2940116753019 13.5169 403 402 0 1 2 98 0 8387.62775330396 Inf 0 1 0 0 1.01473140837341 0.183390898025354 1 8561.054889691 8687.17128537818 1.01473140837341 8394.10976938545 1539.40332873099 0.183390898025354 0.180728512502955 145.061875949187 0 145.062 L-glutamine NA NA NA NA +M145T679 M145.0619T11.31 145.061872799067 145.060727405021 145.062316960947 11.3090166666667 11.2411783419685 11.3286333333333 438 438 0 0 0 100 0 62337.0682819383 Inf 0 0 1 0 0.949856511034723 0.0593156299454129 1 65145.6642442745 61879.0333481061 0.949856511034723 62378.8431137619 3700.04037455887 0.0593156299454129 0.0624469372545519 145.061872799067 0 145.062 L-glutamine NA NA NA NA +M145T508_2 M145.0618T8.47_2 145.061844533948 145.060881401576 145.062331825544 8.46923333333333 8.28206666666667 8.53876666666667 453 450 0 0 0 100 0 942743.273127753 Inf 1 0 1 1 0.354375758733033 0.0156322822328265 1 939835.691083976 333054.986112268 0.354375758733033 942612.978058428 14735.1921093345 0.0156322822328265 0.0441121658228406 145.061844533948 0 145.062 L-glutamine NA NA NA NA +M146T428 M146.0247T7.13 146.024740147218 146.023967790001 146.025274552514 7.13404166666667 6.96508937550807 7.39125 508 419 0 1 2 98 0 1730.38325991189 Inf 1 1 1 1 0.445277755582176 0.181548659218983 1 1629.66284190859 725.652612600728 0.445277755582176 1713.66346440351 311.113304315014 0.181548659218983 0.40772002855076 146.024740147218 0 146.025 Isatin NA NA NA NA +M146T40 M146.0459T0.67 146.045853315643 146.045533792453 146.046332338677 0.66915 0.514361675301881 0.754583333333333 633 446 0 0 0 100 0 16687.6079295154 Inf 0 0 0 0 0.635673735454748 0.128348143232345 1 16687.6079295154 10607.8740683593 0.635673735454748 16687.6079295154 2141.82349274267 0.128348143232345 0.201908834790111 146.045853315643 0 146.046 "DL-Glutamic acid" NA NA NA NA +M146T646 M146.0459T10.76 146.045904482276 146.044836671441 146.046369666609 10.7624166666667 10.6948060421747 10.7982 423 423 0 0 0 100 0 12523.1563876652 Inf 0 0 0 0 0.853877910918397 0.0947173899822916 1 12523.1563876652 10693.2466144039 0.853877910918397 12523.1563876652 1186.16068737971 0.0947173899822916 0.110926150883113 146.045904482276 0 146.046 "DL-Glutamic acid" NA NA NA NA +M146T508 M146.0651T8.47 146.065090385452 146.064264472369 146.065500728637 8.469 8.3509227088414 8.53876666666667 449 449 0 0 0 100 0 54049.2753303965 Inf 1 0 1 1 0.371209892681042 0.0245744620066708 1 54433.5125881604 20206.2583661032 0.371209892681042 54041.955054499 1328.051971253 0.0245744620066708 0.0662009889585193 146.065090385452 0 146.065 "S-Methyl diethylthiocarbamate" NA NA NA NA +M147T28 M146.9612T0.46 146.96120452659 146.960946937898 146.96155633725 0.462683333333333 0.342566666666667 0.600616666666667 447 443 0 0 0 100 0 86553.0660792952 Inf 1 1 1 1 0.358975570218467 0.0794230130936755 1 82897.6013389052 29758.2137103766 0.358975570218467 86192.612997898 6845.67703071016 0.0794230130936755 0.221249075655315 146.96120452659 0 146.961 whewellite NA NA NA NA +M147T508 M147.0664T8.47 147.066373068996 147.065667650734 147.066957324368 8.46773333333333 8.3336 8.6251 453 442 0 0 0 100 0 6965.63876651982 Inf 1 0 1 1 0.383931071429866 0.056793491043705 1 6952.36770547875 2669.22998213885 0.383931071429866 6952.19428124747 394.839383646125 0.056793491043705 0.147926269244608 147.066373068996 0 147.066 3,5-dihydroxy-3-methylpentanoate NA NA NA NA +M148T647 M148.0404T10.78 148.040388097455 148.039242703506 148.04084747459 10.7799166666667 10.6948060421747 10.91665 451 445 0 0 0 100 0 14504.1167400881 Inf 0 0 0 1 0.877464472718209 0.0847518351741717 1 15103.8059188375 13253.0530966109 0.877464472718209 14507.2100388239 1229.51267404749 0.0847518351741717 0.0965871984669961 148.040388097455 0 148.04 "serine borate" NA NA NA NA +M148T427 M148.0404T7.12 148.040397492397 148.039892276748 148.040858615798 7.11789166666667 6.99905 7.20401666666667 450 443 0 0 0 100 0 6996.11453744493 Inf 1 0 1 1 0.398090490803945 0.0544909141798029 1 6862.31968602421 2731.82421186295 0.398090490803945 6993.24978017555 381.068573609472 0.0544909141798029 0.136880722947585 148.040397492397 0 148.04 "serine borate" NA NA NA NA +M148T569 M148.0404T9.48 148.0403867124 148.039453413068 148.041001959247 9.47761666666667 9.27285 9.65131666666667 423 404 0 0 0 100 0 12955.436123348 Inf 0 0 0 0 1.02534850051457 0.106123256299905 1 12955.436123348 13283.8370025871 1.02534850051457 12955.436123348 1374.8730681951 0.106123256299905 0.103499694247026 148.0403867124 0 148.04 "serine borate" NA NA NA NA +M149T40 M149.0455T0.67 149.045499482345 149.045196041755 149.045800298209 0.669166666666667 0.599895008635214 0.703433333333333 449 449 0 0 0 100 0 340238.171806167 Inf 1 0 1 1 0.469603290001548 0.0270768899919651 1 339104.672128262 159244.669686328 0.469603290001548 340249.381481392 9212.8950722058 0.0270768899919651 0.0576590721753159 149.045499482345 6.7 149.046 D-Xylose NA NA NA NA +M149T52 M149.0455T0.87 149.045509053546 149.045050664964 149.047126009546 0.872983333333333 0.788095008635214 1.09676666666667 350 345 0 2 4 96 0 5782.95814977974 Inf 1 0 0 0 1.02839503108652 0.275852395710297 1 6160.11012133863 6335.02663973039 1.02839503108652 5772.03859978753 1592.2306758837 0.275852395710297 0.268235830951901 149.045509053546 0 149.046 D-Xylose NA NA NA NA +M149T762 M149.0608T12.69 149.060821724904 149.059588359984 149.061541810015 12.6949916666667 12.6110227088414 12.8840833333333 404 330 0 1 2 98 0 2320.93832599119 Inf 0 0 0 0 2.92270688772789 0.213707093786081 1 2320.93832599119 6783.42243136609 2.92270688772789 2320.93832599119 496.000984504309 0.213707093786081 0.0731195778418329 149.060821724904 0 149.061 "3,5-DIMETHYLBENZOIC ACID" NA NA NA NA +M150T668 M150.056T11.14 150.056045621875 150.054850590794 150.056598231564 11.13905 11.0712393755081 11.3605 472 441 0 0 0 100 0 21325.8083700441 Inf 0 0 0 0 1.01161444304192 0.137415055307949 1 21325.8083700441 21573.4957566808 1.01161444304192 21325.808370044 2930.48713665633 0.137415055307949 0.135837379797329 150.056045621875 0 150.056 875-74-1 NA NA NA NA +M150T726 M150.056T12.1 150.056034465983 150.054876086514 150.057100219225 12.0954916666667 11.9604166666667 12.4565666666667 436 418 0 0 0 100 0 6093.11894273128 Inf 0 1 1 0 0.802958015485109 0.0943007080178968 1 6339.64041490688 5090.46508644282 0.802958015485109 6101.21321587505 575.348726025166 0.0943007080178968 0.117441642276807 150.056034465983 0 150.056 875-74-1 NA NA NA NA +M150T859 M150.056T14.32 150.056048636459 150.054612525074 150.056789037871 14.3211 14.18375 14.5094666666667 385 381 0 0 0 100 0 7853.30837004405 Inf 0 0 0 0 1.44963426810572 0.123121673314405 1 7853.30837004405 11384.4249312173 1.44963426810572 7853.30837004405 966.912467573843 0.123121673314405 0.0849329213742248 150.056048636459 0 150.056 875-74-1 NA NA NA NA +M150T378 M150.056T6.3 150.056036585634 150.055031790518 150.056428988881 6.29758333333333 6.1781227088414 6.40093333333333 343 343 0 0 0 100 0 40413.4757709251 Inf 0 0 0 1 1.13697165229563 0.0652067054108642 1 43278.7876296141 49206.754680594 1.13697165229563 40428.7232839594 2636.22384931449 0.0652067054108642 0.0573512147635406 150.056036585634 0 150.056 875-74-1 NA NA NA NA +M150T591 M150.056T9.85 150.056046659464 150.055187411303 150.056481303682 9.85475 9.75223333333333 9.95743333333333 105 104 0 0 0 100 0 5961.45814977974 Inf 0 0 0 0 4.63158841581207 0.0716754902561029 1 5961.45814977974 27611.0205078683 4.63158841581207 5961.45814977974 427.290435526703 0.0716754902561029 0.0154753583050267 150.056046659464 0 150.056 875-74-1 NA NA NA NA +M151T70 M151.0261T1.16 151.026110329761 151.025800229839 151.026414924086 1.16333333333333 1.09606167530188 1.19776666666667 418 418 0 1 2 98 0 20353.4008810573 Inf 0 0 0 0 0.899729035160797 0.161839239774878 1 20353.4008810573 18312.5457369546 0.899729035160797 20353.4008810573 3293.97892542363 0.161839239774878 0.179875533021955 151.026110329761 0 151.026 Oxypurinol NA NA NA NA +M151T494 M151.0401T8.23 151.0400615344 151.039246161862 151.040470630236 8.227475 8.1264 8.28250604217474 420 414 0 0 0 100 0 24957.9889867841 Inf 0 0 0 0 1.02783119516931 0.0669995401278525 1 24957.9889867841 25652.5996493089 1.02783119516931 24957.9889867841 1672.17378463055 0.0669995401278525 0.0651853538234125 151.0400615344 0 151.04 Tetramethoxysilane NA NA NA NA +M151T776 M151.0401T12.93 151.040073635793 151.038912236926 151.040566077309 12.9339833333333 12.7829666666667 13.03705 450 445 0 0 0 100 0 5832.37665198238 Inf 0 0 1 0 0.742602216614014 0.093926762055271 1 5998.7536329858 4454.68774477663 0.742602216614014 5835.51780681564 548.111292510069 0.093926762055271 0.126483277256485 151.040073635793 0 151.04 Tetramethoxysilane NA NA NA NA +M151T683 M151.0401T11.38 151.04006056021 151.038894014835 151.040568640833 11.3773833333333 11.2936893755081 11.6863833333333 483 408 0 0 0 100 0 23872.3281938326 Inf 0 0 0 0 2.16979247296947 0.050759993406666 1 23872.3281938326 51797.9980272349 2.16979247296947 23872.3281938326 1211.75922172071 0.050759993406666 0.0233939393001942 151.04006056021 0 151.04 Tetramethoxysilane NA NA NA NA +M151T534 M151.0401T8.9 151.040056611103 151.038468385884 151.040511071645 8.89804166666667 8.76161666666667 8.98215 286 284 0 0 0 100 0 11185.7422907489 Inf 0 0 0 0 2.00766352371784 0.118098581982276 1 11185.7422907489 22457.2067828446 2.00766352371784 11185.7422907489 1321.02030295662 0.118098581982276 0.0588238918459697 151.040056611103 0 151.04 Tetramethoxysilane NA NA NA NA +M151T941 M151.0401T15.69 151.040070962641 151.038862542607 151.040882566363 15.689925 15.4478333333333 15.8113166666667 350 341 0 0 0 100 0 6865.87004405286 Inf 0 0 0 0 1.92706363326631 0.0994674067741797 1 6865.87004405286 13230.9684726268 1.92706363326631 6865.87004405286 682.930288530461 0.0994674067741797 0.0516160468482225 151.040070962641 0 151.04 Tetramethoxysilane NA NA NA NA +M151T397 M151.0401T6.62 151.040063426853 151.039466407066 151.041141287626 6.6226 6.51858333333333 6.87898333333333 324 312 0 0 0 100 0 6492.33039647577 Inf 0 0 0 0 1.26313390099399 0.104786460806091 1 6492.33039647577 8200.68262024232 1.26313390099399 6492.33039647577 680.308324630501 0.104786460806091 0.0829575239201732 151.040063426853 0 151.04 Tetramethoxysilane NA NA NA NA +M152T746 M152.0353T12.44 152.035330185519 152.034040861649 152.036823007303 12.4391333333333 12.2683833333333 12.7983166666667 401 370 0 3 6 94 0 2398.42511013216 Inf 1 0 0 1 0.962929210486968 0.294446324908497 1 2547.51553252385 2453.07712043648 0.962929210486968 2395.09996816106 705.228383413481 0.294446324908497 0.30578190141266 152.035330185519 0 152.035 4-amino-2-hydroxybenzoate NA NA NA NA +M152T682 M152.0434T11.36 152.043434252375 152.041902957011 152.044131678447 11.3617666666667 11.2087833333333 11.6000833333333 233 223 0 2 4 96 0 2010.95594713656 Inf 0 0 0 0 2.40878290623736 0.236437233753938 1 2010.95594713656 4843.95631065892 2.40878290623736 2010.95594713656 475.464861341999 0.236437233753938 0.0981563067147734 152.043434252375 0 0 NA NA NA NA NA +M153T52 M152.9958T0.87 152.995805669595 152.995297747009 152.99620576084 0.873116666666667 0.68445 0.925816666666667 443 412 0 0 0 100 0 5532.56387665198 Inf 1 0 0 1 0.578238538746558 0.0586634428815226 1 5275.51927421232 3050.50855624983 0.578238538746558 5528.38829674324 324.314291072875 0.0586634428815226 0.101451976910233 152.995805669595 0 152.996 "2-Phosphonopropionic acid" NA NA NA NA +M153T663 M153.0193T11.05 153.019332073497 153.018157129344 153.020648015352 11.0537383014689 10.9490666666667 11.1392833333333 432 410 0 0 0 100 0 7818.49339207048 Inf 0 0 0 0 0.972230923635277 0.123409153103938 1 7818.49339207048 7601.381052009 0.972230923635277 7818.49339207048 964.873648064152 0.123409153103938 0.126933992844516 153.019332073497 0 153.02 2-Chlorobenzimidamide NA NA NA NA +M153T425 M153.0193T7.08 153.019321219191 153.018632999115 153.019852176775 7.08448333333333 6.94798937550807 7.34115 421 391 0 1 2 98 0 1992.79955947137 Inf 1 0 0 1 0.714507536690459 0.198804087284461 1 2040.75216117194 1458.13279967469 0.714507536690459 1993.29367055224 396.274928864031 0.198804087284461 0.278239314598843 153.019321219191 0 153.02 2-Chlorobenzimidamide NA NA NA NA +M153T880 M153.0193T14.66 153.019334387551 153.017776360482 153.020382809226 14.6633 14.5421 14.8170333333333 304 287 0 3 6 94 0 1222.67621145374 Inf 0 0 0 0 1.75413130981495 0.299383548854995 1 1222.67621145374 2144.73462427694 1.75413130981495 1222.67621145374 366.049143285602 0.299383548854995 0.170673396672098 153.019334387551 0 153.02 2-Chlorobenzimidamide NA NA NA NA +M153T47 M153.0305T0.79 153.030542948144 153.030238760433 153.031676603815 0.788733333333333 0.719678341968547 0.994083333333333 434 419 0 3 6 94 0 16723.6519823789 Inf 1 1 1 0 0.624406863784813 0.290887118899377 1 15176.1350506802 9476.08289136996 0.624406863784813 16784.022303244 4882.25589133354 0.290887118899377 0.465861501163165 153.030542948144 0 153.031 2-AMINO-4-NITROPHENOL NA NA NA NA +M153T783 M153.0921T13.05 153.092095183619 153.090922322134 153.09297583571 13.05395 12.89965 13.2266333333333 472 438 0 0 0 100 0 9229.94933920705 Inf 0 0 0 0 0.813644300175192 0.0866812554812071 1 9229.94933920705 7509.89567075159 0.813644300175192 9229.94933920705 800.063596750404 0.0866812554812071 0.106534582080331 153.092095183619 0 153.092 cumylhydroperoxide NA NA NA NA +M153T747 M153.0921T12.45 153.092097039672 153.090826335562 153.092822574547 12.45455 12.2683333333333 12.6106333333333 473 439 0 0 0 100 0 30547.7533039648 Inf 0 0 0 0 0.900909685926791 0.0662041431768033 1 30547.7533039648 27520.766834844 0.900909685926791 30547.7533039647 2022.38783346535 0.0662041431768033 0.0734858823375811 153.092097039672 0 153.092 cumylhydroperoxide NA NA NA NA +M154T50 M153.8686T0.84 153.868594755543 153.867921611283 153.869217646564 0.840433333333333 0.703316666666667 1.11386666666667 521 433 0 1 2 98 0 2266.21145374449 Inf 1 0 0 1 0.335919576031197 0.192913457514952 1 2134.83912302995 717.134253103033 0.335919576031197 2254.93688307071 435.00767059116 0.192913457514952 0.574284654065639 153.868594755543 0 0 NA NA NA NA NA +M154T34 M154.0622T0.57 154.062172818381 154.061639197327 154.06276147323 0.566433333333333 0.463783333333333 0.753533333333333 455 450 0 0 0 100 0 52858.0484581498 Inf 0 1 0 0 0.594340767114439 0.0506509496533301 1 54459.3182656945 32367.3929945622 0.594340767114439 52844.9635014649 2676.64758574476 0.0506509496533301 0.0852220686446323 154.062172818381 0 154.062 L-histidine NA NA NA NA +M155T50_2 M154.9282T0.84_2 154.928180054858 154.927589211217 154.928795207975 0.8405 0.634833333333333 1.04541666666667 529 381 0 0 0 100 0 11614.9779735683 Inf 0 0 0 0 0.711909296409854 0.0609624527504684 1 11614.9779735683 8268.81079697895 0.711909296409854 11614.9779735683 708.077545911387 0.0609624527504684 0.0856323313347654 154.928180054858 0 0 NA NA NA NA NA +M155T48 M154.9986T0.81 154.998577168773 154.996196356259 155.001619402559 0.80585 0.65085 0.840166666666667 459 441 0 0 0 100 0 36657.4251101322 Inf 1 0 1 1 0.329833362195268 0.044425301507345 1 36168.0000352797 11929.4130555149 0.329833362195268 36653.1272020647 1628.32622713879 0.044425301507345 0.134690139322669 154.998577168773 0 154.999 "2,5-Furandicarboxylic acid" NA NA NA NA +M155T60 M154.9986T0.99 154.998570652587 154.998245237446 154.999370060781 0.99415 0.924978341968547 1.164 467 444 0 0 0 100 0 14445.3193832599 Inf 0 0 0 0 0.837736160890229 0.0727167495694855 1 14445.3193832599 12101.3664029654 0.837736160890229 14445.3193832599 1050.41667204374 0.0727167495694855 0.086801493076546 154.998570652587 0 154.999 "2,5-Furandicarboxylic acid" NA NA NA NA +M155T35 M155.0462T0.58 155.046181349564 155.045917735188 155.046541526039 0.583483333333333 0.497261675301881 0.703658766580511 360 355 0 3 6 94 0 35122.3017621145 Inf 0 0 1 1 0.867635495934738 0.289435640015211 1 35566.0992752702 30858.4101831632 0.867635495934738 35068.9898015655 10150.215507903 0.289435640015211 0.333591285016976 155.046181349564 0 155.046 "1,3-Dimethylbarbituric acid" NA NA NA NA +M155T810_2 M155.1077T13.5_2 155.107743920382 155.106688426679 155.108311027024 13.4984416666667 13.3972666666667 13.6001666666667 404 401 0 0 0 100 0 5950.66299559471 Inf 1 1 1 1 0.676655406307299 0.0582922690507041 1 6688.25806367501 4525.64597756408 0.676655406307299 5950.9403571547 346.893816403955 0.0582922690507041 0.0861476439962574 155.107743920382 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +M155T823 M155.1077T13.72 155.107749685219 155.106487727372 155.108432385706 13.7209333333333 13.6023166666667 13.73955 403 403 0 2 4 96 0 5116.74889867841 Inf 1 1 1 1 0.706163630127265 0.24301272137119 1 6035.48018396932 4262.03659627295 0.706163630127265 5119.38979771096 1244.07684650165 0.24301272137119 0.344130894035699 155.107749685219 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +M155T738 M155.1078T12.3 155.107753694978 155.106565160098 155.108363194854 12.3026166666667 12.18305 12.4406 473 407 0 0 0 100 0 6755.52643171806 Inf 0 0 0 0 1.28762784841094 0.0878793702401123 1 6755.52643171806 8698.60396415634 1.28762784841094 6755.52643171806 593.671408459816 0.0878793702401123 0.0682490444335795 155.107753694978 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +M155T864 M155.1077T14.41 155.107729189761 155.106605909207 155.108516749187 14.4068 14.3376616753019 14.54225 409 407 0 1 2 98 0 7326.73127753304 Inf 0 1 0 0 0.835636736534693 0.163132333677399 1 7771.14294661459 6493.85253105361 0.835636736534693 7337.99991778816 1197.06505111334 0.163132333677399 0.195219198181609 155.107729189761 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +M155T647 M155.1077T10.78 155.107740393286 155.106484005387 155.108568797595 10.7787833333333 10.7119227088414 10.93385 393 390 0 2 4 96 0 5394.24669603524 Inf 0 1 1 1 0.635284336667847 0.235683283456075 1 5153.01881149356 3273.63213749663 0.635284336667847 5388.69342766932 1270.02496057128 0.235683283456075 0.370988657916967 155.107740393286 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +M156T51 M155.8658T0.86 155.865767058385 155.865012753425 155.86700202748 0.855583333333333 0.703642266564898 1.09688333333333 465 392 0 2 4 96 0 1469.859030837 Inf 1 0 0 1 0.524581714774768 0.269223215535789 1 1346.07117736578 706.124326431432 0.524581714774768 1453.29549009811 391.260884967874 0.269223215535789 0.513215020564302 155.865767058385 0 0 NA NA NA NA NA +M156T125 M156.0414T2.09 156.041441414802 156.040916063866 156.042310828946 2.08898333333333 2.03795893323157 2.20881666666667 354 353 0 1 2 98 0 4797.7422907489 Inf 1 1 1 1 0.948812484282356 0.170996133011913 1 5202.51066278871 4936.207066466 0.948812484282356 4748.07559385517 811.902565797474 0.170996133011913 0.180221208979188 156.041441414802 6.4 156.042 5-Diazo-4-oxo-L-norvaline NA NA NA NA +M157T427_1 M156.9235T7.12_1 156.923472875431 156.922531240599 156.924394386863 7.11706666666667 6.98220604217474 7.37523333333333 436 424 0 0 0 100 0 4276.78193832599 Inf 1 0 1 1 0.508939812501043 0.0675688597363197 1 4192.57318499604 2133.76741066879 0.508939812501043 4281.90509464737 289.323444744461 0.0675688597363197 0.13276394983578 156.923472875431 0 0 NA NA NA NA NA +M157T51 M156.9253T0.86 156.925252387827 156.924267466397 156.925855887471 0.85575 0.634833333333333 0.942983333333333 500 368 0 0 0 100 0 3800.859030837 Inf 0 0 0 0 0.745351542570795 0.0853546929415883 1 3800.859030837 2832.9761417285 0.745351542570795 3800.859030837 324.421155491355 0.0853546929415883 0.114516021053892 156.925252387827 0 0 NA NA NA NA NA +M157T654 M157.0142T10.9 157.014230326091 157.013035826357 157.01477280976 10.8999333333333 10.7286666666667 11.2417833333333 667 410 0 0 0 100 0 4633.51982378855 Inf 0 0 0 0 0.88857768452632 0.10513261220633 1 4633.51982378855 4117.24231622883 0.88857768452632 4633.51982378855 487.134042784703 0.10513261220633 0.118315611608425 157.014230326091 6.4 157.015 2-maleylacetate NA NA NA NA +M157T55 M157.0142T0.91 157.014155589238 157.011552898519 157.014616071958 0.908358333333333 0.770266666666667 1.06151666666667 324 301 1 0 0 100 89 6044.70484581498 67.9180319754492 0 0 1 1 1.24355496106216 0.0714456222217843 1 5398.35298104644 6713.14863114499 1.24355496106216 6049.1205908601 432.183184508608 0.0714456222217843 0.0574527258214308 157.014155589238 0 0 NA NA NA NA NA +M157T706 M157.087T11.77 157.087020900966 157.085875611168 157.087476759667 11.7718833333333 11.6600166666667 11.7905333333333 426 425 0 1 2 98 0 13867.4162995595 Inf 0 0 0 0 0.913366636617716 0.166970174967927 1 13867.4162995595 12666.0353841063 0.913366636617716 13867.4162995595 2315.44492589053 0.166970174967927 0.182807394395567 157.087020900966 0 157.087 "2-ethyl-3-oxohexanoic acid" NA NA NA NA +M157T781 M157.1234T13.02 157.123370239185 157.122157399898 157.123803471511 13.0211701623788 12.9179166666667 13.0550166666667 439 438 0 0 0 100 0 40552.7555066079 Inf 0 0 0 0 1.07106896920268 0.0499002731741546 1 40552.7555066079 43434.798038791 1.07106896920268 40552.7555066079 2023.59357774444 0.0499002731741546 0.0465892249789488 157.123370239185 0 157.123 Nonanoate NA NA NA NA +M158T54 M157.863T0.91 157.863013168979 157.862378336414 157.863711286194 0.907416666666667 0.720366666666667 1.04545 405 395 0 0 0 100 0 2489.59471365639 Inf 0 0 0 0 0.609160271349672 0.115361308639809 1 2489.59471365639 1516.56219132163 0.609160271349672 2489.59471365639 287.202904150152 0.115361308639809 0.189377597432958 157.863013168979 0 0 NA NA NA NA NA +M158T154 M158.0822T2.57 158.082245377035 158.081489187826 158.082918270311 2.56803333333333 2.48288937550807 2.70518333333333 389 386 0 1 2 98 0 5524.17621145374 Inf 0 0 0 0 1.107964316679 0.198216454135635 1 5524.17621145374 6120.59012133776 1.107964316679 5524.17621145374 1094.98262065479 0.198216454135635 0.178901478280245 158.082245377035 0 0 NA NA NA NA NA +M158T845 M158.1186T14.08 158.118637889864 158.117309026659 158.11994265425 14.0816333333333 14.0308727088414 14.39125 437 412 0 1 2 98 0 30895.2929515419 Inf 0 0 0 0 0.795907161597056 0.163637563222316 1 30895.2929515419 24589.7849197712 0.795907161597056 30895.2929515419 5055.6304536299 0.163637563222316 0.205598807396032 158.118637889864 0 158.119 "2-Aminooctanoic acid" NA NA NA NA +M159T28 M158.9786T0.46 158.978562093608 158.977810476583 158.979754546094 0.463733333333333 0.394595008635214 0.651983333333333 452 440 1 0 0 100 19.3125 119389.147577093 6181.96233408893 1 1 0 1 0.327978394513399 0.0222435723106222 1 119908.652112719 39327.4472081954 0.327978394513399 119440.897857713 2656.79224834367 0.0222435723106222 0.0678202365848628 158.978562093608 6.3 158.978 "4-Chlorobenzyl chloride" NA NA NA NA +M159T38 M159.0299T0.63 159.029869660282 159.029543824064 159.030206789324 0.63485 0.565695008635214 0.669116666666667 421 421 0 1 2 98 0 11407.7334801762 Inf 0 0 0 1 0.623183997786501 0.166435585948587 1 11845.7907493191 7382.10723610303 0.623183997786501 11396.6345868531 1896.80555530482 0.166435585948587 0.267072945614381 159.029869660282 0 159.030 "2-Oxoadipic acid" NA NA NA NA +M159T55_2 M159.0299T0.92_2 159.029864426922 159.028834869806 159.030373671803 0.92445 0.771683333333333 1.06151666666667 402 372 0 0 0 100 0 4330.62114537445 Inf 0 0 0 0 0.682497429414992 0.0856453580923649 1 4330.62114537445 2955.63779948827 0.682497429414992 4330.62114537445 370.897598757962 0.0856453580923649 0.125488176806433 159.029864426922 0 159.030 "2-Oxoadipic acid" NA NA NA NA +M159T492 M159.0663T8.2 159.066270565786 159.065543836766 159.066748747772 8.19651666666667 8.11140604217474 8.24886666666667 397 397 0 0 0 100 0 23484.7202643172 Inf 0 0 0 0 1.17558747798836 0.11916987612417 1 23484.7202643172 27608.3430667907 1.17558747798836 23484.7202643172 2798.67120470947 0.11916987612417 0.101370487824599 159.066270565786 6.3 159.067 "pimelic acid" NA NA NA NA +M159T528 M159.0663T8.79 159.066275116976 159.065280266268 159.066652166192 8.79433333333333 8.71023937550807 8.89596666666667 347 343 0 0 0 100 0 10971.4845814978 Inf 0 0 0 0 1.20504388670129 0.104761365968408 1 10971.4845814978 13221.1204229714 1.20504388670129 10971.4845814978 1149.38771145903 0.104761365968408 0.0869357266772942 159.066275116976 6.3 159.067 "pimelic acid" NA NA NA NA +M159T759 M159.1027T12.64 159.102652562899 159.101315862349 159.103511796508 12.6444666666667 12.5926950086352 12.8498 403 399 1 3 6 94 7 5663.0704845815 809.010069225928 0 1 0 0 1.03388774641849 0.289160989512003 1 6331.13603823633 6545.68397084107 1.03388774641849 5675.32317179841 1641.08206415763 0.289160989512003 0.279683157590067 159.102652562899 6.3 159.102 8-hydroxyoctanoate NA NA NA NA +M160T28 M159.9799T0.46 159.979872892715 159.979195215567 159.981376902847 0.463766666666667 0.394595008635214 0.634883333333333 383 376 0 1 2 98 0 16194.204845815 Inf 1 1 1 1 0.564382695320003 0.167926544332351 1 14518.4896418751 8193.98431605698 0.564382695320003 16203.7658775008 2721.04240897918 0.167926544332351 0.297540207601754 159.979872892715 0 0 NA NA NA NA NA +M160T795 M160.0404T13.24 160.04037468763 160.039283209636 160.041160205799 13.2418916666667 13.1576833333333 13.49985 414 409 0 0 0 100 0 4116.04845814978 Inf 1 0 1 0 0.831553391215646 0.0785273007419818 1 4296.37329645081 3572.66378459201 0.831553391215646 4108.61388703152 322.638358339607 0.0785273007419818 0.094434466351202 160.04037468763 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +M160T655 M160.0404T10.92 160.040389597422 160.039325500866 160.040969501386 10.9166333333333 10.74465 11.0997833333333 437 402 0 0 0 100 0 3338.359030837 Inf 1 0 1 0 0.809464062003769 0.0896334193157786 1 3568.92412037948 2888.9158154656 0.809464062003769 3344.08787901027 299.74203108814 0.0896334193157786 0.110731808270645 160.040389597422 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +M160T427 M160.0404T7.12 160.040399604247 160.039521320127 160.041197365742 7.11868333333333 6.99908333333333 7.40835 471 435 0 0 0 100 0 2903.04845814978 Inf 1 1 1 1 0.422933068929301 0.0773698213801345 1 2794.83084357403 1182.02638581103 0.422933068929301 2895.91200798214 224.056194790165 0.0773698213801345 0.182936325069128 160.040399604247 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +M160T560 M160.0404T9.34 160.040393746758 160.039251620929 160.041095138639 9.341225 9.27278333333333 9.64971666666667 474 370 0 2 4 96 0 9890.71585903084 Inf 0 0 0 0 1.2848674721603 0.272982710256104 1 9890.71585903084 12708.2590836488 1.2848674721603 9890.71585903084 2699.99442157126 0.272982710256104 0.212459818752455 160.040393746758 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +M160T53 M160.0615T0.89 160.061498142109 160.060382872813 160.062076767775 0.891466666666667 0.822328341968547 1.14631666666667 455 449 0 0 0 100 0 23376.4625550661 Inf 0 0 0 0 0.485794970507838 0.0489399235847552 1 23376.4625550661 11356.1679375159 0.485794970507838 23376.4625550661 1144.04229112683 0.0489399235847552 0.100741931382276 160.061498142109 0 160.061 L-2-Aminoadipate NA NA NA NA +M160T758 M160.0768T12.63 160.076768183699 160.075538781713 160.077372599519 12.6263 12.5584783419685 12.7643166666667 434 433 0 0 0 100 0 51873.5066079295 Inf 0 1 0 1 0.880727474925577 0.0599062142300774 1 54767.3842723477 48235.1400584635 0.880727474925577 51849.2921611848 3106.09480388581 0.0599062142300774 0.0680190137535332 160.076768183699 0 160.077 Tryptophol NA NA NA NA +M161T54 M160.8421T0.91 160.842071514674 160.841035450572 160.842534459983 0.907366666666667 0.635192266564898 1.06131666666667 576 448 0 0 0 100 0 14666.0748898678 Inf 0 0 0 0 0.465308174761311 0.105431498152764 1 14666.0748898678 6824.2445379171 0.465308174761311 14666.0748898678 1546.2662476594 0.105431498152764 0.226584237869552 160.842071514674 0 0 NA NA NA NA NA +M161T28 M160.9763T0.46 160.976301297425 160.975148177866 160.977135534805 0.46375 0.394595008635214 0.616633333333333 393 391 0 0 0 100 0 15876.2709251101 Inf 1 0 1 1 0.507719030143653 0.0403128825838008 1 15423.7854182702 7830.94937370799 0.507719030143653 15876.4670207263 640.026150852127 0.0403128825838008 0.0793999834364979 160.976301297425 0 0 NA NA NA NA NA +M161T846 M161.0244T14.1 161.024425845856 161.023128478692 161.025383854667 14.0986 13.9946833333333 14.3555 365 353 0 2 4 96 0 2707.27092511013 Inf 0 0 0 0 1.46719558049904 0.250594125789856 1 2707.27092511013 3972.09593653514 1.46719558049904 2707.27092511013 678.426190754267 0.250594125789856 0.170798037508142 161.024425845856 6.2 161.025 4-Hydroxycoumarin NA NA NA NA +M161T38 M161.0455T0.63 161.045518351026 161.045188804376 161.045750406527 0.634783333333333 0.565695008635214 0.6688 451 451 0 0 0 100 0 45761.5374449339 Inf 1 0 1 0 0.414309508212011 0.0368200018535449 1 44903.7262162974 18604.0407255609 0.414309508212011 45695.8223887264 1682.52026505216 0.0368200018535449 0.0888707623738708 161.045518351026 0 161.046 617-57-2 NA NA NA NA +M162T377 M161.9866T6.28 161.986648542385 161.985525124509 161.987027875666 6.28094166666667 6.0921 6.36671666666667 94 92 0 0 0 100 0 2912.56167400881 Inf 0 0 0 0 5.75453041035283 0.136717769797343 1 2912.56167400881 16760.4247251119 5.75453041035283 2912.56167400881 398.1989364677 0.136717769797343 0.023758284351296 161.986648542385 0 161.987 ACESULFAME NA NA NA NA +M162T844 M162.0231T14.07 162.023052169205 162.022427278913 162.023988747758 14.0659 13.9434166666667 14.2001666666667 431 427 0 0 0 100 0 15350.8546255507 Inf 0 0 0 0 1.23479792048837 0.0704752591761133 1 15350.8546255507 18955.2033693492 1.23479792048837 15350.8546255507 1081.85545831052 0.0704752591761133 0.0570743260955931 162.023052169205 0 0 NA NA NA NA NA +M162T728 M162.023T12.13 162.023027914713 162.021801378076 162.023468399094 12.1314333333333 12.0290166666667 12.2676616753019 445 443 0 0 0 100 0 50392.9757709251 Inf 0 0 0 1 1.06223119052221 0.0748753976262682 1 53178.02697541 56487.3589037118 1.06223119052221 50442.3273236404 3776.88931555194 0.0748753976262682 0.0704887959366534 162.023027914713 0 0 NA NA NA NA NA +M162T661 M162.023T11.02 162.023005830239 162.021923772613 162.023555795714 11.0195416666667 10.9674616753019 11.0548166666667 410 410 0 1 2 98 0 5293.20264317181 Inf 1 1 0 0 0.732991204028259 0.169214839357073 1 5543.65286229822 4063.44878625067 0.732991204028259 5286.98782042526 894.636794716062 0.169214839357073 0.230855211395619 162.023005830239 0 0 NA NA NA NA NA +M162T506 M162.023T8.44 162.022966803103 162.022092662779 162.023459084965 8.43524166666667 8.3167227088414 8.65848333333333 486 413 0 0 0 100 0 2774.34140969163 Inf 1 1 1 1 0.624692535408211 0.0944805489790848 1 2841.57015319127 1775.10766353735 0.624692535408211 2771.73624080123 261.875161656125 0.0944805489790848 0.151243281492624 162.022966803103 0 0 NA NA NA NA NA +M162T804 M162.023T13.4 162.022994810755 162.020508278156 162.025571000067 13.3974333333333 13.2240166666667 13.46615 309 307 0 0 0 100 0 5404.11894273128 Inf 0 0 0 0 1.36324255864828 0.110665167267162 1 5404.11894273128 7367.12493472861 1.36324255864828 5404.11894273128 598.047726728996 0.110665167267162 0.0811778993878332 162.022994810755 0 0 NA NA NA NA NA +M162T746 M162.023T12.44 162.022963917496 162.021764217562 162.024429075785 12.4374333333333 12.2857929441043 12.6276 428 330 0 2 4 96 0 3413.40308370044 Inf 0 0 0 0 1.00761231795093 0.249910466542659 1 3413.40308370044 3439.38699326826 1.00761231795093 3413.40308370044 853.04515714573 0.249910466542659 0.248022440863838 162.022963917496 0 0 NA NA NA NA NA +M162T709 M162.023T11.82 162.023013311713 162.02170706788 162.023468271553 11.8232 11.7726262774377 11.8419666666667 298 298 0 1 2 98 0 27550.5022026432 Inf 0 0 0 0 1.57185596557904 0.158736516946199 1 27550.5022026432 43305.4212419233 1.57185596557904 27550.5022026432 4373.27075976617 0.158736516946199 0.100986680982391 162.023013311713 0 0 NA NA NA NA NA +M162T694 M162.056T11.57 162.05603504814 162.054881989068 162.05674306148 11.565875 11.4644 11.7208666666667 386 381 0 0 0 100 0 5349.0550660793 Inf 0 0 0 0 1.39524060950408 0.0967330721526722 1 5349.0550660793 7463.21885066734 1.39524060950408 5349.0550660793 517.430529655665 0.0967330721526722 0.0693307458898111 162.05603504814 0 162.056 3-Hydroxy-3-methyloxindole NA NA NA NA +M163T55 M162.8391T0.91 162.839074799121 162.838623820469 162.839963133754 0.908533333333333 0.635192266564898 1.30206666666667 657 446 0 0 0 100 0 13046.2114537445 Inf 0 0 0 0 0.485529671506716 0.0896549212556776 1 13046.2114537445 6334.32276154371 0.485529671506716 13046.2114537445 1169.65706057038 0.0896549212556776 0.184653846133557 162.839074799121 0 0 NA NA NA NA NA +M163T864 M163.04T14.4 163.040029332944 163.038781096937 163.040777903212 14.404475 14.3217060421747 14.7334666666667 304 300 0 1 2 98 0 2465.33259911894 Inf 0 0 0 0 1.41175335336158 0.188776808958246 1 2465.33259911894 3480.4415639578 1.41175335336158 2465.33259911894 465.397621082414 0.188776808958246 0.13371798162104 163.040029332944 0 163.040 "3-Hydroxycinnamic acid" NA NA NA NA +M163T44_2 M163.0612T0.74_2 163.061165711862 163.060328892856 163.062148917191 0.73625 0.531478341968547 1.14695 807 423 0 0 0 100 0 10740.3237885463 Inf 0 0 0 0 0.675196126101861 0.153972693704457 1 10740.3237885463 7251.8250151061 0.675196126101861 10740.3237885463 1653.71658498053 0.153972693704457 0.228041435298799 163.061165711862 0 163.061 L-Rhamnose NA NA NA NA +M164T728 M164.0189T12.13 164.018946035161 164.017548984263 164.019822164081 12.1314333333333 12.0795283419685 12.2680166666667 307 306 0 2 4 96 0 2136.2731277533 Inf 1 1 0 1 1.22633808877834 0.231763653478429 1 2320.35342361517 2845.53778280652 1.22633808877834 2142.84999961487 496.634744766993 0.231763653478429 0.188988383871619 164.018946035161 0 0 NA NA NA NA NA +M164T628 M164.0717T10.47 164.07169868119 164.070612110354 164.072325827648 10.47235 10.4040060421747 10.54015 337 337 0 1 2 98 0 4747.54185022026 Inf 0 0 0 1 1.32903377016817 0.184294402992283 1 4780.57790683016 6353.54947909713 1.32903377016817 4740.67265676543 873.679437060425 0.184294402992283 0.138667960987149 164.07169868119 0 164.072 L-phenylalanine NA NA NA NA +M165T55 M164.8361T0.91 164.836147900696 164.835314661623 164.836590955772 0.9085 0.651983333333333 1.21648333333333 503 419 0 0 0 100 0 4007.51762114537 Inf 0 0 0 0 0.527816664778786 0.109760124300563 1 4007.51762114537 2115.23458483517 0.527816664778786 4007.51762114537 439.865632233614 0.109760124300563 0.207951229328019 164.836147900696 0 0 NA NA NA NA NA +M165T160 M165.0418T2.67 165.041765032682 165.041269835663 165.042186372324 2.66945833333333 2.56845604217474 2.78868333333333 446 444 0 0 0 100 0 140122.057268722 Inf 1 0 0 1 0.965278014365052 0.040738449315981 1 159767.518618756 154220.073132344 0.965278014365052 139864.664055078 5697.86952770448 0.040738449315981 0.0422038508178167 165.041765032682 0 165.042 3-Methylxanthine NA NA NA NA +M165T39_1 M165.0404T0.65_1 165.040441211936 165.040139983264 165.040685620296 0.650675 0.582795008635214 0.669216666666667 450 450 0 0 0 100 0 206046.321585903 Inf 0 0 0 0 0.446818611916587 0.0525347454207506 1 206046.321585903 92065.3314015318 0.446818611916587 206046.321585903 10824.5910493975 0.0525347454207506 0.117575105467088 165.040441211936 0 165.04 D-Xylonate NA NA NA NA +M165T810 M165.0557T13.5 165.05569372279 165.054489133848 165.056425866928 13.5004666666667 13.4314 13.5849666666667 352 352 0 0 0 100 0 10886.2731277533 Inf 0 0 0 0 1.30300775509643 0.10152515233282 1 10886.2731277533 14184.8983095604 1.30300775509643 10886.2731277533 1105.23053763184 0.10152515233282 0.0779160000665588 165.05569372279 0 165.056 "DL-3-Phenyllactic acid" NA NA NA NA +M165T695 M165.0557T11.58 165.055726012914 165.054582505379 165.056841688769 11.58395 11.3615333333333 11.7538666666667 346 326 0 1 2 98 0 4640.59691629956 Inf 0 0 0 0 3.05811532660367 0.185234241895342 1 4640.59691629956 14191.4805543254 3.05811532660367 4640.59691629956 859.59745173261 0.185234241895342 0.0605713722709935 165.055726012914 0 165.056 "DL-3-Phenyllactic acid" NA NA NA NA +M165T763 M165.0921T12.71 165.0920845727 165.090917283445 165.092593330484 12.7118 12.5577833333333 12.9823833333333 535 429 1 0 0 100 14.3125 21861.9185022026 1527.4702883635 1 1 0 0 0.784723325176173 0.0526410520177206 1 23217.9211147194 18219.6442608207 0.784723325176173 21854.7502196036 1150.45704314444 0.0526410520177206 0.0670823082847735 165.0920845727 0 165.092 Dolichodial NA NA NA NA +M165T737 M165.0921T12.28 165.092080521388 165.090876251019 165.093325885476 12.2842 11.99305 12.3362833333333 419 397 0 0 0 100 0 5942.57488986784 Inf 0 1 1 0 0.988082672895112 0.0778772544561592 1 6402.32561384537 6326.02700527317 0.988082672895112 5940.2019547819 462.606619153524 0.0778772544561592 0.0788165369077635 165.092080521388 0 165.092 Dolichodial NA NA NA NA +M166T67 M166.0178T1.11 166.017751753122 166.013064710015 166.018468718354 1.11393333333333 0.943076602937718 1.45601666666667 495 448 0 0 0 100 0 19260.1299559471 Inf 0 0 0 0 0.506450956414771 0.0612311516098695 1 19260.1299559471 9754.3112368622 0.506450956414771 19260.1299559471 1179.31993735839 0.0612311516098695 0.120902430599268 166.017751753122 0 166.018 N-Acetyltaurine NA NA NA NA +M166T160 M166.0448T2.67 166.044795375549 166.043468476275 166.045273994477 2.6696 2.6176 2.9621 394 384 0 0 0 100 0 9292.81718061674 Inf 1 0 0 1 1.00021779359017 0.0621980530817042 1 10395.9373372882 10398.2015058041 1.00021779359017 9278.12416902775 577.08125956383 0.0621980530817042 0.0621845096940849 166.044795375549 0 0 NA NA NA NA NA +M167T59 M167.021T0.98 167.02102383756 167.020734227761 167.021280409154 0.976933333333333 0.907861675301881 1.16506666666667 464 453 0 0 0 100 0 706181.940528634 Inf 0 1 0 0 0.467550725606015 0.0437339532412799 1 700790.766103278 327655.231189582 0.467550725606015 706827.389158044 30912.3559870939 0.0437339532412799 0.0935384137936997 167.02102383756 0 167.021 "uric acid" NA NA NA NA +M167T510 M167.035T8.5 167.034964641355 167.034120123344 167.035687451054 8.50456666666667 8.43648937550807 8.57208333333333 432 432 0 0 0 100 0 5398.91189427313 Inf 0 0 1 0 0.779425517402433 0.101168119974887 1 5410.78555316512 4217.30432932933 0.779425517402433 5395.23481542066 545.825763099166 0.101168119974887 0.129798316472942 167.034964641355 0 167.035 Divema NA NA NA NA +M167T662 M167.035T11.04 167.034970436018 167.033726839583 167.036377488199 11.0377833333333 10.7960166666667 11.2935527777778 431 413 0 0 0 100 0 5878.89207048458 Inf 0 0 0 1 0.958338734154592 0.111159560356671 1 6050.55448726848 5798.48072826226 0.958338734154592 5875.04004870204 653.066868891552 0.111159560356671 0.115991931031287 167.034970436018 0 167.035 Divema NA NA NA NA +M167T728 M167.036T12.13 167.035968563504 167.033456593162 167.038610728709 12.13165 11.9277579329396 12.5764833333333 581 448 0 0 0 100 0 18914.0881057269 Inf 0 0 0 0 0.939450443198265 0.143420879415148 1 18914.0881057269 17768.8484536161 0.939450443198265 18914.0881057269 2712.67514945893 0.143420879415148 0.152664656718758 167.035968563504 0 167.036 SCHEMBL8857031 NA NA NA NA +M167T738 M167.0714T12.3 167.071370782873 167.070830709929 167.072287466195 12.3024666666667 12.2505616753019 12.4222833333333 396 393 0 1 2 98 0 3715.07488986784 Inf 0 0 0 0 1.04842415691795 0.172407889331255 1 3715.07488986784 3894.97425929673 1.04842415691795 3715.07488986784 640.508220469659 0.172407889331255 0.164444789061406 167.071370782873 6.0 167.072 "5-Methylhexahydrophthalic anhydride" NA NA NA NA +M168T160 M168.0302T2.67 168.030208773634 168.028745392012 168.031061053736 2.66948333333333 2.48253333333333 2.73916666666667 415 411 0 0 0 100 0 7268.05726872247 Inf 0 0 0 0 0.875151896348089 0.0893546435991969 1 7268.05726872247 6360.65410148898 0.875151896348089 7268.05726872247 649.434666905248 0.0893546435991969 0.102101868226606 168.030208773634 6.0 168.031 Didox NA NA NA NA +M168T59 M168.024T0.98 168.023986796471 168.022701694897 168.031477862436 0.97695 0.840525599898232 1.11241666666667 357 349 0 2 4 96 0 31870.6431718062 Inf 0 0 0 1 0.867464892496325 0.222783902464591 1 29799.4075941541 25849.9399051171 0.867464892496325 31908.023143159 7108.59391576344 0.222783902464591 0.256821808457839 168.023986796471 0 0 NA NA NA NA NA +M168T797 M168.0455T13.28 168.045453183085 168.044242257812 168.046741279807 13.2778 13.2084616753019 13.447 369 367 0 2 4 96 0 11108.936123348 Inf 0 0 1 0 0.891473641087205 0.264487384284805 1 11422.5078650524 10182.8646768055 0.891473641087205 11094.6195133814 2934.38689472941 0.264487384284805 0.296685591244456 168.045453183085 6.0 168.046 pyranoindole NA NA NA NA +M168T34 M168.0778T0.57 168.077829362902 168.077283087586 168.078395878853 0.565033333333333 0.446992266564898 0.652 442 407 0 1 2 98 0 10027.1189427313 Inf 0 0 0 0 1.21862493275332 0.162697613904294 1 10027.1189427313 12219.2971472954 1.21862493275332 10027.1189427313 1631.38832631693 0.162697613904294 0.133509178691019 168.077829362902 0 168.078 3-Methyl-L-histidine NA NA NA NA +M169T57 M168.9812T0.94 168.981211815885 168.980727547598 168.981652692709 0.942583333333333 0.669083333333333 1.0623 757 448 0 0 0 100 0 4880.29074889868 Inf 1 1 0 0 0.511303035423216 0.103478118004149 1 5164.14574378766 2640.44339416651 0.511303035423216 4864.92405962141 503.413185922728 0.103478118004149 0.202381192434146 168.981211815885 5.9 168.982 "2-hydroxy-3-sulfopropanoic acid" NA NA NA NA +M169T660 M169.087T11 169.08700636947 169.085808286427 169.087625131131 11.0021166666667 10.84685 11.1722333333333 379 356 0 0 0 100 0 2120.27973568282 Inf 1 1 0 0 0.906126297954272 0.123792625293974 1 2242.58037795699 2032.06105574306 0.906126297954272 2119.08217032487 262.326745078169 0.123792625293974 0.136617407058438 169.08700636947 0 169.087 "TETRAHYDROFURFURYL METHACRYLATE" NA NA NA NA +M169T850 M169.1234T14.17 169.123381196091 169.122068795347 169.124585763224 14.1672666666667 14.1152450086352 14.1860833333333 432 432 0 0 0 100 0 7678.25550660793 Inf 0 0 1 0 0.804857546532871 0.0581832648532618 1 8134.88126463755 6547.4205759924 0.804857546532871 7680.19682304506 446.858925880411 0.0581832648532618 0.0722901401669166 169.123381196091 5.9 169.124 "(Z)-4-Decenoic acid" NA NA NA NA +M169T812 M169.1234T13.53 169.123400929823 169.122251170072 169.12447726802 13.53435 13.3804755998982 13.6698666666667 570 367 0 3 6 94 0 3175.66079295154 Inf 0 1 0 0 0.925833590961309 0.277986232468065 1 3056.42200351807 2829.73815901029 0.925833590961309 3174.22067960394 882.389647745319 0.277986232468065 0.300255073030378 169.123400929823 5.9 169.124 "(Z)-4-Decenoic acid" NA NA NA NA +M171T657 M171.1026T10.95 171.102645734497 171.101606891324 171.103240635523 10.9508833333333 10.7286599362711 11.03655 375 360 0 2 4 96 0 2663.47797356828 Inf 0 1 0 0 0.972203796312811 0.229882962669947 1 2819.59693721219 2741.22284642967 0.972203796312811 2661.89178879218 611.92357071435 0.229882962669947 0.236455528708902 171.102645734497 0 0 NA NA NA NA NA +M171T679 M171.1026T11.31 171.102632673631 171.101269744975 171.103239406284 11.3102083333333 11.2583116753019 11.3286666666667 354 354 0 3 6 94 0 4299 Inf 0 1 1 0 0.89864645752445 0.297596489428497 1 4951.81293769811 4449.92915478615 0.89864645752445 4305.07308685733 1281.17463738185 0.297596489428497 0.3311608107245 171.102632673631 0 0 NA NA NA NA NA +M172T727 M172.0404T12.11 172.040395506214 172.03952543211 172.040991123564 12.1126666666667 11.9419 12.1473166666667 408 404 0 0 0 100 0 3836.05726872247 Inf 0 1 1 1 0.654860877272582 0.127986322957265 1 4025.20622928008 2635.95008250941 0.654860877272582 3846.55697264182 492.306682974053 0.127986322957265 0.195440478121571 172.040395506214 0 172.040 Deisopropylatrazine NA NA NA NA +M172T612 M172.0979T10.2 172.097901974709 172.096876828517 172.098691438713 10.19755 10.1302893755081 10.2335333333333 351 351 0 1 2 98 0 4498.37224669604 Inf 0 0 0 0 1.17540228057953 0.186462762215172 1 4498.37224669604 5287.39699766216 1.17540228057953 4498.37224669604 838.778914591011 0.186462762215172 0.158637400399834 172.097901974709 0 172.098 N-Acetylisoleucine NA NA NA NA +M173T726 M172.9914T12.1 172.991397518637 172.99012647101 172.99194549938 12.09705 11.9778333333333 12.2182 433 419 0 0 0 100 0 17703.9537444934 Inf 1 0 0 0 0.986856183569114 0.057429844448055 1 17175.1354955276 16949.3886673988 0.986856183569114 17708.1984094911 1016.97908011237 0.057429844448055 0.0581947455001511 172.991397518637 0 172.991 "phenyl sulfate" NA NA NA NA +M173T681 M172.9914T11.34 172.991395192123 172.990120969798 172.991900185047 11.3439833333333 11.06925 11.44845 451 426 0 0 0 100 0 195265.022026432 Inf 0 0 0 0 0.956240476305813 0.0460754760590042 1 195265.022026432 186720.31766842 0.956240476305813 195265.022026432 8996.92884753978 0.0460754760590042 0.0481839842599059 172.991395192123 0 172.991 "phenyl sulfate" NA NA NA NA +M173T41 M173.0091T0.69 173.009126101886 173.006615659491 173.009447602282 0.68615 0.617011675301881 0.754893269604384 426 423 0 1 2 98 0 123786.189427313 Inf 0 0 1 1 0.787571165610203 0.28639554627406 1 98233.2878893278 77365.7050447205 0.787571165610203 123797.257151144 35454.9830890322 0.28639554627406 0.363644022000429 173.009126101886 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +M173T48 M173.0091T0.8 173.009138750533 173.008027427541 173.009430962791 0.80485 0.754975599898232 0.82335 434 434 0 3 6 94 0 91726.3325991189 Inf 1 1 1 1 0.364103618670615 0.27810776190725 1 98702.477003115 35937.9290485873 0.364103618670615 91004.7430154048 25309.1254029587 0.27810776190725 0.763814880287798 173.009138750533 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +M173T157 M173.0091T2.62 173.009148165069 173.00831387687 173.009708759116 2.61931666666667 2.43105 2.73953937550807 466 446 0 0 0 100 0 34427.7092511013 Inf 0 0 0 0 0.69418661554232 0.108716206300887 1 34427.7092511013 23899.2549658971 0.69418661554232 34427.7092511013 3742.8499414097 0.108716206300887 0.156609482042455 173.009148165069 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +M173T60 M173.0091T0.99 173.009134077796 173.008802626063 173.009404901399 0.993933333333333 0.924978341968547 1.19925 460 430 0 1 2 98 0 69940.9185022027 Inf 0 0 0 0 0.999638844168924 0.153353470720504 1 69940.9185022027 69915.6589316548 0.999638844168924 69940.9185022027 10725.6825976927 0.153353470720504 0.153408875230333 173.009134077796 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +M173T53 M173.0567T0.89 173.056721695199 173.055646282379 173.057141259454 0.891608333333333 0.839445008635214 1.06243333333333 354 352 0 0 0 100 0 5828.06828193833 Inf 0 0 0 0 0.860706215658232 0.0706944926179238 1 5828.06828193833 5016.25459554491 0.860706215658232 5828.06828193833 412.012330134245 0.0706944926179238 0.0821354503218728 173.056721695199 0 173.057 "Diethyl azodicarboxylate" NA NA NA NA +M173T680 M173.0819T11.33 173.081927002814 173.08062692428 173.082356088742 11.3272833333333 11.2077099362711 11.3457666666667 393 347 0 1 2 98 0 9955.21145374449 Inf 0 1 0 0 0.957638959784956 0.173128147513658 1 11038.6238749517 10571.0162850661 0.957638959784956 9929.6986504938 1719.11033272886 0.173128147513658 0.180786449574414 173.081927002814 0 173.082 10171-92-3 NA NA NA NA +M173T697 M173.0819T11.62 173.081934470645 173.080642658137 173.082410514079 11.6181666666667 11.5491116753019 11.7380166666667 451 449 2 0 0 100 182.625 47071.7929515419 257.751090768196 0 0 0 0 0.840374315662638 0.055208129031715 1 47071.7929515419 39557.9257886654 0.840374315662638 47071.7929515419 2598.74561902289 0.055208129031715 0.0656946886676126 173.081934470645 0 173.082 10171-92-3 NA NA NA NA +M174T681 M173.9945T11.34 173.994518573197 173.993223966637 173.996079801514 11.3428833333333 11.06925 11.4484 401 389 0 0 0 100 0 13783.3039647577 Inf 0 0 0 0 0.964021814135473 0.0569764795082491 1 13783.3039647577 13287.4056928864 0.964021814135473 13783.3039647577 785.324135903987 0.0569764795082491 0.0591028944291527 173.994518573197 0 0 NA NA NA NA NA +M174T157 M174.0126T2.62 174.012563892528 174.011486397805 174.013236149463 2.61836666666667 2.48248333333333 2.72206666666667 401 382 0 2 4 96 0 2416.31718061674 Inf 0 1 1 0 0.779564950792627 0.240181394535705 1 2637.70853403833 2056.26512354288 0.779564950792627 2415.7047268198 580.207330074074 0.240181394535705 0.308096707389807 174.012563892528 0 0 NA NA NA NA NA +M174T53_1 M174.0408T0.89_1 174.040766354108 174.039541843223 174.041099466238 0.88965 0.753483333333333 1.14653333333333 436 421 0 2 4 96 0 25396.8127753304 Inf 1 0 0 0 0.558646150865117 0.217354465893902 1 24096.4257761114 13461.3755094316 0.558646150865117 25108.7207608917 5457.49259026273 0.217354465893902 0.389073594362563 174.040766354108 0 174.041 DMOG NA NA NA NA +M174T782 M174.056T13.04 174.056040493942 174.054622143784 174.056608160937 13.0367666666667 12.9689783419685 13.0552333333333 396 396 0 0 0 100 0 8850.17400881057 Inf 0 0 0 1 0.965692266311494 0.0776687628343845 1 9379.60577625245 9057.81275917761 0.965692266311494 8849.09770821353 687.298471197532 0.0776687628343845 0.0804280675572187 174.056040493942 0 174.056 N-Phenylsuccinimide NA NA NA NA +M174T726_2 M174.056T12.1_2 174.056038669275 174.054745861179 174.056896435678 12.0968833333333 12.0281950086352 12.4203333333333 457 440 0 0 0 100 0 29973.7665198238 Inf 0 1 1 0 0.6096294367246 0.0419495196949915 1 30457.2900833376 18567.6605976628 0.6096294367246 29979.7283191654 1257.63520357532 0.0419495196949915 0.0688115060853634 174.056038669275 0 174.056 N-Phenylsuccinimide NA NA NA NA +M174T697 M174.0853T11.62 174.085337236619 174.084006091683 174.086845017364 11.618175 11.5673262774377 11.8406 398 390 0 1 2 98 0 4017.82378854626 Inf 0 0 0 0 0.921453730341571 0.181537630023293 1 4017.82378854626 3702.23871781105 0.921453730341571 4017.82378854626 729.386208423897 0.181537630023293 0.19701220370121 174.085337236619 0 0 NA NA NA NA NA +M175T28 M174.9561T0.46 174.956111236169 174.95587113108 174.956535753019 0.4637 0.30955 0.634783333333333 465 451 5 0 0 100 881.6875 194327.773127753 220.404364503016 1 1 1 1 0.285552322666094 0.0216914399924146 1 185589.451499324 52995.4989379583 0.285552322666094 194159.909435594 4211.60802445483 0.0216914399924146 0.075963101227438 174.956111236169 0 0 NA NA NA NA NA +M175T680 M174.9874T11.33 174.987380175611 174.986089849564 174.987795435266 11.3285833333333 11.0863 11.4481833333333 391 376 0 0 0 100 0 8702.14537444934 Inf 0 0 0 0 0.961013729881315 0.0592013575761705 1 8702.14537444934 8362.88118426899 0.961013729881315 8702.14537444934 515.178819992594 0.0592013575761705 0.0616030299416033 174.987380175611 0 0 NA NA NA NA NA +M175T726_1 M175.0248T12.1_1 175.024800977375 175.023481464738 175.025359660448 12.0971 12.0281950086352 12.3710587665805 582 448 0 0 0 100 0 36744.4559471366 Inf 0 1 1 0 0.564718952215275 0.0515734087340586 1 37350.9648310097 21092.7977235974 0.564718952215275 36767.0580202628 1896.20251122786 0.0515734087340586 0.0913257976055998 175.024800977375 0 175.025 Diglyceride NA NA NA NA +M175T796 M175.0248T13.26 175.024812207715 175.023611972129 175.025255692438 13.26045 13.1921833333333 13.3288333333333 416 416 0 3 6 94 0 17292.6145374449 Inf 0 0 0 0 0.947703304502878 0.268734042251637 1 17292.6145374449 16388.2679406311 0.947703304502878 17292.6145374449 4647.114205747 0.268734042251637 0.28356347495549 175.024812207715 0 175.025 Diglyceride NA NA NA NA +M175T709_2 M175.0248T11.82_2 175.024814909154 175.023586056596 175.025275765824 11.823 11.7207333333333 11.9602666666667 412 408 0 0 0 100 0 13779.8612334802 Inf 0 1 0 0 0.72649124724436 0.0688325189068422 1 14137.2811205634 10270.6109939222 0.72649124724436 13786.0509437594 948.92861223701 0.0688325189068422 0.094746521954572 175.024814909154 0 175.025 Diglyceride NA NA NA NA +M175T961 M175.0248T16.01 175.024810086188 175.023434202063 175.02547805171 16.0149 15.8074833333333 16.2559666666667 892 390 0 0 0 100 0 18695.7158590308 Inf 1 0 0 0 1.52994094939374 0.0525004352473991 1 19439.7472709288 29741.6653956593 1.52994094939374 18694.278908047 981.457779308739 0.0525004352473991 0.0343153343716979 175.024810086188 0 175.025 Diglyceride NA NA NA NA +M175T891 M175.0248T14.85 175.024800147642 175.023350125171 175.025239679099 14.8504166666667 14.5781333333333 15.1242333333333 631 384 0 0 0 100 0 19771.2026431718 Inf 1 0 0 0 1.25401714331854 0.0582546754405949 1 20340.1756390997 25506.9289495411 1.25401714331854 19757.8051537866 1150.98452665235 0.0582546754405949 0.0464544490089138 175.024800147642 0 175.025 Diglyceride NA NA NA NA +M175T652 M175.0248T10.87 175.024806666592 175.023490715643 175.025361392149 10.8658929441043 10.7114333333333 10.9862666666667 651 436 0 0 0 100 0 35117.0572687225 Inf 0 0 0 0 0.630750838160443 0.0737822351424445 1 35117.0572687225 22150.113305975 0.630750838160443 35117.0572687225 2591.01497691157 0.0737822351424445 0.116975247084296 175.024806666592 0 175.025 Diglyceride NA NA NA NA +M175T940 M175.0248T15.67 175.02481569612 175.02352140347 175.025313144718 15.6730166666667 15.6206283419685 15.7942666666667 363 361 0 2 4 96 0 9563.77973568282 Inf 0 1 0 0 0.951518154485321 0.235847484522505 1 10037.3031200155 9550.67614076686 0.951518154485321 9556.07455792246 2253.77614639552 0.235847484522505 0.247864408483173 175.02481569612 0 175.025 Diglyceride NA NA NA NA +M175T806 M175.0248T13.43 175.024803385669 175.023604302392 175.025265408486 13.4315833333333 13.3797833333333 13.5343666666667 261 253 0 3 6 94 0 14014.4074889868 Inf 0 0 0 1 2.82756691705921 0.265179972710559 1 13177.5769462276 37260.4806201553 2.82756691705921 13932.4481999635 3694.60623345758 0.265179972710559 0.0937838008751202 175.024803385669 0 175.025 Diglyceride NA NA NA NA +M175T778 M175.0248T12.97 175.024796098823 175.024246773121 175.025246987653 12.9687333333333 12.9188762774377 13.1251666666667 285 252 0 0 0 100 0 15711.7665198238 Inf 0 0 0 0 1.84384990684528 0.0657411838647472 1 15711.7665198238 28970.1392339519 1.84384990684528 15711.7665198238 1032.91013161971 0.0657411838647472 0.0356543033251695 175.024796098823 0 175.025 Diglyceride NA NA NA NA +M175T46 M175.0248T0.77 175.024785547072 175.024322117718 175.025450200582 0.77185 0.600466666666667 1.01052834196855 685 451 0 0 0 100 0 2537715.38325991 Inf 0 0 1 1 0.270463073518142 0.0488330995544351 1 2545928.19455695 688579.564456366 0.270463073518142 2541101.3700342 124089.856180791 0.0488330995544351 0.180553666418198 175.024785547072 0 175.025 Diglyceride NA NA NA NA +M176T28 M175.9596T0.46 175.959568375451 175.959111263885 175.960378018248 0.463716666666667 0.412756042174736 0.616216666666667 376 375 0 0 0 100 0 6152.43612334802 Inf 0 0 0 0 0.580595088376831 0.0679227840710923 1 6152.43612334802 3572.07419476805 0.580595088376831 6152.43612334802 417.890590317356 0.0679227840710923 0.116988216798361 175.959568375451 0 0 NA NA NA NA NA +M176T46 M176.0282T0.77 176.028206857855 176.027870431004 176.029234907809 0.771833333333333 0.702561675301881 0.9757 660 444 0 0 0 100 0 184982.592511013 Inf 1 1 1 1 0.360365224792264 0.0610064118672516 1 184333.560949755 66427.4051284169 0.360365224792264 185463.316575791 11314.4514772892 0.0610064118672516 0.169290507713166 176.028206857855 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +M176T726 M176.0283T12.1 176.028278229265 176.026748262852 176.028934984945 12.0966166666667 12.0281950086352 12.25265 373 364 0 3 6 94 0 2344.52202643172 Inf 1 1 1 1 0.729494423826232 0.285403584704958 1 2451.66388696282 1788.47513463552 0.729494423826232 2333.75530040902 666.062128560929 0.285403584704958 0.391234772170023 176.028278229265 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +M176T654 M176.0284T10.9 176.028409303668 176.027586712791 176.029832520626 10.8985916666667 10.7286666666667 11.12225 566 359 0 2 4 96 0 2310.12995594714 Inf 1 1 0 1 0.792055120002157 0.254112475599228 1 2565.61624358985 2032.10948169604 0.792055120002157 2311.01463457715 587.257649938446 0.254112475599228 0.320826757105662 176.028409303668 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +M176T427 M176.0353T7.12 176.035292571011 176.034307261148 176.03613341654 7.11851666666667 6.98195 7.39203333333333 486 420 0 0 0 100 0 2427.06167400881 Inf 1 0 1 1 0.43256721597397 0.0739112322019314 1 2300.09870073255 994.947291441223 0.43256721597397 2433.08024713147 179.831959111667 0.0739112322019314 0.170866467620558 176.035292571011 5.7 176.036 "benzoxazine-6-carboxylic acid" NA NA NA NA +M177T100 M177.0227T1.66 177.022661250545 177.022023059951 177.023612990105 1.65991666666667 1.59221167530188 1.8491 418 415 0 0 0 100 0 8990.31497797357 Inf 0 0 0 0 1.04222309823578 0.113785371829532 1 8990.31497797357 9369.91393045913 1.04222309823578 8990.31497797357 1022.96633263333 0.113785371829532 0.10917563813558 177.022661250545 0 0 NA NA NA NA NA +M178T426_1 M178.0509T7.1_1 178.050939061901 178.050447523059 178.051382697622 7.1018 6.9993227088414 7.20428333333333 450 450 0 0 0 100 0 1317521.24889868 Inf 1 1 1 1 0.465530956150147 0.0165385814621012 1 1381276.55809022 643026.996795523 0.465530956150147 1317036.08895939 21781.908645782 0.0165385814621012 0.0355262764884041 178.050939061901 0 178.051 "Hippuric acid" NA NA NA NA +M179T844 M179.035T14.06 179.034975609934 179.033602674394 179.036166007882 14.0632333333333 13.9603 14.33705 461 449 0 0 0 100 0 17778.7114537445 Inf 0 0 0 0 0.940754370944225 0.122925394593435 1 17778.7114537445 16725.4005098663 0.940754370944225 17778.7114537445 2185.45512081437 0.122925394593435 0.130666833330847 179.034975609934 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +M179T684 M179.035T11.39 179.034975539142 179.033309323365 179.036290886333 11.39455 11.2591089332316 11.6705 395 369 0 0 0 100 0 2957.93392070485 Inf 0 0 0 0 1.02239699519714 0.0923418525370251 1 2957.93392070485 3024.18275252033 1.02239699519714 2957.93392070485 273.141097919991 0.0923418525370251 0.0903189788025731 179.034975539142 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +M179T793_1 M179.035T13.21_1 179.034973414636 179.033959351411 179.036607921914 13.2107166666667 13.1579833333333 13.4642166666667 401 395 0 1 2 98 0 3107.57268722467 Inf 0 1 1 1 0.760527725867171 0.203885503712709 1 3342.7071878372 2542.22149580568 0.760527725867171 3112.21204532781 634.53492052242 0.203885503712709 0.268084248316173 179.034973414636 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +M179T833 M179.035T13.88 179.034954655599 179.033678410926 179.03582708673 13.8780083333333 13.7569 13.9452833333333 324 322 0 3 6 94 0 2782.61453744493 Inf 0 0 0 0 1.11432015634694 0.292665053433951 1 2782.61453744493 3100.7234664189 1.11432015634694 2782.61453744493 814.374032287411 0.292665053433951 0.26264000679427 179.034954655599 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +M179T39 M179.0561T0.65 179.056084634707 179.055794623994 179.056363080994 0.650358333333333 0.565695008635214 0.720516666666667 492 452 0 0 0 100 0 216433.795154185 Inf 1 1 1 1 0.472832998296869 0.0257495194881932 1 224729.667159976 106259.602329509 0.472832998296869 216491.226830877 5574.54506430451 0.0257495194881932 0.0544579578433448 179.056084634707 0 179.056 D-Fructopyranose NA NA NA NA +M179T426 M179.0543T7.1 179.054274475853 179.053719486916 179.054658847504 7.101725 6.98220604217474 7.18718333333333 450 450 0 0 0 100 0 127954.929515419 Inf 1 1 1 1 0.475758892383925 0.0180797965126357 1 135705.519625955 64563.1077076293 0.475758892383925 127991.224635725 2314.05529681695 0.0180797965126357 0.0380020148904453 179.054274475853 0 0 NA NA NA NA NA +M179T747 M179.0714T12.45 179.071361939568 179.069756030182 179.072360172342 12.4523666666667 12.3874283419685 12.4734333333333 363 363 0 3 6 94 0 2965.00440528634 Inf 0 0 0 1 0.989480878533544 0.285688458518179 1 3185.42390820011 3151.9160471876 0.989480878533544 2961.0876750674 845.948573427185 0.285688458518179 0.288725598155653 179.071361939568 5.6 179.072 "CONIFERYL ALCOHOL" NA NA NA NA +M179T853 M179.1077T14.22 179.107737784819 179.106134242208 179.108196653286 14.2181833333333 14.1494616753019 14.2359166666667 437 437 0 0 0 100 0 11932.6938325991 Inf 0 0 0 0 0.91285449226829 0.0579554746856277 1 11932.6938325991 10892.8131699502 0.91285449226829 11932.6938325991 691.564935346544 0.0579554746856277 0.0634881847835553 179.107737784819 0 179.108 2-tert-Butyl-4-methoxyphenol NA NA NA NA +M180T817 M179.8826T13.62 179.882610163124 179.881370566394 179.884506625304 13.6185 13.34735 13.89205 447 387 0 0 0 100 0 3951.94933920705 Inf 0 1 1 1 0.70612310531711 0.141671965169789 1 3888.96251532782 2746.08628778512 0.70612310531711 3948.58080295929 559.403201986946 0.141671965169789 0.200633521411491 179.882610163124 0 0 NA NA NA NA NA +M180T909 M179.8826T15.14 179.882619965159 179.881227967811 179.883193949588 15.142325 14.8344666666667 15.3631833333333 524 443 0 0 0 100 0 7210.2731277533 Inf 1 0 1 0 0.473470671476601 0.05180883540434 1 6944.33696774685 3287.93988707889 0.473470671476601 7202.55409607457 373.155939654382 0.05180883540434 0.10942353671615 179.882619965159 0 0 NA NA NA NA NA +M180T848 M179.8826T14.13 179.882631750539 179.881083977528 179.883721527062 14.13345 13.9101166666667 14.4070333333333 369 349 0 0 0 100 0 7003.0308370044 Inf 1 1 1 1 0.960681921354723 0.0522954066925387 1 7152.7888802186 6871.5549644931 0.960681921354723 7007.48707522925 366.459386491822 0.0522954066925387 0.0544357143921199 179.882631750539 0 0 NA NA NA NA NA +M180T628 M180.0124T10.47 180.012434080595 180.011368252618 180.012914266341 10.4721916666667 10.4040060421747 10.5073166666667 340 340 0 2 4 96 0 13800.3171806167 Inf 0 0 0 0 1.30153524637243 0.229668409936092 1 13800.3171806167 17961.5992216917 1.30153524637243 13800.3171806167 3169.49690348598 0.229668409936092 0.176459616115822 180.012434080595 0 0 NA NA NA NA NA +M180T171 M180.0527T2.86 180.052678581715 180.051860613818 180.053587618432 2.85705 2.75663937550807 3.11546666666667 377 373 0 2 4 96 0 6725.31497797357 Inf 0 0 0 0 1.16453190762472 0.299748543075465 1 6725.31497797357 7831.84388067663 1.16453190762472 6725.31497797357 2015.90336637118 0.299748543075465 0.257398308378565 180.052678581715 5.6 180.052 "Pentaerythritol mononitrate" NA NA NA NA +M180T426 M180.0562T7.1 180.056151053873 180.054714967429 180.057254479808 7.10163333333333 6.99908333333333 7.39158333333333 452 443 0 0 0 100 0 12486.0814977974 Inf 1 1 1 1 0.481166957054776 0.0386144155207861 1 13203.1780221874 6352.93299238839 0.481166957054776 12481.9563449649 481.983448816787 0.0386144155207861 0.0802515944925749 180.056151053873 5.6 180.057 pyrrolobenzodiazepine NA NA NA NA +M180T39 M180.0595T0.65 180.059522722005 180.059025637335 180.061088097754 0.650375 0.565695008635214 0.805933333333333 442 412 0 1 2 98 0 13850.654185022 Inf 1 0 1 1 0.584364677708293 0.179054526387318 1 14057.9723250235 8214.98246694445 0.584364677708293 13792.5831912872 2469.62445097362 0.179054526387318 0.306408879964335 180.059522722005 5.6 180.059 6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine NA NA NA NA +M180T778 M180.0666T12.97 180.066587384054 180.06519131591 180.067373303802 12.9699833333333 12.8330333333333 13.1562666666667 349 346 0 2 4 96 0 1705.5550660793 Inf 1 1 1 1 0.900254095534012 0.260719365749738 1 1987.07962894576 1788.87657411063 0.900254095534012 1723.14189160941 449.256461077211 0.260719365749738 0.289606420057534 180.066587384054 0 180.067 L-tyrosine NA NA NA NA +M180T155 M180.0666T2.58 180.066583692019 180.065503287151 180.067535599572 2.58484166666667 2.48255 2.72255 382 368 0 2 4 96 0 2485.65198237885 Inf 0 0 0 0 0.922558281445187 0.248971182359647 1 2485.65198237885 2293.15882113426 0.922558281445187 2485.65198237885 618.855712987463 0.248971182359647 0.269870410755658 180.066583692019 0 180.067 L-tyrosine NA NA NA NA +M180T650 M180.0667T10.83 180.066699005014 180.065390451112 180.068420623575 10.8310666666667 10.7615666666667 11.0709166666667 145 139 0 2 4 96 0 2235.19162995595 Inf 0 0 0 0 5.35722991663699 0.231240397694751 1 2235.19162995595 11974.4354694166 5.35722991663699 2235.19162995595 516.866601434993 0.231240397694751 0.043164172770825 180.066699005014 0 180.067 L-tyrosine NA NA NA NA +M181T125 M181.0367T2.09 181.036681184007 181.036358526111 181.037071418182 2.08906666666667 2.02098937550807 2.17345 431 431 0 0 0 100 0 192771.237885463 Inf 0 0 1 0 0.92052028071077 0.0454513950606502 1 200880.172631848 184914.272900297 0.92052028071077 192642.100287011 8755.85220545834 0.0454513950606502 0.049375767175445 181.036681184007 0 181.037 "3-METHYLURIC ACID" NA NA NA NA +M181T775 M181.0506T12.92 181.050627441424 181.049337825693 181.051349369791 12.918525 12.7967666666667 13.10825 422 418 0 0 0 100 0 9614.84801762115 Inf 0 0 0 0 1.19987147090969 0.113834491067784 1 9614.84801762115 11536.5818334762 1.19987147090969 9614.84801762115 1094.50133078 0.113834491067784 0.0948722374251301 181.050627441424 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +M181T707 M181.0506T11.79 181.050641333314 181.049370878537 181.051443378589 11.7880916666667 11.5840333333333 11.9445833333333 436 434 0 0 0 100 0 13929.8634361233 Inf 0 0 0 0 1.03620399279441 0.099981152080758 1 13929.8634361233 14434.1801115918 1.03620399279441 13929.8634361233 1392.72379467124 0.099981152080758 0.0964879046751516 181.050641333314 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +M181T587 M181.0506T9.79 181.050621673769 181.049439544307 181.051369556312 9.7861 9.70258937550807 10.0786 383 372 0 0 0 100 0 27568.9889867841 Inf 0 0 0 0 1.31675641689138 0.0712534906897856 1 27568.9889867841 36301.6431555557 1.31675641689138 27568.9889867841 1964.38670009663 0.0712534906897856 0.0541128866172547 181.050621673769 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +M181T529 M181.0505T8.81 181.050477689336 181.049363411901 181.051264196736 8.8085 8.624 8.8978 349 342 0 2 4 96 0 5070.0859030837 Inf 0 0 0 0 1.22431700288488 0.260905099213089 1 5070.0859030837 6207.39237723232 1.22431700288488 5070.0859030837 1322.81126556294 0.260905099213089 0.213102569512891 181.050477689336 0 181.05 3-(4-Hydroxyphenyl)lactate NA NA NA NA +M181T628_2 M181.0506T10.47_2 181.050627535349 181.049482407892 181.051739719985 10.47295 10.3693666666667 10.6262333333333 342 336 0 1 2 98 0 2516.37004405286 Inf 1 0 0 1 0.998926996142127 0.187489626642381 1 2652.04657007501 2649.20091387406 0.998926996142127 2517.36203805251 471.97926863817 0.187489626642381 0.187691019830748 181.050627535349 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +M181T397 M181.0506T6.62 181.050614274142 181.049724307648 181.052116411681 6.6233 6.50276666666667 6.72555604217473 328 326 0 0 0 100 0 63794.3039647577 Inf 0 0 0 0 1.49799674853681 0.110126091635459 1 63794.3039647577 95563.6599143757 1.49799674853681 63794.3039647577 7025.41736424326 0.110126091635459 0.0735155745451564 181.050614274142 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +M182T613 M181.9917T10.21 181.99172799326 181.990552342141 181.993123891524 10.2141666666667 9.95716666666667 10.3693333333333 404 368 0 0 0 100 0 15544.6079295154 Inf 0 0 0 0 3.30805653370712 0.102199746043719 1 15544.6079295154 51422.441825149 3.30805653370712 15544.6079295154 1588.65498274566 0.102199746043719 0.0308941957316524 181.99172799326 0 181.992 saccharin NA NA NA NA +M182T628_1 M181.9917T10.47_1 181.991721649898 181.990617622994 181.99239140203 10.4729916666667 10.4017333333333 10.6087833333333 178 175 0 1 2 98 0 2465.32378854626 Inf 0 0 0 0 3.33857810333599 0.192336064647374 1 2465.32378854625 8230.67601807385 3.33857810333599 2465.32378854626 474.170675570542 0.192336064647374 0.0576101737608556 181.991721649898 0 181.992 saccharin NA NA NA NA +M182T609 M182.0281T10.15 182.028109983381 182.027119146659 182.028672720503 10.1465333333333 10.0956766029377 10.1823833333333 165 165 0 0 0 100 0 8686.11674008811 Inf 0 0 0 0 5.24524911740381 0.134773156716403 1 8686.1167400881 45560.8461646136 5.24524911740381 8686.1167400881 1170.65537266886 0.134773156716403 0.0256943290394394 182.028109983381 0 182.028 OXISURAN NA NA NA NA +M182T101 M182.0458T1.68 182.045841084825 182.045344500774 182.046923021801 1.67828333333333 1.61035604217474 1.86486666666667 418 414 0 0 0 100 0 12278.7488986784 Inf 0 0 0 0 1.02719102998567 0.108559136095759 1 12278.7488986784 12612.6207281688 1.02719102998567 12278.7488986784 1332.97037277728 0.108559136095759 0.105685440124291 182.045841084825 0 182.046 (RS)-3,5-DHPG NA NA NA NA +M182T125 M182.0397T2.09 182.039706568349 182.038904719415 182.046389914949 2.08905 1.9169 2.17345 388 374 0 0 0 100 0 12699.513215859 Inf 1 0 1 0 0.975845944475622 0.0617956269565743 1 13965.6693430938 13628.3417903456 0.975845944475622 12679.8953121004 783.562080554969 0.0617956269565743 0.0633251870404407 182.039706568349 0 0 NA NA NA NA NA +M183T109 M182.9969T1.82 182.996860311265 182.995956960468 182.998279956881 1.81518333333333 1.71271666666667 1.96928333333333 333 332 0 1 2 98 0 4806.32599118943 Inf 0 0 0 0 1.3910834439375 0.217584886142557 1 4806.32599118943 6686.00051251011 1.3910834439375 4806.32599118943 1045.78389355697 0.217584886142557 0.156413971491658 182.996860311265 0 0 NA NA NA NA NA +M183T647 M183.1026T10.78 183.102632689942 183.101320740939 183.103251764668 10.7794666666667 10.7108283419685 10.9009 458 406 0 2 4 96 0 4772.85682819383 Inf 1 1 1 1 0.582298451522374 0.239260151188536 1 4655.75423758444 2711.03848321415 0.582298451522374 4779.90427407683 1143.64061928235 0.239260151188536 0.410889210787026 183.102632689942 0 0 NA NA NA NA NA +M184T582 M184.0979T9.7 184.097874300299 184.096568208995 184.098667356349 9.70099166666667 9.54781666666667 9.82175 420 383 0 0 0 100 0 24608.1431718062 Inf 0 0 0 0 1.51749914117168 0.135840667808478 1 24608.1431718062 37342.8361290457 1.51749914117168 24608.1431718062 3342.78660198478 0.135840667808478 0.089516141474448 184.097874300299 0 184.098 3h-adrenaline NA NA NA NA +M185T712 M185.0819T11.87 185.081924800061 185.080574386618 185.08246078978 11.8747083333333 11.8057616753019 11.8933166666667 444 444 0 0 0 100 0 47142.7709251101 Inf 0 1 0 0 1.06130760857086 0.0550028413154443 1 50793.2814529875 53907.2960703366 1.06130760857086 47202.8886879316 2596.29299613288 0.0550028413154443 0.0518255413145585 185.081924800061 0 185.082 "1,1-Cyclopentanediacetic acid" NA NA NA NA +M185T758 M185.1183T12.63 185.118298384885 185.116898713072 185.118846381249 12.6274333333333 12.5584783419685 12.730659610771 364 361 0 3 6 94 0 4188.43832599119 Inf 0 0 0 0 0.964570191479419 0.284752860338536 1 4188.43832599119 4040.04275810106 0.964570191479419 4188.43832599119 1192.66979367754 0.284752860338536 0.295212171031113 185.118298384885 5.4 185.119 Epomediol NA NA NA NA +M187T941 M187.007T15.69 187.007031661673 187.00564484246 187.007456882632 15.6895333333333 15.6385 15.7417393755081 431 430 0 0 0 100 0 105170.332599119 Inf 1 1 1 0 0.62901328627135 0.0633449380111936 1 109756.401265379 69038.234649253 0.62901328627135 105078.066180624 6656.16358854775 0.0633449380111936 0.100705246445092 187.007031661673 0 187.007 2698-41-1 NA NA NA NA +M187T949 M187.007T15.81 187.007014433411 187.005572867333 187.007471112495 15.8092666666667 15.7585255998982 15.8972166666667 477 420 0 0 0 100 0 56317.6387665198 Inf 0 0 0 1 0.774575784940584 0.0776857089502795 1 58725.6619779086 45487.4757226939 0.774575784940584 56346.8988645022 4377.34878543856 0.0776857089502795 0.100294523093358 187.007014433411 0 187.007 2698-41-1 NA NA NA NA +M187T961 M187.007T16.01 187.007027991523 187.005736029476 187.007586587859 16.0148 15.9059 16.0491666666667 496 419 0 0 0 100 0 23233.2158590308 Inf 1 0 0 0 0.816419413495344 0.0621011785658031 1 24000.5724230875 19594.5332612096 0.816419413495344 23245.559665451 1443.5766516462 0.0621011785658031 0.0760652889180192 187.007027991523 0 187.007 2698-41-1 NA NA NA NA +M187T986 M187.007T16.43 187.007029507016 187.00644401999 187.007953022973 16.4253583333333 16.3212666666667 16.5388833333333 362 349 0 3 6 94 0 7175.74669603524 Inf 0 0 0 0 1.90371229233093 0.288218576717012 1 7175.74669603524 13660.5571918954 1.90371229233093 7175.74669603524 2068.18349961308 0.288218576717012 0.151398180217723 187.007029507016 0 187.007 2698-41-1 NA NA NA NA +M187T711 M187.007T11.86 187.007027029112 187.005479915515 187.007907585062 11.8575833333333 11.7888 11.9428666666667 292 292 0 1 2 98 0 3315.92070484582 Inf 0 0 0 0 1.83012723221873 0.180258203471115 1 3315.92070484581 6068.55678181625 1.83012723221873 3315.92070484582 597.721909108181 0.180258203471115 0.0984949025935108 187.007027029112 0 187.007 2698-41-1 NA NA NA NA +M187T909 M187.007T15.16 187.007024932231 187.004870267543 187.007460955804 15.156875 14.7661333333333 15.3820333333333 532 453 0 0 0 100 0 1356522.33700441 Inf 1 1 1 1 0.473790489988198 0.0178385595156323 1 1356089.62684339 642502.368770043 0.473790489988198 1355588.53418093 24181.7467456953 0.0178385595156323 0.0376507335891791 187.007024932231 0 187.007 2698-41-1 NA NA NA NA +M187T908 M187.0245T15.13 187.024493096871 187.022760902928 187.025198910138 15.1252166666667 14.7493666666667 15.4677666666667 427 341 0 3 6 94 0 8010.80396475771 Inf 0 0 0 0 1.76731735089419 0.291746620153474 1 8010.80396475771 14157.6328415282 1.76731735089419 8010.80396475771 2337.12498143011 0.291746620153474 0.165078795840409 187.024493096871 0 187.024 Fluoresone NA NA NA NA +M187T785 M187.0976T13.09 187.097561916634 187.096205267185 187.098610738108 13.0885083333333 13.0202950086352 13.3447333333333 506 453 9 0 0 100 2455.1875 155379.854625551 63.2863496680195 0 0 0 0 0.656334546758886 0.0603068770620181 1 155379.854625551 101981.166461122 0.656334546758886 155379.854625551 9370.47379081732 0.0603068770620181 0.0918843558667233 187.097561916634 0 187.098 "azelaic acid" NA NA NA NA +M188T102 M188.0022T1.7 188.002248887858 188.000764315398 188.003225254194 1.69558333333333 1.6274727088414 1.88375 388 384 0 0 0 100 0 9889.04845814978 Inf 0 0 0 0 1.17233001530545 0.124860736105198 1 9889.04845814978 11593.2283302991 1.17233001530545 9889.04845814978 1234.75386986455 0.124860736105198 0.106506473838482 188.002248887858 0 0 NA NA NA NA NA +M188T942 M188.0102T15.69 188.010165224817 188.009420824885 188.010791822793 15.6917333333333 15.6206283419685 15.8967666666667 616 382 0 2 4 96 0 7637.84801762115 Inf 1 1 1 1 0.801514319229408 0.251617615677757 1 7291.96750180532 5844.61636805246 0.801514319229408 7626.67923483552 1919.00684460838 0.251617615677757 0.313927785993478 188.010165224817 0 0 NA NA NA NA NA +M188T909 M188.0102T15.16 188.010184579358 188.008712521537 188.010644013694 15.156875 14.7664833333333 15.3825 542 451 0 0 0 100 0 111162.218061674 Inf 1 1 1 1 0.536442691347401 0.0222314846699729 1 113265.979465806 60760.7068627363 0.536442691347401 111183.533173643 2471.77501330327 0.0222314846699729 0.0414424225151307 188.010184579358 0 0 NA NA NA NA NA +M188T641 M188.0353T10.68 188.0353096643 188.033975252137 188.036288682328 10.6769666666667 10.5739616753019 10.8134 644 431 0 0 0 100 0 9980.47356828194 Inf 0 0 0 0 1.16973829793061 0.159783883101767 1 9980.47356828194 11674.5421643036 1.16973829793061 9980.47356828194 1594.71882193463 0.159783883101767 0.136597975277411 188.0353096643 5.3 188.036 "kynurenic acid" NA NA NA NA +M188T785 M188.1009T13.09 188.100948854119 188.098653189915 188.102277050557 13.0884166666667 13.0202950086352 13.41445 469 433 3 1 2 98 146.75 15199.1035242291 103.571403912975 0 1 0 0 0.683653438160624 0.185479910223321 1 15957.4284222998 10909.3508051073 0.683653438160624 15199.3306725121 2819.1704885921 0.185479910223321 0.271306922294366 188.100948854119 0 0 NA NA NA NA NA +M189T648 M188.9863T10.8 188.986311836843 188.984952455961 188.986807327179 10.7951083333333 10.6412833333333 10.9348 532 434 0 0 0 100 0 25175.9207048458 Inf 0 0 0 0 0.994560517986095 0.153466526932326 1 25175.9207048458 25038.9767369883 0.994560517986095 25175.9207048458 3863.66111289632 0.153466526932326 0.154305870941955 188.986311836843 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +M189T612 M188.9863T10.2 188.986306481488 188.985048036627 188.986845924226 10.19825 9.87243333333333 10.3191333333333 517 431 0 0 0 100 0 78954.4317180617 Inf 0 1 1 1 1.00709433443562 0.047965622497446 1 96814.5934772049 97501.4285815805 1.00709433443562 78997.2135722306 3789.15052455573 0.047965622497446 0.0476277354140079 188.986306481488 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +M189T628 M188.9863T10.47 188.986311103105 188.985105041769 188.986818709869 10.47295 10.3333166666667 10.6263333333333 518 413 0 0 0 100 0 44905.1013215859 Inf 0 0 0 0 1.07290090084261 0.143038511952597 1 44905.1013215859 48178.7236603582 1.07290090084261 44905.1013215859 6423.15887212023 0.143038511952597 0.133319407076889 188.986311103105 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +M189T507 M188.9863T8.45 188.986287249268 188.984984750261 188.987051259266 8.4533 8.29960604217474 8.6759 494 338 0 0 0 100 0 6864.72026431718 Inf 0 0 0 0 2.15115014287825 0.161389179446729 1 6864.72026431718 14767.0439774051 2.15115014287825 6864.72026431718 1107.89157058949 0.161389179446729 0.0750246002033079 188.986287249268 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +M189T909 M189.0031T15.16 189.003067462187 189.001644541033 189.003521641023 15.1578 14.7664833333333 15.38365 553 450 0 0 0 100 0 60677.6607929515 Inf 1 1 1 1 0.535045428758744 0.0421687589181357 1 63738.9082456098 34103.2114908865 0.535045428758744 60853.2396084629 2566.10559043682 0.0421687589181357 0.078813417798865 189.003067462187 5.3 189.004 citrate NA NA NA NA +M190T612 M189.9894T10.2 189.989433089072 189.98838159378 189.990061402952 10.1984833333333 10.0941166666667 10.3154333333333 359 352 0 1 2 98 0 5520.52422907489 Inf 0 0 1 0 1.03923224710165 0.17316302891782 1 5747.23859202233 5972.71567661666 1.03923224710165 5525.77737931796 956.860348128272 0.17316302891782 0.166625919664022 189.989433089072 0 0 NA NA NA NA NA +M190T909 M190.0065T15.14 190.006479606211 190.004960500634 190.007368976115 15.1434833333333 14.7322666666667 15.43505 534 444 0 0 0 100 0 5149.92731277533 Inf 1 1 1 1 0.544631909935296 0.0644634694952181 1 5525.86652351255 3009.56323874816 0.544631909935296 5156.49816654918 332.405762261491 0.0644634694952181 0.118361536148105 190.006479606211 0 0 NA NA NA NA NA +M190T126 M190.0179T2.1 190.017914453358 190.015777045405 190.018641786703 2.10445 1.93335 2.29406666666667 430 405 0 0 0 100 0 3155.26431718062 Inf 1 1 1 1 0.636201279619929 0.0759342534927893 1 3269.16450121093 2079.84663895844 0.636201279619929 3155.98101187248 239.647062173955 0.0759342534927893 0.119355706951977 190.017914453358 0 190.018 16708-09-1 NA NA NA NA +M190T726 M190.051T12.1 190.050955558763 190.049624641219 190.05149108416 12.097 12.0281950086352 12.1317166666667 410 410 0 0 0 100 0 5711.88105726872 Inf 1 1 1 1 0.600920847126231 0.0656816401300186 1 5948.11302014084 3574.3451148656 0.600920847126231 5698.30086901525 374.273747031232 0.0656816401300186 0.109301650032823 190.050955558763 0 190.051 N-phenylmalimide NA NA NA NA +M191T59_1 M191.0197T0.98_1 191.01968670611 191.019391978375 191.019971948758 0.97695 0.924978341968547 1.01018333333333 450 450 0 0 0 100 0 1024986.39647577 Inf 0 0 0 0 0.357589164766695 0.0250566143709439 1 1024986.39647577 366524.029412996 0.357589164766695 1024986.39647577 25682.6888719568 0.0250566143709439 0.070070955274307 191.01968670611 0 191.020 "citric acid" NA NA NA NA +M191T125_2 M191.0199T2.09_2 191.019863933271 191.019317103626 191.021011908995 2.08911666666667 1.9521 2.1917 350 347 0 0 0 100 0 1813.63656387665 Inf 1 1 1 1 0.811886664433425 0.0965458942910063 1 1775.68585373931 1441.65566487402 0.811886664433425 1806.76479337235 174.435722749639 0.0965458942910063 0.118915482320899 191.019863933271 0 191.020 "citric acid" NA NA NA NA +M191T875 M191.0714T14.58 191.071361118519 191.069707608584 191.07249933159 14.5778333333333 14.4760833333333 14.6794 322 322 0 0 0 100 0 4079.90969162996 Inf 0 0 0 0 1.89524868672732 0.120010547700811 1 4079.90969162996 7732.44348502772 1.89524868672732 4079.90969162996 489.632196662359 0.120010547700811 0.0633217944121326 191.071361118519 0 191.071 "arginine chloride" NA NA NA NA +M191T861 M191.1077T14.36 191.107725464477 191.106161918298 191.108707620273 14.3561333333333 14.2508166666667 14.5421333333333 252 249 0 0 0 100 0 31509.8061674009 Inf 0 0 0 0 5.36053782598789 0.0618061456408598 1 31509.8061674009 168909.507849899 5.36053782598789 31509.8061674009 1947.49966909764 0.0618061456408598 0.0115298404091514 191.107725464477 0 191.108 Ibufenac NA NA NA NA +M192T59 M192.0231T0.98 192.023128161054 192.022819973273 192.023426917292 0.976966666666667 0.924978341968547 1.14808333333333 451 450 0 0 0 100 0 70162.7026431718 Inf 0 0 0 0 0.356039651147183 0.0278103310937449 1 70162.7026431718 24980.7041726184 0.356039651147183 70162.7026431718 1951.24799093858 0.0278103310937449 0.0781102076809093 192.023128161054 0 0 NA NA NA NA NA +M193T126 M192.9812T2.1 192.981215295516 192.980588044872 192.982062284368 2.10481666666667 2.03771666666667 2.2087 365 362 0 0 0 100 0 4264.07488986784 Inf 1 0 0 1 0.907778462758468 0.093134883129239 1 4546.85758400217 4127.53938798718 0.907778462758468 4275.44226806463 398.192815962008 0.093134883129239 0.102596489066539 192.981215295516 0 0 NA NA NA NA NA +M193T59 M193.0242T0.98 193.024233167437 193.023337140643 193.02525117678 0.976916666666667 0.7888 1.16358333333333 456 436 0 2 4 96 0 15994.9118942731 Inf 0 1 1 0 0.403723196227354 0.230189478292885 1 15226.2903436686 6147.2066042316 0.403723196227354 15972.5427883038 3676.71129145043 0.230189478292885 0.570166590485565 193.024233167437 0 0 NA NA NA NA NA +M193T776 M193.0354T12.93 193.035379571188 193.033967285311 193.035869831586 12.9343333333333 12.7449833333333 13.0382755998982 455 403 0 0 0 100 0 23228.4295154185 Inf 1 0 0 0 1.97444860894752 0.060644451571021 1 22686.3287057671 44792.9901552281 1.97444860894752 23224.7128571721 1408.44997411764 0.060644451571021 0.0307146265019009 193.035379571188 0 193.035 beta-D-glucuronate NA NA NA NA +M193T726 M193.0354T12.1 193.035373079321 193.033994415466 193.035919163478 12.0963745833539 12.0281950086352 12.1157833333333 448 448 0 0 0 100 0 146196.594713656 Inf 0 1 1 0 0.562915010430892 0.0348058781101621 1 146500.546985462 82467.356934453 0.562915010430892 146390.3385447 5095.24427989221 0.0348058781101621 0.0618314975888091 193.035373079321 0 193.035 beta-D-glucuronate NA NA NA NA +M193T961 M193.0354T16.01 193.035368761982 193.033986675982 193.035965441524 16.0149166666667 15.9628116753019 16.0494833333333 433 433 0 1 2 98 0 33072.9955947137 Inf 0 0 0 0 1.54625951855176 0.152985493671134 1 33072.9955947137 51139.4342453465 1.54625951855176 33072.9955947137 5059.6885582405 0.152985493671134 0.0989390796536024 193.035368761982 0 193.035 beta-D-glucuronate NA NA NA NA +M193T709 M193.0354T11.82 193.035382677517 193.033917964077 193.035855359859 11.8235666666667 11.6673833333333 11.8578 439 433 0 1 2 98 0 86100.0947136564 Inf 1 1 0 0 0.686216391546486 0.149928684964706 1 89125.7237805494 61159.5325666575 0.686216391546486 86128.2853456135 12913.1005601328 0.149928684964706 0.218486015215725 193.035382677517 0 193.035 beta-D-glucuronate NA NA NA NA +M193T645 M193.0354T10.75 193.035385667219 193.034206841893 193.036143784943 10.7459666666667 10.5903333333333 10.8827333333333 445 436 0 0 0 100 0 11686.5925110132 Inf 0 0 0 0 0.918703956232049 0.0984134301564744 1 11686.5925110132 10736.5187747397 0.918703956232049 11686.5925110132 1150.11765584978 0.0984134301564744 0.107122027165426 193.035385667219 0 193.035 beta-D-glucuronate NA NA NA NA +M193T512 M193.0354T8.54 193.03537250363 193.03404143329 193.036598716488 8.53888333333333 8.45196666666667 8.70876666666667 385 381 0 2 4 96 0 2270.94052863436 Inf 1 0 1 0 0.755847390382052 0.235506456456009 1 2250.49061069732 1701.02745517488 0.755847390382052 2273.25270551054 535.365689303822 0.235506456456009 0.311579373631189 193.03537250363 0 193.035 beta-D-glucuronate NA NA NA NA +M193T891 M193.0354T14.85 193.035387287305 193.033850731732 193.035796381192 14.8518666666667 14.7823950086352 14.9200333333333 376 376 0 0 0 100 0 23055.4581497797 Inf 0 0 0 0 2.40070123737434 0.052839340744459 1 23055.4581497797 55349.2669084086 2.40070123737434 23055.4581497797 1218.23520919583 0.052839340744459 0.0220099610571491 193.035387287305 0 193.035 beta-D-glucuronate NA NA NA NA +M193T429 M193.0354T7.15 193.035404841708 193.03454304479 193.036222474209 7.15305 7.03353937550807 7.37568333333333 413 402 0 1 2 98 0 2805.40308370044 Inf 1 1 0 1 0.80398451102281 0.192705860767109 1 3253.79650668636 2616.00199339596 0.80398451102281 2795.47280324713 538.703992800782 0.192705860767109 0.23968852400148 193.035404841708 0 193.035 beta-D-glucuronate NA NA NA NA +M193T102 M193.0354T1.69 193.035362322715 193.034623538639 193.036074203407 1.69408333333333 1.61035604217474 1.84955 333 332 0 2 4 96 0 2464.80396475771 Inf 0 1 0 0 1.14103246030169 0.254393747140767 1 2590.59846583521 2955.95694112574 1.14103246030169 2468.66031237225 628.011747282073 0.254393747140767 0.222950490885688 193.035362322715 0 193.035 beta-D-glucuronate NA NA NA NA +M193T41 M193.0354T0.68 193.035360855805 193.034275961371 193.035754870604 0.68455 0.583875599898232 0.8573 380 376 0 2 4 96 0 46864.2334801762 Inf 1 1 0 0 0.700214132850088 0.248315688807988 1 43265.6703086164 30295.2338173256 0.700214132850088 46591.4769765697 11569.3946980185 0.248315688807988 0.354628216081939 193.035360855805 0 193.035 beta-D-glucuronate NA NA NA NA +M193T850 M193.0506T14.17 193.050631521258 193.049091506769 193.05112368343 14.1659666666667 14.0629333333333 14.2202166666667 454 446 0 0 0 100 0 52498.0374449339 Inf 0 0 0 0 0.769615805539945 0.0508262327293126 1 52498.0374449339 40403.319377449 0.769615805539945 52498.0374449339 2668.27746900838 0.0508262327293126 0.0660410458873751 193.050631521258 0 193.051 "Dimethyl phthalate" NA NA NA NA +M193T981 M193.087T16.36 193.086974086454 193.085393558467 193.087838507773 16.3568666666667 16.2878616753019 16.5966 500 437 8 2 4 96 552.6875 2543.61674008811 4.60226934766592 0 0 0 0 0.443111626587086 0.253210436779969 1 2543.61674008811 1127.10615111458 0.443111626587086 2543.61674008811 644.070305758549 0.253210436779969 0.57143713138433 193.086974086454 0 193.087 "2-Methoxy-3,4-dimethylphenyl acetate" NA NA NA NA +M194T726 M194.0388T12.1 194.038824298492 194.037554565047 194.039398418165 12.0961666666667 12.0281950086352 12.1306 416 416 0 0 0 100 0 9724.38546255507 Inf 1 1 1 1 0.599337118560621 0.0580741245329339 1 10410.1650258214 6239.19831031633 0.599337118560621 9728.03335639652 564.947020599907 0.0580741245329339 0.0968972598800584 194.038824298492 0 0 NA NA NA NA NA +M194T961 M194.0389T16.02 194.03885868366 194.037281236924 194.039723555962 16.0151 15.8778166666667 16.2032833333333 271 268 0 3 6 94 0 1878.95814977974 Inf 0 0 0 1 1.95808870656603 0.298734605008373 1 1910.10954424703 3740.16392689409 1.95808870656603 1877.45775168666 560.861599870023 0.298734605008373 0.15256438791901 194.03885868366 0 0 NA NA NA NA NA +M194T892 M194.0388T14.87 194.038805814417 194.037342705836 194.040028378864 14.8690666666667 14.6116666666667 15.0916833333333 188 178 0 3 6 94 0 1306.38766519824 Inf 0 0 0 0 3.00303912982536 0.273662407251616 1 1306.38766519824 3923.1332773115 3.00303912982536 1306.38766519824 357.509193261969 0.273662407251616 0.0911284853179822 194.038805814417 0 0 NA NA NA NA NA +M194T378 M194.0459T6.3 194.045862002992 194.044635722946 194.046513112561 6.297575 6.19351666666667 6.41775 346 346 0 0 0 100 0 165736.052863436 Inf 0 0 0 0 1.22711820282666 0.069950259965288 1 165736.052863436 203377.727333364 1.22711820282666 165736.052863436 11593.2799834181 0.069950259965288 0.0570036853859376 194.045862002992 0 194.046 51-59-2 NA NA NA NA +M194T668 M194.0459T11.14 194.045861496274 194.043741418231 194.046591279451 11.1387666666667 10.91555 11.4641 457 428 0 0 0 100 0 22311.3436123348 Inf 0 0 0 0 1.22025530250282 0.122092112251374 1 22311.3436123348 27225.5353489139 1.22025530250282 22311.3436123348 2724.03906879616 0.122092112251374 0.100054563992433 194.045861496274 0 194.046 51-59-2 NA NA NA NA +M194T612 M194.0458T10.19 194.045830932376 194.044307306218 194.047126277661 10.1943166666667 10.0968666666667 10.3687 280 272 0 3 6 94 0 2141.03744493392 Inf 0 0 0 0 1.48942693581229 0.294321633714154 1 2141.03744493392 3188.9188410673 1.48942693581229 2141.03744493392 630.15363863613 0.294321633714154 0.197607298913015 194.045830932376 0 194.046 51-59-2 NA NA NA NA +M194T850 M194.054T14.17 194.054018157641 194.052521151256 194.055395609852 14.16635 14.0992893755081 14.4424166666667 453 438 0 0 0 100 0 5796.52422907489 Inf 0 0 0 0 0.761585976956232 0.08935728888604 1 5796.52422907489 4414.55156795047 0.761585976956232 5796.52422907489 517.961690072375 0.08935728888604 0.117330533373483 194.054018157641 0 0 NA NA NA NA NA +M195T78 M194.9275T1.3 194.92746589008 194.927063599505 194.92782731425 1.30045 1.11375 1.47308333333333 559 442 0 0 0 100 0 83499.2973568282 Inf 1 1 1 1 0.474938949002457 0.0475649709293845 1 78056.2181317526 37071.9382026011 0.474938949002457 83508.5916485952 3972.08373411927 0.0475649709293845 0.100149652980216 194.92746589008 0 0 NA NA NA NA NA +M195T38_1 M195.051T0.63_1 195.050999708501 195.050689451575 195.051375755197 0.63495 0.565695008635214 0.770016666666667 449 448 0 0 0 100 0 436841.13215859 Inf 0 0 0 0 0.589289884109719 0.0581902676489951 1 436841.13215859 257426.060144094 0.589289884109719 436841.13215859 25419.9024003984 0.0581902676489951 0.0987464221228014 195.050999708501 0 195.051 "D-Galactonic acid" NA NA NA NA +M195T378 M195.0492T6.3 195.04916575496 195.048267319554 195.049708787322 6.297575 6.19351666666667 6.40033333333333 318 318 0 0 0 100 0 16241.0925110132 Inf 0 0 0 0 1.22280721602824 0.0928003738406241 1 16241.0925110132 19859.7251186491 1.22280721602824 16241.0925110132 1507.17945660219 0.0928003738406241 0.0758912546673107 195.04916575496 0 195.05 "1,3-Dimethyluric acid" NA NA NA NA +M195T425 M195.0524T7.08 195.05235820565 195.049290215238 195.052864452405 7.0834 6.82771666666667 7.49493333333333 456 443 0 0 0 100 0 60873.5859030837 Inf 0 0 0 1 0.924374322369679 0.0686731176401488 1 64111.1297043667 59262.6820768285 0.924374322369679 60833.0349561118 4177.59416594836 0.0686731176401488 0.0742914596157344 195.05235820565 0 195.052 4420-74-0 NA NA NA NA +M195T788 M195.0663T13.14 195.066265297831 195.064901663784 195.066885780435 13.1397833333333 13.0721333333333 13.2261666666667 388 388 0 0 0 100 0 2988.4845814978 Inf 0 0 1 0 0.965794156262771 0.117089234112796 1 3190.83941842711 3081.6940638898 0.965794156262771 2989.46347698599 350.033988928467 0.117089234112796 0.121236221355785 195.066265297831 5.1 195.067 2034-61-9 NA NA NA NA +M195T696 M195.0659T11.6 195.065924185181 195.063747919189 195.066683856147 11.5991 11.5319950086352 11.6696 352 351 0 3 6 94 0 4913.61674008811 Inf 0 0 0 0 1.23219638397923 0.29692412039292 1 4913.61674008811 6054.54077939638 1.23219638397923 4913.61674008811 1458.97132849859 0.29692412039292 0.240971426514043 195.065924185181 0 0 NA NA NA NA NA +M196T54 M195.811T0.91 195.810950189943 195.809826006201 195.811868442103 0.908333333333333 0.635192266564898 1.25091666666667 648 446 0 0 0 100 0 12155.5022026432 Inf 0 1 0 0 0.416036115903413 0.120021426492806 1 11912.7179479918 4956.12090493539 0.416036115903413 12161.7513539681 1459.67074615407 0.120021426492806 0.288487998769488 195.810950189943 0 0 NA NA NA NA NA +M196T70 M196.0284T1.16 196.02838867625 196.024555353332 196.029760289156 1.16411666666667 0.959966666666667 1.35355 460 400 0 2 4 96 0 4036.66079295154 Inf 0 0 0 0 0.776365291319181 0.237740257360993 1 4036.66079295154 3133.92333247654 0.776365291319181 4036.66079295154 959.676775795332 0.237740257360993 0.306222161164664 196.02838867625 0 196.028 Tauropine NA NA NA NA +M196T771 M196.0438T12.85 196.04375102368 196.037397304037 196.04430275958 12.8500333333333 12.7986833333333 13.0205166666667 155 153 0 0 0 100 0 6282.78193832599 Inf 0 0 0 0 3.741850020534 0.0992848795192561 1 6282.78193832599 23509.2277249357 3.741850020534 6282.78193832599 623.785247792454 0.0992848795192561 0.0265336341580808 196.04375102368 0 196.044 S-Phenyl-L-cysteine NA NA NA NA +M196T425 M196.0555T7.08 196.055465585297 196.054625126373 196.062022190157 7.08355 6.79348333333333 7.32415 359 343 0 1 2 98 0 4491.97136563877 Inf 0 0 0 0 1.07315676179087 0.171584772301974 1 4491.97136563877 4820.58944480623 1.07315676179087 4491.97136563877 770.753883960117 0.171584772301974 0.159887891882296 196.055465585297 0 0 NA NA NA NA NA +M197T78 M196.9235T1.3 196.923488180471 196.923001570115 196.923974554403 1.30199166666667 1.11375 1.5063 536 428 0 1 2 98 0 7669.37444933921 Inf 1 1 1 0 0.520053045216341 0.159503076051958 1 7460.94375771223 3880.0865213861 0.520053045216341 7616.21897685792 1214.81035469414 0.159503076051958 0.306705397688048 196.923488180471 0 0 NA NA NA NA NA +M197T61 M196.9235T1.01 196.923516293268 196.922979611925 196.924519157491 1.00975 0.70155 1.11276666666667 360 282 0 3 6 94 0 8263.2577092511 Inf 1 1 1 1 1.03366731915021 0.298467224339508 1 8990.193938999 9292.8696675656 1.03366731915021 8243.67985359129 2460.46824424491 0.298467224339508 0.288745923190142 196.923516293268 0 0 NA NA NA NA NA +M197T33 M196.947T0.55 196.947027929409 196.946650869163 196.951886756614 0.549416666666667 0.445911675301881 0.890066666666667 721 414 0 0 0 100 0 19989.8436123348 Inf 1 1 0 1 0.586551477686973 0.0393747134949606 1 20460.4288461957 12001.0947738453 0.586551477686973 19992.0477650522 787.181152926497 0.0393747134949606 0.0671291693786745 196.947027929409 0 196.947 "Ammonium molybdate(VI)" NA NA NA NA +M197T127 M197.0455T2.12 197.045498728975 197.044314422368 197.046098569847 2.12153333333333 2.03810604217474 2.24301666666667 361 360 0 0 0 100 0 12203.0814977974 Inf 0 1 0 0 0.905126908705805 0.0781203267617368 1 12024.2029691304 10883.4296631001 0.905126908705805 12198.1350275317 952.922294234561 0.0781203267617368 0.0863086999296453 197.045498728975 0 197.045 "Sodium Danshensu" NA NA NA NA +M197T669 M197.0455T11.15 197.045537954846 197.044010202727 197.046256502258 11.1547666666667 10.9839333333333 11.4299833333333 388 381 0 2 4 96 0 2968.92070484582 Inf 0 0 0 0 0.968512216726216 0.250013934698486 1 2968.92070484582 2875.43597313458 0.968512216726216 2968.92070484582 742.271547226306 0.250013934698486 0.25814226230784 197.045537954846 0 197.046 Danshensu NA NA NA NA +M197T53_2 M197.068T0.89_2 197.067965818026 197.06756946043 197.075569239203 0.89145 0.599333333333333 0.99442661054377 450 370 0 0 0 100 0 16566.4405286344 Inf 0 1 1 1 0.925646487587393 0.0585339396082059 1 14874.4359619707 13768.4694030418 0.925646487587393 16536.8553466627 967.967292171191 0.0585339396082059 0.0632357389058635 197.067965818026 0 197.068 "dimethyluric acid" NA NA NA NA +M197T756 M197.0819T12.59 197.081921158307 197.080518376334 197.082451846957 12.5922083333333 12.5405 12.6789432696044 402 396 0 0 0 100 0 6479.19823788546 Inf 0 1 0 0 0.858280604039074 0.0854234367987106 1 6825.03237621149 5857.79291044104 0.858280604039074 6476.52368331703 553.246911537185 0.0854234367987106 0.0995285648967335 197.081921158307 0 197.082 "Ethylene glycol dimethacrylate" NA NA NA NA +M197T746 M197.0819T12.44 197.081905788347 197.080273860841 197.083583776917 12.440575 12.2174 12.5242783419685 448 436 0 0 0 100 0 38521.3237885463 Inf 0 0 0 0 0.992437066988498 0.0623906677270355 1 38521.3237885463 38229.9895972191 0.992437066988498 38521.3237885463 2403.37111289674 0.0623906677270355 0.062866119981146 197.081905788347 0 197.082 "Ethylene glycol dimethacrylate" NA NA NA NA +M198T54 M197.8079T0.91 197.807927345532 197.80754379395 197.808878036621 0.908001388888889 0.635192266564898 1.2679 670 450 0 0 0 100 0 15125.449339207 Inf 0 0 0 0 0.398814917658069 0.12082628346732 1 15125.449339207 6032.25483275715 0.398814917658069 15125.4493392071 1827.55182942963 0.12082628346732 0.302963299810447 197.807927345532 0 0 NA NA NA NA NA +M198T791 M198.1136T13.19 198.113560080077 198.11218635149 198.114263549404 13.1912 13.0202333333333 13.2106166666667 435 434 0 1 2 98 0 35584.9449339207 Inf 0 0 1 0 0.794463936084405 0.17115763543403 1 37078.2503176048 29457.3326904472 0.794463936084405 35599.4094072375 6093.11073699073 0.17115763543403 0.21543789171551 198.113560080077 0 198.114 "diisopropyliminodiacetic acid" NA NA NA NA +M199T813_1 M199.0976T13.55_1 199.097562666936 199.09618479159 199.098076733532 13.5517333333333 13.4830432696044 13.5872166666667 446 446 0 0 0 100 0 11234.6762114537 Inf 0 1 1 0 0.682364183034866 0.0863813645581016 1 12061.5847886125 8230.39345038734 0.682364183034866 11241.1438574129 971.025345597248 0.0863813645581016 0.126591293484828 199.097562666936 0 199.098 9010-88-2 NA NA NA NA +M199T740 M199.0976T12.34 199.09758085507 199.096171876701 199.09831614624 12.33665 12.2676616753019 12.5084227088414 409 374 0 1 2 98 0 3668.73127753304 Inf 0 1 1 0 0.854124524736457 0.17950879186126 1 3741.0387183336 3195.31291731737 0.854124524736457 3664.49908156978 657.809802909288 0.17950879186126 0.210167003361305 199.09758085507 0 199.098 9010-88-2 NA NA NA NA +M199T663 M199.0976T11.05 199.097562847781 199.09623279875 199.099048550281 11.052925 10.91525 11.1917833333333 368 361 0 2 4 96 0 2787.03083700441 Inf 0 0 0 0 1.01425640876577 0.245226999794341 1 2787.0308370044 2826.76388785955 1.01425640876577 2787.03083700441 683.455210492903 0.245226999794341 0.241780084084214 199.097562847781 0 199.098 9010-88-2 NA NA NA NA +M199T795 M199.1339T13.24 199.133934893686 199.132706454718 199.13480638744 13.2432333333333 13.05395 13.26205 436 434 0 0 0 100 0 10269.0088105727 Inf 0 0 1 0 0.779429614138008 0.0802008156656372 1 10467.2530278405 8158.48698857463 0.779429614138008 10270.4221637838 823.696234765901 0.0802008156656372 0.10289680326598 199.133934893686 0 0 NA NA NA NA NA +M200T54 M199.805T0.91 199.804957999255 199.804085677773 199.805629149203 0.907241666666667 0.635192266564898 1.21658333333333 628 442 0 0 0 100 0 7494.46035242291 Inf 0 0 0 0 0.406029539846117 0.123368194948589 1 7494.46035242291 3042.97228828924 0.406029539846117 7494.46035242291 924.578045792178 0.123368194948589 0.30384044223813 199.804957999255 0 0 NA NA NA NA NA +M200T845 M200.1292T14.08 200.129199554705 200.12768457214 200.130469379569 14.0815833333333 14.0125950086352 14.32025 459 446 0 0 0 100 0 54990.4625550661 Inf 0 1 0 0 0.739598947657296 0.0664084715497574 1 54492.5001191946 40302.5957433714 0.739598947657296 55047.1710774303 3655.59849439016 0.0664084715497574 0.0897898405076271 200.129199554705 0 200.129 "2-octanamidoacetic acid" NA NA NA NA +M201T1111 M201.0227T18.51 201.022669158726 201.021135349871 201.023309351105 18.5114333333333 18.3720833333333 18.6344833333333 461 440 0 0 0 100 0 12435.1563876652 Inf 0 0 0 0 1.73894542473305 0.131457119644637 1 12435.1563876652 21624.0583061704 1.73894542473305 12435.1563876652 1634.68984105307 0.131457119644637 0.0755958857448426 201.022669158726 5.0 201.022 "4-ethylphenyl sulfate" NA NA NA NA +M201T797 M201.1132T13.28 201.11321033632 201.111833248976 201.113944545495 13.27915 13.2255616753019 13.3057833333333 432 432 0 0 0 100 0 7554.16519823789 Inf 1 1 1 1 0.646265334076277 0.0622497011004902 1 8070.44863945423 5215.65118612233 0.646265334076277 7571.85530893878 471.345729757599 0.0622497011004902 0.0963222036185265 201.11321033632 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +M201T854 M201.1132T14.23 201.113226614314 201.111649336267 201.113850817591 14.2314666666667 14.0990422665649 14.25325 453 448 4 0 0 100 735.125 21778.1916299559 29.6251544022526 0 0 0 0 0.853580062027148 0.0669638767306827 1 21778.191629956 18589.4301623369 0.853580062027148 21778.191629956 1458.35213972556 0.0669638767306827 0.0784506102118315 201.113226614314 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +M201T834 M201.1132T13.89 201.113224136488 201.111829567774 201.113985839 13.8941333333333 13.8414950086352 14.0134333333333 431 427 0 0 0 100 0 17316.0859030837 Inf 1 0 0 0 0.822063000342019 0.0536121308369591 1 18186.7153087441 14950.6257530723 0.822063000342019 17322.5445221815 928.698523352244 0.0536121308369591 0.0652165719837212 201.113224136488 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +M201T647 M201.1132T10.78 201.113215983278 201.111733126693 201.114283416658 10.7787333333333 10.5916166666667 10.9168833333333 448 443 0 0 0 100 0 80607.7026431718 Inf 1 1 1 1 0.497956729048952 0.0322529662811566 1 79612.2744795108 39643.4677919645 0.497956729048952 80471.7293269131 2595.45197256729 0.0322529662811566 0.0647706204166706 201.113215983278 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +M201T702 M201.1132T11.7 201.113217266492 201.111891417629 201.114042681892 11.7034666666667 11.5681 11.7377166666667 389 388 0 2 4 96 0 2943.7422907489 Inf 1 0 0 0 0.854070878739833 0.250913838803205 1 3040.08128528314 2596.44489476229 0.854070878739833 2939.52705572581 737.568017818044 0.250913838803205 0.293785732600348 201.113217266492 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +M202T651 M202.1087T10.85 202.108663610445 202.107758459167 202.117054468556 10.8470833333333 10.6603666666667 11.0349833333333 439 398 0 1 2 98 0 13143.5837004405 Inf 0 1 1 0 0.845347238724534 0.160527944038867 1 13413.9954538217 11339.4840171516 0.845347238724534 13153.6711557839 2111.53178720133 0.160527944038867 0.18989586371758 202.108663610445 0 202.109 "Glutamic acid diethyl ester" NA NA NA NA +M203T891 M203.0019T14.85 203.00194941501 203.000362743976 203.002380044032 14.8517333333333 14.3727 15.0518666666667 539 450 0 0 0 100 0 288627.605726872 Inf 0 1 0 0 0.886048186255442 0.0729607401272449 1 281271.861175084 249220.422438876 0.886048186255442 288827.053607197 21073.0355999526 0.0729607401272449 0.0823439867707272 203.00194941501 0 203.002 "Guaiacol sulfate" NA NA NA NA +M203T735 M203.002T12.25 203.001965014477 203.000551623202 203.002505732464 12.2499916666667 12.02735 12.3196333333333 450 441 0 0 0 100 0 61082.8832599119 Inf 0 1 0 0 0.939188958685622 0.0643975137374267 1 63097.9431109912 59260.8914856164 0.939188958685622 61122.4946698412 3936.13669016689 0.0643975137374267 0.0685671537573758 203.001965014477 0 203.002 "Guaiacol sulfate" NA NA NA NA +M203T756 M203.002T12.59 203.00197180674 203.000592830299 203.003147305775 12.5932166666667 12.5403 12.8156666666667 344 332 0 3 6 94 0 20375.6211453745 Inf 0 0 0 0 1.60423937188927 0.289161111059171 1 20375.6211453744 32687.3736681093 1.60423937188927 20375.6211453745 5891.83724891721 0.289161111059171 0.180248107686469 203.00197180674 0 203.002 "Guaiacol sulfate" NA NA NA NA +M203T843 M203.002T14.05 203.00198782203 203.001495985871 203.00309051924 14.04735 13.9434166666667 14.15735 159 159 0 1 2 98 0 14473.0726872247 Inf 0 0 0 0 3.07242204698645 0.168249362830905 1 14473.0726872247 44467.3876118664 3.07242204698645 14473.0726872247 2435.08525783093 0.168249362830905 0.0547611494312544 203.00198782203 0 203.002 "Guaiacol sulfate" NA NA NA NA +M203T758 M203.1289T12.63 203.128873744191 203.127498274991 203.129464630323 12.6274833333333 12.5766762774377 12.6460333333333 351 351 0 3 6 94 0 8405.62334801762 Inf 0 0 0 0 1.04598922159495 0.279775148952267 1 8405.62334801762 8792.19142281327 1.04598922159495 8405.62334801762 2351.68452422828 0.279775148952267 0.267474217875457 203.128873744191 0 203.129 1,4,8,11-Tetraoxacyclotetradecane NA NA NA NA +M203T781 M203.1289T13.02 203.128869514201 203.127589926759 203.129415355401 13.0198833333333 12.8669833333333 13.13475 393 385 0 0 0 100 0 4551.72466960352 Inf 0 1 0 0 0.889858462798882 0.107161048703486 1 4754.15727175771 4230.52708175045 0.889858462798882 4556.25820006344 488.253406882654 0.107161048703486 0.1204248239281 203.128869514201 0 203.129 1,4,8,11-Tetraoxacyclotetradecane NA NA NA NA +M204T735 M204.0051T12.25 204.00513364007 204.00327761456 204.006790301435 12.2498666666667 12.0454333333333 12.31985 390 380 0 1 2 98 0 4889.44933920705 Inf 1 1 0 0 0.957760822604158 0.171806445162946 1 5241.93401000633 5020.51902946038 0.957760822604158 4884.28497281993 839.15163834299 0.171806445162946 0.179383454729129 204.00513364007 0 204.005 nitroquinoxaline-2,3-dione NA NA NA NA +M204T891 M204.0051T14.85 204.005098852514 204.00351159304 204.006218583075 14.85145 14.5605666666667 15.228 533 432 0 0 0 100 0 23306.9581497797 Inf 1 1 0 1 0.882860386038082 0.0538865889093002 1 22271.9619806749 19663.0329520841 0.882860386038082 23351.7849980951 1258.34803849071 0.0538865889093002 0.0610363651620175 204.005098852514 0 204.005 nitroquinoxaline-2,3-dione NA NA NA NA +M204T655 M204.0302T10.92 204.030239330307 204.02886661653 204.031101313789 10.916925 10.8488060421747 11.2760166666667 578 399 0 0 0 100 0 4774.75550660793 Inf 0 0 1 0 0.909130000647461 0.110398403223597 1 5022.57765961203 4566.17603093501 0.909130000647461 4774.70739770234 527.120072566236 0.110398403223597 0.121433021839533 204.030239330307 4.9 204.031 "xanthurenic acid" NA NA NA NA +M204T758_1 M204.0666T12.63_1 204.066602028482 204.065227671034 204.069012492267 12.6261916666667 12.4567 12.646 436 435 0 0 0 100 0 79480.3303964758 Inf 0 1 0 0 0.888240842636209 0.0635525268524576 1 78973.2127036563 70147.2329975842 0.888240842636209 79422.5841343699 5047.50591089112 0.0635525268524576 0.0715487554747428 204.066602028482 0 204.067 5-Ethyl-5-phenyloxazolidinedione NA NA NA NA +M205T612 M204.9812T10.2 204.981232512787 204.979827452814 204.981944699816 10.197225 10.0103 10.2497 414 386 0 0 0 100 0 9130.28854625551 Inf 0 0 0 0 1.09103268806684 0.0923476984956016 1 9130.28854625551 9961.44325544704 1.09103268806684 9130.28854625551 843.161133847448 0.0923476984956016 0.0846424671832967 204.981232512787 4.9 204.982 5-Sulfooxymethylfurfural NA NA NA NA +M205T891 M204.9981T14.85 204.998066321361 204.993228804901 204.99932962644 14.84565 14.3206 15.2960833333333 524 415 0 0 0 100 0 12697.1453744493 Inf 1 1 0 1 0.88052131548255 0.0410033373723598 1 12129.281704811 10680.0910825786 0.88052131548255 12716.3465046744 521.412645874994 0.0410033373723598 0.0465671150162774 204.998066321361 4.9 204.999 "3-Oxalomalic acid" NA NA NA NA +M205T88 M205.0353T1.47 205.035323790896 205.034432772497 205.036034678654 1.47196666666667 1.37053333333333 1.54155 359 358 0 2 4 96 0 2057.57488986784 Inf 0 1 0 0 0.959201811769208 0.243627724062765 1 2237.77377219128 2146.47665661549 0.959201811769208 2062.90279453163 502.580312794459 0.243627724062765 0.253990058268764 205.035323790896 4.9 205.036 "Homocitric acid" NA NA NA NA +M205T758 M205.0699T12.63 205.069916183993 205.068383927099 205.07165555601 12.6261583333333 12.5584783419685 12.84865 382 369 0 0 0 100 0 9313.04185022026 Inf 0 1 0 1 0.95336885601407 0.076989939444836 1 9847.10729414349 9387.92541606539 0.95336885601407 9305.33340777896 716.417055578911 0.076989939444836 0.0807556686576929 205.069916183993 0 205.07 4-Azido-L-phenylalanine NA NA NA NA +M206T692 M206.0823T11.53 206.082258175636 206.080843944205 206.082900072845 11.532475 11.3616833333333 11.6524833333333 410 408 0 0 0 100 0 7741.71365638767 Inf 0 0 0 0 0.827824448270829 0.0854913973818818 1 7741.71365638767 6408.77983626986 0.827824448270829 7741.71365638767 661.849918614979 0.0854913973818818 0.103272375635266 206.082258175636 0 206.082 "Moroxydine hydrochloride" NA NA NA NA +M206T647 M206.0822T10.78 206.082244169055 206.081069933311 206.083185855894 10.780075 10.7290393755081 10.9851166666667 354 352 0 1 2 98 0 1840.56607929515 Inf 0 0 0 0 0.987617597644439 0.180088259346269 1 1840.56607929515 1817.77544953932 0.987617597644439 1840.56607929515 331.464341432052 0.180088259346269 0.182346142652578 206.082244169055 0 206.082 "Moroxydine hydrochloride" NA NA NA NA +M207T423 M206.9969T7.05 206.996882637681 206.995443389414 206.997353582167 7.0502 6.7255 7.2541 471 448 0 0 0 100 0 36435.7268722467 Inf 0 1 0 0 0.695592510948719 0.209505200426188 1 37622.3195887854 26169.8037504785 0.695592510948719 36458.4718226865 7638.23944644445 0.209505200426188 0.301189557288999 206.996882637681 0 0 NA NA NA NA NA +M207T59 M207.0146T0.98 207.014622736091 207.013656975713 207.015782799156 0.977391666666667 0.718766666666667 1.21645 622 448 0 0 0 100 0 6268.2268722467 Inf 0 0 0 0 0.570223870554569 0.0717414721235011 1 6268.2268722467 3574.29258860667 0.570223870554569 6268.2268722467 449.691823419067 0.0717414721235011 0.125812818137075 207.014622736091 0 207.015 "hydroxycitric acid" NA NA NA NA +M207T848 M207.0663T14.13 207.066263975863 207.064690325035 207.067095891761 14.1329666666667 13.9082666666667 14.2373 473 429 0 0 0 100 0 63412.8524229075 Inf 1 1 1 1 0.736324504811914 0.0237750584570728 1 57278.2810638076 42175.4019407857 0.736324504811914 63421.191121147 1507.84252632245 0.0237750584570728 0.0322888323038303 207.066263975863 4.8 207.067 3709-21-5 NA NA NA NA +M207T648_1 M207.0663T10.8_1 207.066274938524 207.064823660628 207.067107021507 10.7967833333333 10.7461262774377 10.9168166666667 337 337 0 0 0 100 0 14222.5396475771 Inf 1 0 0 1 0.999242385970498 0.0530976949248803 1 13398.3244110324 13388.1736524868 0.999242385970498 14227.2891031567 755.436256407488 0.0530976949248803 0.0531379529835596 207.066274938524 4.8 207.067 3709-21-5 NA NA NA NA +M208T423 M208T7.05 207.999996148849 207.99878591745 208.001261817991 7.0504 6.92933333333333 7.37516666666667 400 376 0 1 2 98 0 2469.49779735683 Inf 0 1 0 1 0.817207872022808 0.263902020016544 1 2532.15250141539 2069.2949573189 0.817207872022808 2469.89472485837 651.81020711833 0.263902020016544 0.322931323903324 207.999996148849 0 208.000 "3,5-Dinitrophenyl isocyanate" NA NA NA NA +M208T628 M208.0616T10.47 208.061561576001 208.060272004609 208.062370948913 10.4721083333333 10.4040060421747 10.58995 368 367 0 0 0 100 0 15463.0286343612 Inf 0 0 0 0 1.30196217311623 0.0797044268463916 1 15463.0286343612 20132.2783637514 1.30196217311623 15463.0286343612 1232.4718346111 0.0797044268463916 0.0612186962817977 208.061561576001 0 208.062 "4-Nitrophenyl butyrate" NA NA NA NA +M208T848 M208.0697T14.13 208.06966523321 208.06803396716 208.070943827276 14.133075 13.9614166666667 14.2529166666667 400 387 0 0 0 100 0 7572.09251101322 Inf 1 1 1 1 0.737028893626685 0.0409448914054288 1 6709.46223108906 4945.0675250096 0.737028893626685 7574.08398725791 310.120046353872 0.0409448914054288 0.0555539840561093 208.06966523321 0 208.07 2',3'-Dideoxycytidinene NA NA NA NA +M209T785 M209.0796T13.09 209.079572535785 209.077981293041 209.082208813936 13.0884833333333 13.0202950086352 13.31195 427 412 1 2 4 96 10.25 4156.55066079295 405.517137638337 1 1 1 1 0.520324338373427 0.237694531201838 1 3890.8326963728 2024.49494846188 0.520324338373427 4126.45267689558 980.835234561265 0.237694531201838 0.456819936474409 209.079572535785 0 209.080 "Sodium hydrogen azelate" NA NA NA NA +M211T817 M210.9945T13.62 210.994463562251 210.993195729298 210.995297336089 13.6181833333333 13.2777166666667 13.7408833333333 468 445 0 1 2 98 0 3339.07488986784 Inf 1 1 1 1 0.291589026482159 0.179086072412981 1 3178.66743302965 926.86454230766 0.291589026482159 3355.54918947899 600.932125132353 0.179086072412981 0.614172880830061 210.994463562251 0 0 NA NA NA NA NA +M211T739_1 M211.0612T12.32_1 211.061209261522 211.059753872116 211.061781147235 12.3198 12.2676616753019 12.5263333333333 419 413 0 0 0 100 0 10267.5947136564 Inf 0 1 0 0 1.01187663780948 0.0628916933608298 1 10999.2599164471 11129.894142647 1.01187663780948 10272.4231486347 646.050086736626 0.0628916933608298 0.0621535185326332 211.061209261522 0 211.061 ASPERLIN NA NA NA NA +M211T855 M211.1339T14.25 211.133919443644 211.13239985807 211.135604264824 14.2529 14.0304166666667 14.4406666666667 375 353 0 3 6 94 0 2189.25550660793 Inf 0 0 0 0 1.16647149769466 0.288232890289353 1 2189.25550660793 2553.70414962924 1.16647149769466 2189.25550660793 631.015442251485 0.288232890289353 0.247098099575513 211.133919443644 0 211.134 "Dihydrojasmonic acid" NA NA NA NA +M212T818 M212.0023T13.64 212.002269674607 212.000809485965 212.002930344004 13.6364666666667 13.2948166666667 13.8422666666667 495 453 0 0 0 100 0 591546.046255507 Inf 1 1 1 1 0.476725762360606 0.0190493902616024 1 626892.867297649 298855.980080898 0.476725762360606 591240.929992334 11262.7792140567 0.0190493902616024 0.0399588018219855 212.002269674607 0 0 NA NA NA NA NA +M212T866 M212.0023T14.44 212.002271072026 212.000677884735 212.002843366602 14.441025 14.3193 14.6126 476 445 0 0 0 100 0 70462.4559471366 Inf 1 1 0 1 0.708962301428968 0.0514528767100792 1 77868.8990296159 55206.1138657764 0.708962301428968 70577.9965193194 3631.44095335294 0.0514528767100792 0.0725749121023388 212.002271072026 0 0 NA NA NA NA NA +M213T818 M213.0053T13.64 213.005340810654 213.003854692992 213.005872050514 13.636775 13.2948166666667 13.84325 520 450 0 0 0 100 0 54441.7136563877 Inf 1 1 0 1 0.500647569520259 0.0287800848320309 1 56113.7512925347 28093.2132012718 0.500647569520259 54435.9293508567 1566.6706646281 0.0287800848320309 0.0574857176668393 213.005340810654 0 0 NA NA NA NA NA +M213T1234 M213.0227T20.57 213.022671279108 213.020951493029 213.023609718085 20.5656 20.4635560421747 20.8716666666667 437 422 0 0 0 100 0 4310.49339207048 Inf 0 0 0 0 1.31185231865886 0.10164858251179 1 4310.49339207048 5654.73075095138 1.31185231865886 4310.49339207048 438.155543230401 0.10164858251179 0.0774847755848824 213.022671279108 0 0 NA NA NA NA NA +M213T865_1 M213.0557T14.42_1 213.055707831582 213.054265645446 213.056619312868 14.4230666666667 14.2528432696044 15.0227833333333 579 447 6 0 0 100 431.875 3235.57268722467 7.49191939154772 1 0 1 0 0.221400696014663 0.0807731908573183 1 3142.88888742006 695.837787171551 0.221400696014663 3234.69507587973 261.276642729261 0.0807731908573183 0.364828080088641 213.055707831582 0 213.056 2,4-DIHYDROXYBENZOPHENONE NA NA NA NA +M213T855 M213.1132T14.25 213.113214197978 213.111707360281 213.114121546428 14.2516166666667 13.8921 14.2715333333333 642 449 0 0 0 100 0 44495.5506607929 Inf 1 0 0 0 0.846036689182629 0.0536954215118729 1 46209.6902924234 39095.0933831566 0.846036689182629 44500.0689854781 2389.44996148267 0.0536954215118729 0.0634670129539524 213.113214197978 0 0 NA NA NA NA NA +M214T818_1 M213.9984T13.64_1 213.998445611225 213.996819232891 213.999059605577 13.6366833333333 13.2948166666667 13.8083333333333 503 450 0 0 0 100 0 26380.2070484581 Inf 1 1 1 1 0.485015236458403 0.0314976088993534 1 28048.2682878338 13603.8374758724 0.485015236458403 26363.7997379198 830.396653245875 0.0314976088993534 0.0649414833425646 213.998445611225 0 0 NA NA NA NA NA +M215T811 M215.0019T13.52 215.001890038509 215.000552252707 215.002547301212 13.5172333333333 13.2948166666667 13.8256166666667 573 428 0 1 2 98 0 5356.66519823789 Inf 0 0 0 0 0.79002012963174 0.183734858716999 1 5356.66519823789 4231.87333430573 0.79002012963174 5356.66519823789 984.206123392506 0.183734858716999 0.232569844521108 215.001890038509 0 215.002 "4-acetylphenol sulfate" NA NA NA NA +M215T1285 M215.0383T21.42 215.038262534215 215.03646793942 215.039292854543 21.4206666666667 21.2842166666667 21.8301166666667 440 405 0 0 0 100 0 2567.15418502203 Inf 0 1 0 0 0.830578806943518 0.111742658682396 1 2706.60644022571 2248.04994798832 0.830578806943518 2573.41986837913 287.560777998785 0.111742658682396 0.134535889608841 215.038262534215 0 0 NA NA NA NA NA +M217T80 M216.9094T1.34 216.909410138963 216.908986484015 216.909762524387 1.33506666666667 1.16493333333333 1.52335 544 407 0 0 0 100 0 19517.4801762115 Inf 0 0 0 0 0.527975536323933 0.0653381028573365 1 19517.4801762115 10304.752063727 0.527975536323933 19517.4801762115 1275.23512726933 0.0653381028573365 0.123752140700036 216.909410138963 0 0 NA NA NA NA NA +M217T62 M216.9095T1.03 216.909453155166 216.909045309942 216.910954323258 1.02813333333333 0.70155 1.16393333333333 461 312 0 0 0 100 0 34705.0110132159 Inf 0 0 0 0 0.800659221312716 0.0392662421365671 1 34705.0110132159 27786.8870934906 0.800659221312716 34705.0110132159 1362.73536579716 0.0392662421365671 0.0490423904344577 216.909453155166 0 0 NA NA NA NA NA +M217T704 M216.9812T11.74 216.981246134523 216.979800371144 216.981831664026 11.7367 11.5327666666667 11.90775 541 447 0 0 0 100 0 46036.0792951542 Inf 0 0 0 0 0.829178259686552 0.121052618369089 1 46036.0792951542 38172.1161127481 0.829178259686552 46036.0792951542 5572.78793812541 0.121052618369089 0.145991066402114 216.981246134523 0 216.981 AC1MHS4E NA NA NA NA +M217T728 M216.9812T12.13 216.98123992753 216.979776367044 216.981843656777 12.1302916666667 12.01175 12.3194666666667 398 381 0 0 0 100 0 39109.922907489 Inf 0 0 0 0 1.47723887425286 0.0757746253559286 1 39109.922907489 57774.698487975 1.47723887425286 39109.922907489 2963.53975601423 0.0757746253559286 0.0512947680139092 216.98123992753 0 216.981 AC1MHS4E NA NA NA NA +M217T906 M217.0176T15.11 217.017606595396 217.01600593699 217.018819456413 15.1071 14.9878666666667 15.3481166666667 447 426 0 0 0 100 0 24453.0176211454 Inf 0 0 0 0 1.46698627108642 0.0416985849148559 1 24453.0176211454 35872.2411368545 1.46698627108642 24453.0176211454 1019.6562316998 0.0416985849148559 0.0284246592737196 217.017606595396 0 217.018 Streptochlorin NA NA NA NA +M217T706_1 M217.0176T11.77_1 217.017644571553 217.016257530546 217.019914918352 11.7720666666667 11.5661833333333 11.8408166666667 426 375 0 2 4 96 0 2261.87665198238 Inf 0 0 0 0 1.0219276129391 0.237191577453788 1 2261.87665198238 2311.47420772303 1.0219276129391 2261.87665198238 536.498091089593 0.237191577453788 0.232102131746511 217.017644571553 0 217.018 Streptochlorin NA NA NA NA +M217T744 M217.1081T12.41 217.108136718884 217.10660284096 217.108774580674 12.4062416666667 12.2509666666667 12.55755 448 446 0 0 0 100 0 24468.8281938326 Inf 1 0 1 0 0.728729833421138 0.0491659086378017 1 26336.1559881716 19191.9425662134 0.728729833421138 24460.947404758 1202.6447052964 0.0491659086378017 0.0674679509235741 217.108136718884 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +M217T706_2 M217.1082T11.77_2 217.108164031685 217.106725150079 217.10879519655 11.771875 11.7030950086352 11.8733333333333 424 423 0 1 2 98 0 24170.0088105727 Inf 0 1 0 0 0.937099277157455 0.158567179748121 1 25760.7551991178 24140.3850761234 0.937099277157455 24188.065782792 3835.43337473937 0.158567179748121 0.169210652076384 217.108164031685 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +M217T663 M217.1082T11.05 217.108151980698 217.106793925163 217.108759523875 11.05315 10.9845616753019 11.1561666666667 408 407 0 1 2 98 0 10737.3612334802 Inf 0 0 0 0 1.20162354836815 0.165721706575657 1 10737.3612334802 12902.2661054851 1.20162354836815 10737.3612334802 1779.41382773163 0.165721706575657 0.137914829316314 217.108151980698 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +M218T703 M217.9844T11.72 217.984401738448 217.982977696482 217.985405151426 11.7208833333333 11.6353833333333 11.95935 436 381 0 0 0 100 0 3733.45154185022 Inf 0 0 0 1 0.923900924865386 0.102070595054482 1 3971.23867337746 3669.03108319462 0.923900924865386 3735.65364555815 381.300390519565 0.102070595054482 0.110477857860521 217.984401738448 0 0 NA NA NA NA NA +M218T728 M217.9844T12.13 217.984390013006 217.98271038481 217.987348889342 12.1302 11.9778 12.3022333333333 234 231 0 1 2 98 0 3006.02422907489 Inf 0 0 0 0 1.64630608600563 0.178760018598051 1 3006.02422907489 4948.83598300636 1.64630608600563 3006.02422907489 537.356947095618 0.178760018598051 0.108582492719668 217.984390013006 0 0 NA NA NA NA NA +M218T906 M218.0208T15.09 218.020762037727 218.019442025124 218.021842103278 15.0920166666667 14.9884666666667 15.5360666666667 310 294 0 0 0 100 0 2258.12555066079 Inf 0 0 0 0 1.53471736094087 0.124144961474089 1 2258.12555066079 3465.58448578329 1.53471736094087 2258.12555066079 280.334909490441 0.124144961474089 0.0808910908507485 218.020762037727 4.6 218.020 73226-73-0 NA NA NA NA +M219T62 M218.9055T1.03 218.905504211687 218.904447424041 218.906454245133 1.02830833333333 0.70155 1.16421666666667 408 300 0 0 0 100 0 3152.61013215859 Inf 0 0 0 0 0.849126489728541 0.0887024641866171 1 3152.61013215859 2676.96477500246 0.849126489728541 3152.61013215859 279.644287342164 0.0887024641866171 0.1044631927747 218.905504211687 0 0 NA NA NA NA NA +M219T724 M218.9969T12.06 218.996858259947 218.995378362946 218.998853494535 12.06315 11.7207333333333 12.3198589332316 659 438 0 0 0 100 0 9629.88986784141 Inf 0 0 0 0 1.10835315670325 0.128850341526937 1 9629.88986784141 10673.3188337267 1.10835315670325 9629.88986784141 1240.81459833815 0.128850341526937 0.116253867955044 218.996858259947 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +M219T460 M218.9968T7.67 218.996844527074 218.995854393062 218.998013897408 7.66605 7.42685 7.9047 399 395 0 0 0 100 0 22212.7731277533 Inf 0 0 0 0 1.34894895923303 0.236393568896572 1 22212.7731277533 29963.8971923622 1.34894895923303 22212.7731277533 5250.95671475948 0.236393568896572 0.175242782374048 218.996844527074 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +M219T532 M218.9969T8.86 218.996877395933 218.995646913496 218.997515978485 8.8625 8.58905 9.08633333333333 457 375 0 0 0 100 0 7765.55286343612 Inf 0 0 0 0 1.25436996625159 0.103310224530137 1 7765.55286343612 9740.87628323329 1.25436996625159 7765.55286343612 802.261009922232 0.103310224530137 0.0823602504122901 218.996877395933 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +M219T597 M218.9969T9.94 218.996880123451 218.995782385638 218.997944450569 9.94255 9.68345 10.0771833333333 279 273 0 0 0 100 0 4437.8986784141 Inf 0 0 0 0 2.01715880976196 0.145462687191148 1 4437.8986784141 8951.94641599394 2.01715880976196 4437.8986784141 645.548667244159 0.145462687191148 0.0721126598893391 218.996880123451 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +M219T508 M219.1139T8.47 219.113885605499 219.112915582741 219.11533267796 8.46943333333333 8.3509227088414 8.72586666666667 479 421 0 0 0 100 0 2240.83920704846 Inf 1 0 1 1 0.476946842172773 0.0836649721291187 1 2318.83048762228 1105.9588786054 0.476946842172773 2242.58777725361 187.626043881025 0.0836649721291187 0.175417813331095 219.113885605499 0 219.114 Eltoprazine NA NA NA NA +M221T426 M220.9762T7.1 220.976160022321 220.974944531593 220.977206064912 7.10166666666667 6.96475 7.4251 448 424 0 1 2 98 0 2787.80396475771 Inf 0 1 0 0 0.753787779654853 0.186835864686904 1 2862.68556582047 2157.85739650981 0.753787779654853 2786.63868812745 520.644048866272 0.186835864686904 0.247862687257218 220.976160022321 0 0 NA NA NA NA NA +M221T779 M221.1183T12.99 221.118310871684 221.117501633103 221.119834761148 12.9858833333333 12.7463666666667 13.1050166666667 149 142 0 1 2 98 0 1533.45594713656 Inf 0 0 0 0 5.16423746069054 0.186925029752888 1 1533.45594713656 7919.13064652133 5.16423746069054 1533.45594713656 286.641298543245 0.186925029752888 0.0361960562766014 221.118310871684 4.5 221.119 "3,5-Diisopropylsalicylic acid" NA NA NA NA +M222T33 M222.0496T0.55 222.049583212838 222.043305327288 222.049983586941 0.548383333333333 0.463028341968547 0.7204 413 389 0 0 0 100 0 14232.9427312775 Inf 0 0 0 1 0.730960108442436 0.0412586731584198 1 13850.1579215158 10123.912936256 0.730960108442436 14232.7950197896 587.226237852283 0.0412586731584198 0.0564444935939606 222.049583212838 0 0 NA NA NA NA NA +M222T760 M222.0805T12.66 222.080507976159 222.079000647354 222.081927928979 12.6605666666667 12.54205 12.7966333333333 365 363 0 2 4 96 0 2498.79074889868 Inf 0 1 0 0 0.897338072197037 0.260098192804147 1 2493.73155825001 2237.72026905698 0.897338072197037 2499.65263581215 650.155133212864 0.260098192804147 0.289855296306914 222.080507976159 0 0 NA NA NA NA NA +M222T897 M222.1135T14.95 222.113545247627 222.111895552134 222.114893549128 14.95425 14.8009166666667 15.1410333333333 412 404 0 2 4 96 0 14159.8788546256 Inf 0 1 0 0 1.01233827776094 0.215410064435613 1 14833.9646835641 15016.9902601259 1.01233827776094 14151.7795875423 3048.43575283107 0.215410064435613 0.212784668097358 222.113545247627 0 222.114 Nicoboxil NA NA NA NA +M223T49 M222.9682T0.82 222.968185071018 222.962405111144 222.969193500033 0.822933333333333 0.6177 0.9753 331 318 0 1 2 98 0 4746.45154185022 Inf 0 0 0 0 1.11672846406143 0.170761039586803 1 4746.45154185022 5300.49754007241 1.11672846406143 4746.45154185022 810.508999634728 0.170761039586803 0.152911871670005 222.968185071018 4.5 222.969 "Sodium 3-sulfobenzoate" NA NA NA NA +M223T148 M222.9918T2.47 222.991753079773 222.990488439688 222.993722322763 2.46533333333333 2.34401666666667 2.90913333333333 585 443 0 0 0 100 0 22908.281938326 Inf 0 0 0 0 1.33029016553146 0.174324680505383 1 22908.281938326 30474.662171777 1.33029016553146 22908.281938326 3993.47892982591 0.174324680505383 0.13104259884214 222.991753079773 4.5 222.991 "Cystamine dihydrochloride" NA NA NA NA +M223T125 M222.9918T2.09 222.991765974663 222.990676113998 222.992397627095 2.08906666666667 1.95213333333333 2.15633333333333 295 294 0 0 0 100 0 5102.35022026432 Inf 1 0 0 0 1.12063060649654 0.0916758848533728 1 5312.83664886618 5953.72735603596 1.12063060649654 5102.69813370992 467.79436654751 0.0916758848533728 0.0818074076523589 222.991765974663 4.5 222.991 "Cystamine dihydrochloride" NA NA NA NA +M223T794 M223.0612T13.23 223.061206888383 223.059543815793 223.062314267852 13.2253333333333 13.1584893755081 13.4828333333333 473 448 0 0 0 100 0 29474.6431718062 Inf 0 1 0 1 0.744436945270333 0.112081055780096 1 29464.8901041247 21934.7527818407 0.744436945270333 29489.7676325131 3305.24429096175 0.112081055780096 0.150558158742907 223.061206888383 0 223.061 "SINAPIC ACID" NA NA NA NA +M224T81 M224.0234T1.35 224.023372567046 224.022566055454 224.023973617704 1.351925 1.2681727088414 1.47308333333333 416 414 0 0 0 100 0 6395.15418502203 Inf 0 0 0 0 0.859063592010073 0.10362389371543 1 6395.15418502203 5493.84412564328 0.859063592010073 6395.15418502203 662.690777562513 0.10362389371543 0.12062424095167 224.023372567046 4.5 224.024 99446-80-7 NA NA NA NA +M224T493 M224.0564T8.21 224.056440219131 224.055538919594 224.057153998456 8.21175 8.11140604217474 8.3164 416 402 0 0 0 100 0 15231.7136563877 Inf 0 0 0 0 1.85270951861477 0.0825311705851328 1 15231.7136563877 28219.940876004 1.85270951861477 15231.7136563877 1257.09115807923 0.0825311705851328 0.0445462009861317 224.056440219131 4.5 224.057 Vanilloylglycine NA NA NA NA +M225T804 M225.0769T13.4 225.07685217782 225.075276448084 225.080471932311 13.39655 13.1921932696044 13.4143166666667 400 387 0 1 2 98 0 14986.5330396476 Inf 0 0 0 0 0.919509074893105 0.170185292038317 1 14986.5330396476 13780.2531311413 0.919509074893105 14986.5330396476 2550.48750199431 0.170185292038317 0.185082775891147 225.07685217782 0 225.077 Genipin NA NA NA NA +M225T742 M225.0769T12.37 225.076853394968 225.075161250706 225.077608244454 12.37 12.2677 12.4397833333333 395 395 0 0 0 100 0 7242.55726872247 Inf 1 1 1 1 0.959765981513658 0.0588572499119243 1 7053.31065041048 6769.52761931195 0.959765981513658 7239.65508081751 426.106188367809 0.0588572499119243 0.0613245843732655 225.076853394968 0 225.077 Genipin NA NA NA NA +M225T127 M225.088T2.12 225.088033221484 225.087355577784 225.08898376634 2.12223333333333 2.0552227088414 2.19211666666667 368 368 0 0 0 100 0 4460.06167400881 Inf 0 0 1 1 0.991407249261858 0.0992137847549058 1 5100.56843348828 5056.74052031648 0.991407249261858 4455.63498331806 442.060410181347 0.0992137847549058 0.100073693054771 225.088033221484 0 225.088 porphobilinogen NA NA NA NA +M225T897 M225.1496T14.95 225.149565979626 225.148031675573 225.151342250719 14.9528333333333 14.8850450086352 15.1405833333333 453 442 9 0 0 100 698.25 4805.00220264317 6.88149259239982 1 0 1 1 0.495796393506695 0.105489252759599 1 4832.60261386406 2395.98694720483 0.495796393506695 4818.33520898429 508.28258074102 0.105489252759599 0.212767285404174 225.149565979626 0 225.150 24851-98-7 NA NA NA NA +M226T1025 M226.0179T17.09 226.017920116851 226.016322820702 226.019428978176 17.0909333333333 17.0076560421747 17.52015 469 424 0 0 0 100 0 13352.7577092511 Inf 0 0 0 0 1.65459074090139 0.114875861221467 1 13352.7577092511 22093.3492712265 1.65459074090139 13352.7577092511 1533.9095415318 0.114875861221467 0.0694285652528701 226.017920116851 0 0 NA NA NA NA NA +M226T900_2 M226.0179T15.01_2 226.017907534074 226.016408125367 226.018883170991 15.0056166666667 14.9037166666667 15.1773333333333 355 348 0 0 0 100 0 1506.47797356828 Inf 0 0 0 0 1.11252060892802 0.118958775380481 1 1506.47797356828 1675.98779249083 1.11252060892802 1506.47797356828 179.208774873352 0.118958775380481 0.10692725548258 226.017907534074 0 0 NA NA NA NA NA +M227T29 M226.966T0.48 226.966002540508 226.964303050141 226.966342663437 0.4808 0.394595008635214 0.6846 409 406 0 1 2 98 0 73522.4559471366 Inf 1 0 1 1 0.447576184735674 0.164102352994702 1 72447.252252746 32425.6647578671 0.447576184735674 73859.1163685951 12120.4547861959 0.164102352994702 0.36664674884705 226.966002540508 4.4 226.967 "cyanide mercury" NA NA NA NA +M227T1296 M227.0383T21.59 227.038334687805 227.036838037793 227.040395098736 21.5920833333333 21.4722 21.9170333333333 337 306 0 2 4 96 0 1331.12775330396 Inf 0 0 0 0 2.23910020520533 0.268381823632513 1 1331.12775330396 2980.52842557741 2.23910020520533 1331.12775330396 357.250493919567 0.268381823632513 0.119861461764237 227.038334687805 4.4 227.039 Polyanethole-sulfate NA NA NA NA +M227T905 M227.1289T15.09 227.128856061883 227.127397947632 227.130287918923 15.0900833333333 14.8701 15.2110666666667 531 391 0 2 4 96 0 2277.92511013216 Inf 0 0 0 0 0.844479827480223 0.242998284214399 1 2277.92511013216 1923.66180401727 0.844479827480223 2277.92511013216 553.531893331009 0.242998284214399 0.287749069080148 227.128856061883 0 227.129 "Traumatic acid" NA NA NA NA +M228T648 M227.9972T10.79 227.997197128846 227.995674911669 227.997789796443 10.7931416666667 10.6948060421747 10.93365 464 448 0 0 0 100 0 81566.40969163 Inf 0 0 0 1 0.737855337602962 0.0717193044979258 1 80134.6394109204 59127.7714162363 0.737855337602962 81536.6738894545 5847.75354242586 0.0717193044979258 0.0971996824349297 227.997197128846 0 0 NA NA NA NA NA +M228T570 M227.9972T9.49 227.997200909847 227.995853459909 227.997859563897 9.49246666666667 9.27285 9.65186666666667 493 441 0 0 0 100 0 80437.2290748899 Inf 0 0 0 0 1.01735233375413 0.139156989836229 1 80437.2290748899 81833.0027200549 1.01735233375413 80437.2290748899 11193.4026688289 0.139156989836229 0.136783477286307 227.997200909847 0 0 NA NA NA NA NA +M228T723 M227.9972T12.04 227.997219862688 227.995500535185 227.998635085523 12.0442833333333 11.892 12.3022166666667 375 365 0 2 4 96 0 3387.37665198238 Inf 0 0 0 0 1.18940041920644 0.245585152824442 1 3387.37665198238 4028.94720987796 1.18940041920644 3387.37665198238 831.88941275104 0.245585152824442 0.206478111877827 227.997219862688 0 0 NA NA NA NA NA +M228T653 M228.0336T10.88 228.033603354343 228.032159897287 228.034368928296 10.8816666666667 10.8124833333333 11.0377833333333 395 387 0 1 2 98 0 3447.56607929515 Inf 0 1 0 1 0.869472067398575 0.180145104765922 1 3686.47752572765 3205.28923571281 0.869472067398575 3456.41220173697 622.655738196118 0.180145104765922 0.207189065089703 228.033603354343 0 0 NA NA NA NA NA +M229T647 M229.0003T10.78 229.000253237602 228.998784150391 229.001133809973 10.7808833333333 10.6948060421747 10.91485 436 428 0 0 0 100 0 7624.23127753304 Inf 0 0 1 1 0.754884189280425 0.0740415771809289 1 7191.27463343992 5428.57952155718 0.754884189280425 7619.77890286871 564.180447738367 0.0740415771809289 0.0980833593183442 229.000253237602 4.4 229.001 CHEMBL9790 NA NA NA NA +M229T569 M229.0003T9.48 229.000287512683 228.998966124598 229.001124874453 9.47908333333333 9.27285 9.65041666666667 429 386 0 0 0 100 0 7484.67400881057 Inf 0 0 0 0 1.03987920171915 0.15658452926237 1 7484.67400881057 7783.15683341004 1.03987920171915 7484.67400881057 1171.9841563519 0.15658452926237 0.150579537511185 229.000287512683 4.4 229.001 CHEMBL9790 NA NA NA NA +M230T648 M229.9935T10.79 229.993503494337 229.992037773848 229.994542755455 10.7946333333333 10.6948060421747 10.9168666666667 384 375 0 1 2 98 0 3475.06828193833 Inf 0 0 0 1 0.835642072057752 0.190088888569305 1 3462.50919664484 2893.41835960332 0.835642072057752 3462.12283235384 658.111081292556 0.190088888569305 0.227476445867804 229.993503494337 0 229.994 "selenomethionine selenoxide hydrate" NA NA NA NA +M230T725 M230.0129T12.08 230.012902978313 230.01133092426 230.013905078356 12.0803 11.9604166666667 12.2854333333333 445 433 0 0 0 100 0 11091.4052863436 Inf 0 1 1 0 0.845911812590631 0.0720825845738773 1 12012.5047420281 10161.5196600826 0.845911812590631 11083.1232802594 798.900171192006 0.0720825845738773 0.0852128833065023 230.012902978313 0 0 NA NA NA NA NA +M230T859 M230.0129T14.32 230.012851811336 230.010728812125 230.013945745608 14.319625 14.0474166666667 14.4414833333333 442 434 0 0 0 100 0 29250.7114537445 Inf 0 0 0 0 1.4233955528208 0.0865262825813102 1 29250.7114537445 41635.3326001044 1.4233955528208 29250.7114537445 2530.95532495106 0.0865262825813102 0.0607886419272826 230.012851811336 0 0 NA NA NA NA NA +M230T590 M230.0129T9.84 230.012858773809 230.011865037025 230.013880851067 9.83893333333333 9.75223333333333 9.97535 181 174 0 0 0 100 0 13963.140969163 Inf 0 0 0 0 3.81382665904849 0.0533834027785334 1 13963.140969163 53252.999272246 3.81382665904849 13963.140969163 745.39997841027 0.0533834027785334 0.0139973332694287 230.012858773809 0 0 NA NA NA NA NA +M231T776 M230.9969T12.94 230.996890919593 230.994368949871 230.997670742232 12.9350916666667 12.6445333333333 13.0547166666667 448 443 0 0 0 100 0 5396.70925110132 Inf 0 0 1 0 0.790163261784976 0.100017084612832 1 5584.53118700296 4412.69137826218 0.790163261784976 5401.93372471655 540.285662417886 0.100017084612832 0.126577745954543 230.996890919593 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +M231T711 M230.9969T11.86 230.996867129237 230.995289650812 230.997732252777 11.856 11.6651666666667 11.99585 381 375 0 0 0 100 0 9543.59030837004 Inf 0 0 0 0 1.40553543640377 0.0800439095445131 1 9543.59030837004 13413.8543689337 1.40553543640377 9543.59030837005 763.906279373064 0.0800439095445131 0.0569490512094912 230.996867129237 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +M231T690 M230.9969T11.5 230.996886014998 230.995353381832 230.997574790484 11.495325 11.3959666666667 11.6524166666667 370 367 0 1 2 98 0 4630.07709251101 Inf 0 0 0 0 1.05481920585499 0.175590248108237 1 4630.07709251101 4883.89424176986 1.05481920585499 4630.07709251101 812.996385434276 0.175590248108237 0.166464781010421 230.996886014998 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +M231T941 M230.9969T15.69 230.996886225865 230.995396369145 230.998158094917 15.6915416666667 15.6219727088414 15.9294333333333 356 302 0 0 0 100 0 4603.95374449339 Inf 0 0 0 0 1.96097626986096 0.121855898399827 1 4603.95374449339 9028.24404048907 1.96097626986096 4603.95374449339 561.018919726488 0.121855898399827 0.0621404247836545 230.996886225865 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +M231T859 M231.0159T14.32 231.01590049973 231.012788714795 231.016938287075 14.319725 14.1313666666667 14.5790666666667 358 338 0 0 0 100 0 2754.73788546255 Inf 0 0 0 0 1.46743224427485 0.12468066645731 1 2754.73788546255 4042.39119765326 1.46743224427485 2754.73788546255 343.462555474672 0.12468066645731 0.0849651947773048 231.01590049973 0 231.016 CNQX NA NA NA NA +M231T591 M231.0159T9.86 231.015927806328 231.015031785871 231.016887966852 9.8555 9.75223333333333 9.95906666666667 84 82 0 0 0 100 0 1298.16740088106 Inf 0 0 0 0 5.44984209766662 0.11272851599081 1 1298.16740088106 7074.80735114005 5.44984209766662 1298.16740088106 146.340484608968 0.11272851599081 0.0206847306712015 231.015927806328 0 231.016 CNQX NA NA NA NA +M231T755 M231.1238T12.58 231.123786255289 231.122382052443 231.125871776291 12.5775416666667 12.4026 12.6261333333333 374 362 0 3 6 94 0 7579.04845814978 Inf 0 0 0 0 1.08377188523922 0.274146157881016 1 7579.04845814978 8213.95963580842 1.08377188523922 7579.04845814978 2077.7670151958 0.274146157881016 0.252955591130234 231.123786255289 0 0 NA NA NA NA NA +M232T427 M231.9707T7.12 231.970713300427 231.968890679223 231.971485159151 7.11718333333333 6.9987 7.28968333333333 405 396 0 0 0 100 0 2359.37665198238 Inf 1 1 1 1 0.619279998713047 0.0951978577827394 1 2314.7964663528 1433.50715270393 0.619279998713047 2363.79987062248 225.028683910377 0.0951978577827394 0.153723449781317 231.970713300427 0 0 NA NA NA NA NA +M232T746 M231.9922T12.44 231.992178110657 231.990554270442 231.992988580465 12.4376833333333 12.2683833333333 12.6277755998982 447 419 0 0 0 100 0 5744.93392070485 Inf 1 1 0 1 0.912753798169833 0.0708985531007651 1 6165.05079731197 5627.17353115646 0.912753798169833 5740.8436617366 407.017509194823 0.0708985531007651 0.0776754402369227 231.992178110657 0 231.992 18690-42-1 NA NA NA NA +M233T654 M232.9762T10.9 232.976157292236 232.974603911083 232.977090893845 10.897625 10.82955 10.9866333333333 378 375 0 0 0 100 0 11648.6167400881 Inf 0 1 1 0 0.944993602812673 0.0988103012182356 1 12300.4787971345 11623.873774825 0.944993602812673 11643.4588695968 1150.493678127 0.0988103012182356 0.10456187314299 232.976157292236 0 232.976 "3-methoxycatechol sulfate" NA NA NA NA +M233T664 M232.9762T11.07 232.976156599139 232.974640219707 232.976942607136 11.0704166666667 11.00075 11.1392833333333 361 360 0 2 4 96 0 6211.83480176211 Inf 0 0 0 0 1.05564217146341 0.223179416425436 1 6211.83480176211 6557.47477890415 1.05564217146341 6211.83480176211 1386.35366598848 0.223179416425436 0.211415783168313 232.976156599139 0 232.976 "3-methoxycatechol sulfate" NA NA NA NA +M233T1067 M232.9948T17.78 232.994755294864 232.992960639568 232.995661375332 17.7772583333333 17.70845 17.9804 254 245 0 2 4 96 0 2034.64537444934 Inf 0 0 0 0 1.78407948038967 0.287291753728996 1 2034.64537444934 3629.96906242483 1.78407948038967 2034.64537444934 584.53683784214 0.287291753728996 0.161030804337398 232.994755294864 0 0 NA NA NA NA NA +M233T762 M233.0125T12.7 233.012544740286 233.011344151763 233.013396400969 12.6958 12.55925 12.8329166666667 429 415 0 1 2 98 0 3898.96916299559 Inf 0 1 0 0 1.14696741610022 0.208584230511312 1 3979.53282088853 4564.39447686055 1.14696741610022 3904.93078705933 814.506983418703 0.208584230511312 0.181857154425986 233.012544740286 0 0 NA NA NA NA NA +M233T805 M233.0126T13.41 233.012554546209 233.011021761188 233.013888918028 13.4143166666667 13.1238 13.58435 369 358 0 0 0 100 0 3111.25110132159 Inf 0 0 0 0 1.6005124710439 0.14478038592636 1 3111.25110132158 4979.59618821426 1.6005124710439 3111.25110132159 450.448135163151 0.14478038592636 0.0904587677670077 233.012554546209 0 0 NA NA NA NA NA +M234T745_2 M234.0805T12.42_2 234.080506039341 234.078840301173 234.08126380967 12.422825 12.3196333333333 12.6275833333333 392 387 0 1 2 98 0 3752.89647577093 Inf 0 0 0 0 0.893513968826552 0.171802967600832 1 3752.89647577093 3353.26542466126 0.893513968826552 3752.89647577093 644.758751636147 0.171802967600832 0.192277875438769 234.080506039341 0 234.081 HMPMA NA NA NA NA +M236T781 M235.9261T13.02 235.926143385013 235.924334148035 235.926864279982 13.0209666666667 12.8459833333333 13.2433333333333 434 334 1 2 4 96 11.625 5545.96035242291 477.071858272938 1 1 0 0 0.770323039843372 0.253177730360397 1 5134.09927413032 3954.91495970572 0.770323039843372 5486.50472788519 1389.06081461756 0.253177730360397 0.328664361917404 235.926143385013 0 0 NA NA NA NA NA +M237T752 M237.1245T12.53 237.12446105249 237.12295486685 237.125833240641 12.5263333333333 12.4729616753019 12.7813833333333 408 402 0 0 0 100 0 9216.03964757709 Inf 0 0 0 0 0.883590676100229 0.0737554387194845 1 9216.03964757709 8143.20670316916 0.883590676100229 9216.03964757709 679.733047463212 0.0737554387194845 0.0834724049432116 237.12446105249 4.2 237.125 secobarbital NA NA NA NA +M239T853 M239.0925T14.22 239.092475698705 239.090582324347 239.093132004393 14.2188583333333 14.02995 14.2850333333333 430 428 0 0 0 100 0 5830.72907488987 Inf 0 0 0 0 0.848519688116552 0.0910572577342797 1 5830.72907488987 4947.48841611766 0.848519688116552 5830.72907488987 530.930200151005 0.0910572577342797 0.107313075948065 239.092475698705 0 239.092 3-carboxy-4-methyl-5-propyl-2-furanpropanoate NA NA NA NA +M239T663 M239.0925T11.05 239.092469932874 239.090251398135 239.093110779162 11.05355 10.8643 11.1907587665805 377 371 0 0 0 100 0 22934.0264317181 Inf 0 0 0 0 1.26393537276801 0.0702302304512053 1 22934.0264317181 28987.127247045 1.26393537276801 22934.0264317181 1610.66196147359 0.0702302304512053 0.0555647321566779 239.092469932874 0 239.092 3-carboxy-4-methyl-5-propyl-2-furanpropanoate NA NA NA NA +M239T827 M239.1289T13.79 239.128875020772 239.127142986087 239.130067874619 13.7896333333333 13.7217116753019 13.8422 408 408 0 0 0 100 0 5380.80616740088 Inf 0 0 0 0 0.797860022332392 0.108544445462901 1 5380.80616740088 4293.13012888874 0.797860022332392 5380.80616740088 584.056621583888 0.108544445462901 0.136044471993461 239.128875020772 4.2 239.130 budralazine NA NA NA NA +M240T794 M239.9972T13.23 239.997219941519 239.995814164382 239.997939138022 13.2266416666667 13.1747833333333 13.5343 404 392 0 0 0 100 0 5102.64757709251 Inf 1 0 1 0 0.905570883602712 0.0885901012763779 1 5625.01259171568 5093.84762295635 0.905570883602712 5099.76666984813 451.788845767742 0.0885901012763779 0.0978279037902943 239.997219941519 0 239.997 "Indole-3-carboxilic acid-O-sulphate" NA NA NA NA +M241T766 M241.1081T12.76 241.108136350684 241.106536775798 241.109238044721 12.7644833333333 12.6433166666667 12.83325 341 338 0 3 6 94 0 3126.90528634361 Inf 0 0 0 0 1.30912042835233 0.29288950463913 1 3126.90528634361 4093.49558787532 1.30912042835233 3126.90528634361 915.837740370659 0.29288950463913 0.223729993280881 241.108136350684 0 241.108 "Diethylene glycol dimethacrylate" NA NA NA NA +M241T523 M241.1193T8.71 241.119344119917 241.118289729227 241.120260721591 8.70835833333333 8.62468937550807 8.76106666666667 392 392 0 0 0 100 0 13265.0308370044 Inf 0 0 0 0 1.3706930732922 0.0818661296401352 1 13265.0308370044 18182.2858852894 1.3706930732922 13265.0308370044 1085.95673418259 0.0818661296401352 0.0597260840047181 241.119344119917 0 241.12 Restacorin NA NA NA NA +M242T694 M242.0129T11.57 242.012867873966 242.011325907013 242.014143846576 11.5661883052719 11.4642 11.7554333333333 490 443 0 0 0 100 0 49043.6453744493 Inf 0 0 0 0 1.44157864466625 0.0536594960709709 1 49043.6453744493 70700.271828391 1.44157864466625 49043.6453744493 2631.65729627635 0.0536594960709709 0.0372227323632377 242.012867873966 0 0 NA NA NA NA NA +M242T874 M242.0128T14.56 242.012829320371 242.011097696921 242.013554358882 14.5610583333333 14.4404 14.7629666666667 442 439 0 0 0 100 0 12572.6629955947 Inf 0 0 0 0 0.966431091284432 0.0858156499587084 1 12572.6629955947 12150.612419184 0.966431091284432 12572.6629955947 1078.93124667876 0.0858156499587084 0.0887964498789618 242.012829320371 0 0 NA NA NA NA NA +M242T768 M242.0129T12.8 242.012860103422 242.011315572827 242.013643533989 12.7982666666667 12.7299666666667 12.9711833333333 351 348 0 1 2 98 0 3816.95154185022 Inf 0 0 0 0 1.48709289513779 0.181550156812934 1 3816.95154185022 5676.16151897071 1.48709289513779 3816.95154185022 692.96815097028 0.181550156812934 0.12208393800181 242.012860103422 0 0 NA NA NA NA NA +M242T748 M242.0129T12.47 242.012873099287 242.011464710339 242.014120688205 12.47355 12.3886560421747 12.6439 223 220 0 1 2 98 0 3832.96475770925 Inf 0 0 0 0 2.1813986081207 0.172376771995374 1 3832.96475770925 8361.22398744267 2.1813986081207 3832.96475770925 660.714092105951 0.172376771995374 0.079021216642234 242.012873099287 0 0 NA NA NA NA NA +M242T691 M242.0493T11.52 242.049258891536 242.047628985916 242.05044187379 11.5150833333333 11.4305560421747 11.8063 401 378 0 0 0 100 0 2726.7577092511 Inf 0 1 0 0 0.971153203131449 0.112364373859467 1 2854.86939018649 2772.51555280154 0.971153203131449 2727.31026984007 306.452510791075 0.112364373859467 0.115702006127511 242.049258891536 4.1 242.050 SCHEMBL5759 NA NA NA NA +M243T29 M242.9434T0.48 242.943383700976 242.942555651816 242.944837357729 0.480858333333333 0.224183333333333 0.669083333333333 458 441 5 0 0 100 251.875 60664.8061674009 240.852828456182 1 0 1 1 0.359936457215758 0.0291713190294822 1 57453.5264735874 20679.6187734548 0.359936457215758 60640.2504922657 1768.9560931376 0.0291713190294822 0.0810457469497067 242.943383700976 0 0 NA NA NA NA NA +M243T864 M242.9969T14.4 242.996871811755 242.994820893674 242.998380007963 14.4044333333333 14.3217060421747 14.6463166666667 367 359 0 0 0 100 0 6570.56828193833 Inf 0 0 0 0 1.36804230788169 0.0992669279845931 1 6570.56828193833 8988.81539651713 1.36804230788169 6570.56828193833 652.240128461024 0.0992669279845931 0.0725612997585583 242.996871811755 0 0 NA NA NA NA NA +M243T694 M243.0159T11.56 243.015943336472 243.014342310102 243.016810371428 11.5649666666667 11.4642 11.71935 377 363 0 0 0 100 0 5034.07268722467 Inf 0 0 0 0 1.49110389315188 0.0905224307888901 1 5034.07268722467 7506.32538233027 1.49110389315188 5034.07268722467 455.696496415537 0.0905224307888901 0.0607083324003296 243.015943336472 0 0 NA NA NA NA NA +M243T59_1 M243.018T0.98_1 243.017950077187 243.012620836224 243.020082859854 0.975466666666667 0.703066666666667 1.21661666666667 513 432 0 0 0 100 0 3172.29515418502 Inf 1 1 1 1 0.526026211664588 0.0842773354275079 1 3218.66267636776 1693.10093427594 0.526026211664588 3169.00304869424 267.075132905599 0.0842773354275079 0.160215087306801 243.017950077187 0 243.018 SCHEMBL160876 NA NA NA NA +M243T1154 M243.0332T19.23 243.033237557231 243.031449309685 243.034958408644 19.2310833333333 19.1446666666667 19.4703833333333 376 369 0 0 0 100 0 3342.98237885463 Inf 0 0 0 0 2.67344303368222 0.12848818809383 1 3342.98237885463 8937.27295247132 2.67344303368222 3342.98237885463 429.533748688632 0.12848818809383 0.0480609410692619 243.033237557231 4.1 243.034 95480-60-7 NA NA NA NA +M243T797 M243.0775T13.28 243.077485285204 243.076058714792 243.078139703404 13.2775333333333 13.2084616753019 13.2963666666667 414 414 0 0 0 100 0 59636.3436123348 Inf 0 0 0 0 1.02155486537469 0.0843687245681844 1 59636.3436123348 60921.7969703373 1.02155486537469 59636.3436123348 5031.44224848268 0.0843687245681844 0.0825885397131749 243.077485285204 4.1 243.078 Phenallymal NA NA NA NA +M243T835 M243.0775T13.91 243.077503828738 243.075924142689 243.079136032461 13.9091333333333 13.8594099362711 14.1502833333333 276 271 0 0 0 100 0 6646.91189427313 Inf 0 0 0 0 1.83786252806037 0.0763982666812926 1 6646.91189427313 12216.1102978034 1.83786252806037 6646.91189427313 507.812547505734 0.0763982666812926 0.0415690866508504 243.077503828738 0 243.078 Phenallymal NA NA NA NA +M243T795 M243.1238T13.24 243.123782321802 243.122441361479 243.124625038639 13.2427 13.1742450086352 13.2937 441 441 0 0 0 100 0 21648.2533039648 Inf 0 1 1 0 0.798086549614333 0.0759801607654807 1 22599.6372288236 18036.4664984874 0.798086549614333 21637.2370176542 1644.00074712217 0.0759801607654807 0.0952029085093556 243.123782321802 0 243.124 "Oxidized polyethylene" NA NA NA NA +M243T804 M243.1238T13.4 243.123789385797 243.122360689857 243.124692442643 13.3963666666667 13.2946833333333 13.4161 411 411 0 0 0 100 0 7117.45374449339 Inf 0 0 0 0 0.871311823686207 0.0822350466570777 1 7117.45374449339 6201.52160211676 0.871311823686207 7117.45374449339 585.304140758007 0.0822350466570777 0.0943807307803661 243.123789385797 0 243.124 "Oxidized polyethylene" NA NA NA NA +M243T744 M243.1238T12.41 243.123779705379 243.12204149392 243.125574284132 12.4050083333333 12.251 12.50755 344 342 0 3 6 94 0 3417.51982378855 Inf 0 1 0 1 1.05217790312917 0.279984712131447 1 3601.14135332295 3789.04135801107 1.05217790312917 3383.02726492854 947.195914903855 0.279984712131447 0.266100163573836 243.123779705379 0 243.124 "Oxidized polyethylene" NA NA NA NA +M243T597 M243.135T9.96 243.135006845817 243.132848744576 243.135929742995 9.95830833333333 9.89075604217473 10.0967833333333 358 355 0 0 0 100 0 10781.9515418502 Inf 0 0 0 0 1.45165062261954 0.11388641535499 1 10781.9515418502 15651.6266687806 1.45165062261954 10781.9515418502 1227.91781163253 0.11388641535499 0.0784530475724796 243.135006845817 0 243.135 hexanoylglutamine NA NA NA NA +M244T424 M243.9921T7.07 243.99213040268 243.991442106646 243.99289986761 7.06748333333333 6.96283333333333 7.2385 444 429 0 0 0 100 0 5543.30837004405 Inf 1 0 0 0 0.873496204511776 0.108560091329764 1 5639.76741450427 4926.31543089867 0.873496204511776 5544.76420934302 601.940108968285 0.108560091329764 0.124282270225137 243.99213040268 0 0 NA NA NA NA NA +M245T810 M245.0125T13.5 245.012533078672 245.010914425747 245.013824693891 13.50025 13.4302333333333 13.68785 439 434 0 0 0 100 0 105089.145374449 Inf 0 0 0 0 1.33317822429095 0.0811815641874197 1 105089.145374449 140102.560222562 1.33317822429095 105089.145374449 8531.30120061694 0.0811815641874197 0.0608932569616459 245.012533078672 0 0 NA NA NA NA NA +M245T968 M245.0489T16.13 245.048910486163 245.047717075301 245.050109984244 16.1344833333333 16.0643 16.3042166666667 183 182 0 0 0 100 0 3187.76651982379 Inf 0 0 0 0 3.7565513869112 0.107265055333086 1 3187.76651982379 11975.0087411931 3.7565513869112 3187.76651982379 341.935952137859 0.107265055333086 0.0285541296484924 245.048910486163 0 245.049 "2-Aminoacridin-9(10H)-one hydrochloride" NA NA NA NA +M245T767 M245.0932T12.78 245.093173711328 245.091709490663 245.096972932726 12.780275 12.7124616753019 13.1239 414 402 0 0 0 100 0 18949.3788546255 Inf 0 0 0 0 1.21066943626812 0.0685466132315278 1 18949.3788546255 22941.4338155606 1.21066943626812 18949.3788546256 1298.91574332571 0.0685466132315278 0.0566187690694679 245.093173711328 0 0 NA NA NA NA NA +M245T508 M245.0931T8.47 245.093148001435 245.091820286181 245.094781092415 8.46866666666667 8.3509227088414 8.7098 447 442 0 0 0 100 0 11406.4449339207 Inf 1 0 1 1 0.469969623055373 0.0396500302228191 1 11966.2726336542 5623.78463901627 0.469969623055373 11398.0442202979 451.932797815842 0.0396500302228191 0.0843672192365239 245.093148001435 0 0 NA NA NA NA NA +M245T798 M245.1394T13.29 245.139402445513 245.137921968365 245.140134958578 13.2945666666667 13.2255616753019 13.3133833333333 429 429 0 0 0 100 0 19549.4427312775 Inf 0 0 0 0 0.995477481106676 0.0924828980084521 1 19549.4427312775 19461.0300071714 0.995477481106676 19549.4427312775 1807.98911823881 0.0924828980084521 0.0929030538246214 245.139402445513 4.1 245.140 "3-HYDROXYDODECANEDIOIC ACID" NA NA NA NA +M246T810 M246.0157T13.5 246.015741240023 246.014159022714 246.016861471448 13.499975 13.4302333333333 13.6528 360 357 0 0 0 100 0 10940.9713656388 Inf 0 0 0 0 1.33998512541573 0.0959478871905677 1 10940.9713656388 14660.7388875554 1.33998512541573 10940.9713656388 1049.76308634554 0.0959478871905677 0.0716036957207268 246.015741240023 0 0 NA NA NA NA NA +M247T726 M246.9918T12.1 246.991806826666 246.990128428313 246.992502762888 12.09685 11.9775166666667 12.1654166666667 447 445 0 0 0 100 0 16505.6057268722 Inf 0 0 0 0 0.916569475418746 0.0815430203334429 1 16505.6057268722 15128.5343825479 0.916569475418746 16505.6057268722 1345.91694340213 0.0815430203334429 0.0889654549058477 246.991806826666 0 0 NA NA NA NA NA +M247T663 M246.9918T11.05 246.991786674507 246.990264428196 246.992805394548 11.0518916666667 10.93235 11.3445 484 444 0 0 0 100 0 51973.3810572687 Inf 0 0 0 0 1.06582457479438 0.0736281197134207 1 51973.3810572687 55394.5067659899 1.06582457479438 51973.3810572687 3826.70232239582 0.0736281197134207 0.0690808989158698 246.991786674507 0 0 NA NA NA NA NA +M247T751 M247.0282T12.52 247.028194974557 247.026756371262 247.029350580871 12.5223666666667 12.4051666666667 12.6433833333333 397 394 0 0 0 100 0 6068.79295154185 Inf 0 0 0 0 1.12126300920285 0.110740282569329 1 6068.79295154185 6804.71304707485 1.12126300920285 6068.79295154185 672.059846308494 0.110740282569329 0.0987638775741459 247.028194974557 0 0 NA NA NA NA NA +M248T662 M247.995T11.04 247.994991760345 247.993391500306 247.996086607291 11.0371333333333 10.93235 11.2761666666667 406 389 0 0 0 100 0 4903.85022026432 Inf 0 0 0 0 1.07904100674645 0.0944139807730295 1 4903.85022026432 5291.45547860782 1.07904100674645 4903.85022026432 462.992020409852 0.0944139807730295 0.0874980470461531 247.994991760345 0 0 NA NA NA NA NA +M248T909 M248.0962T15.14 248.096180140437 248.093949032986 248.097344201969 15.1441333333333 15.0745060421747 15.5034666666667 552 416 0 0 0 100 0 5203.26431718062 Inf 0 0 1 0 1.15048185763974 0.093562239856294 1 5510.99887401567 6340.30422202805 1.15048185763974 5205.4256728886 487.031285360914 0.093562239856294 0.0813243939789203 248.096180140437 0 248.096 N-acetylfelinine NA NA NA NA +M249T646 M249.0075T10.76 249.007451247922 249.005894931114 249.009060455965 10.7621666666667 10.4892 11.0197333333333 506 425 0 0 0 100 0 6430.8127753304 Inf 0 0 0 0 0.880553868609738 0.164381990402348 1 6430.8127753304 5662.6770676221 0.880553868609738 6430.8127753304 1057.10980391366 0.164381990402348 0.186680220554686 249.007451247922 0 0 NA NA NA NA NA +M249T708 M249.0074T11.8 249.007430950919 249.005828437456 249.00954122056 11.8042 11.6525 12.0631 439 361 0 2 4 96 0 1797.88766519824 Inf 1 1 0 0 0.896330003301603 0.251284384610304 1 1931.70366830838 1731.44395539257 0.896330003301603 1790.39869676585 449.899234723897 0.251284384610304 0.280348067882036 249.007430950919 0 0 NA NA NA NA NA +M250T770 M250.0721T12.83 250.072082871764 250.070370762218 250.073506077263 12.8325666666667 12.7650060421747 13.00515 417 412 0 0 0 100 0 8681.01101321586 Inf 0 0 0 0 1.04918874908566 0.104907882774499 1 8681.01101321586 9108.01908575478 1.04918874908566 8681.01101321586 910.706485738586 0.104907882774499 0.0999895232063094 250.072082871764 0 250.072 Bz-Glu-OH NA NA NA NA +M250T692 M250.0721T11.53 250.072069283681 250.07041586466 250.072791745635 11.5314083333333 11.4647893755081 11.54995 378 378 0 3 6 94 0 20473.7731277533 Inf 0 0 0 0 1.12985437888631 0.283174452525987 1 20473.7731277533 23132.3822207169 1.12985437888631 20473.7731277533 5797.6494965928 0.283174452525987 0.250629158781603 250.072069283681 0 250.072 Bz-Glu-OH NA NA NA NA +M255T78 M254.9816T1.29 254.981578615126 254.979500142504 254.982054296634 1.2928 1.06253333333333 1.43893333333333 616 445 0 0 0 100 0 15448.6299559471 Inf 0 0 0 0 0.604007340300757 0.0764509100173288 1 15448.6299559471 9331.08589098223 0.604007340300757 15448.6299559471 1181.06181865312 0.0764509100173288 0.126572816117203 254.981578615126 0 254.982 "Ascorbate 2-sulfate" NA NA NA NA +M255T678 M255.135T11.29 255.135007894698 255.133461676468 255.136082770941 11.2937333333333 11.2411783419685 11.32745 427 427 0 0 0 100 0 28692.3149779736 Inf 0 0 0 0 1.37822451862257 0.0763448440647083 1 28692.3149779736 39544.4519986848 1.37822451862257 28692.3149779736 2190.51031284889 0.0763448440647083 0.0553936191332665 255.135007894698 0 0 NA NA NA NA NA +M258T604 M258.0078T10.06 258.007773572061 258.006225900958 258.008965484653 10.0602416666667 9.95918937550807 10.4551166666667 390 303 0 1 2 98 0 6545.88986784141 Inf 0 0 0 0 2.33426669651526 0.209571727149209 1 6545.88986784141 15279.8527175589 2.33426669651526 6545.88986784141 1371.83344533203 0.209571727149209 0.0897805411275716 258.007773572061 0 0 NA NA NA NA NA +M259T793_1 M258.9918T13.21_1 258.991801955322 258.990239022583 258.993460013036 13.209325 13.1579833333333 13.4818833333333 430 425 0 0 0 100 0 12954.5330396476 Inf 0 1 1 1 0.794076669123848 0.111417178042497 1 14922.1004363012 11849.2918107896 0.794076669123848 12956.2773937579 1443.5518651483 0.111417178042497 0.140310353363524 258.991801955322 0 258.992 SCHEMBL17938779 NA NA NA NA +M259T843 M258.9918T14.05 258.991803653319 258.989786117416 258.992501138993 14.0478333333333 13.9603 14.4054666666667 459 448 0 0 0 100 0 16814.0440528634 Inf 0 0 0 0 0.948556594967725 0.121380815843048 1 16814.0440528634 15949.0723744215 0.948556594967725 16814.0440528634 2040.90238475751 0.121380815843048 0.127963704524323 258.991803653319 0 258.992 SCHEMBL17938779 NA NA NA NA +M259T46 M259.0132T0.76 259.013218904534 259.00738404832 259.01681064085 0.762358333333333 0.532542944104324 0.857266666666667 472 393 0 1 2 98 0 3673.640969163 Inf 0 0 0 1 0.650905194079644 0.188262730232601 1 3596.08592674639 2340.71100807593 0.650905194079644 3674.47315929074 691.766349134486 0.188262730232601 0.289232183035192 259.013218904534 0 0 NA NA NA NA NA +M259T872 M259.0282T14.53 259.028174467405 259.026301987663 259.029155629083 14.5266666666667 14.3042333333333 14.76745 416 408 0 0 0 100 0 5550.77533039648 Inf 0 0 0 0 1.30824309983044 0.126309397677424 1 5550.77533039647 7261.76352470019 1.30824309983044 5550.77533039648 701.11508862508 0.126309397677424 0.0965488735952781 259.028174467405 0 259.028 "propyl paraben sulfate" NA NA NA NA +M260T155 M260.0234T2.59 260.023374460415 260.022961972385 260.024913240447 2.58510833333333 2.48255 2.73953937550807 450 443 0 0 0 100 0 34702.9647577093 Inf 0 0 0 0 1.05194178694879 0.108231878927495 1 34702.9647577093 36505.4987596457 1.05194178694879 34702.9647577093 3755.9670800815 0.108231878927495 0.102887707542664 260.023374460415 3.8 260.024 Sulfotyrosine NA NA NA NA +M260T778 M260.0235T12.97 260.023457582208 260.021741744439 260.024458726295 12.9696166666667 12.8329 13.1254579329396 385 381 0 0 0 100 0 4032.91189427313 Inf 0 0 1 0 0.920163506875877 0.111062956201773 1 4270.382571063 3929.45020229096 0.920163506875877 4030.21834563392 447.60796360472 0.111062956201773 0.120699153326403 260.023457582208 3.8 260.024 Sulfotyrosine NA NA NA NA +M260T648 M260.0235T10.8 260.023504303053 260.021561308637 260.024845630458 10.7969833333333 10.7457 10.8993666666667 171 170 0 0 0 100 0 8676.8127753304 Inf 0 0 0 0 5.19639233019337 0.0796803580922187 1 8676.8127753304 45088.1233562507 5.19639233019337 8676.8127753304 691.371549037464 0.0796803580922187 0.0153337841004114 260.023504303053 0 260.024 Sulfotyrosine NA NA NA NA +M261T708 M261.0075T11.81 261.007460742764 261.005803878885 261.008105493761 11.8062 11.6861666666667 11.8580666666667 446 446 0 0 0 100 0 44600.0660792952 Inf 0 0 0 0 0.980140660353844 0.0835655951823534 1 44600.0660792952 43714.3382187854 0.980140660353844 44600.0660792952 3727.03106708859 0.0835655951823534 0.0852587782167766 261.007460742764 3.8 261.008 "Homovanillic acid sulfate" NA NA NA NA +M261T775 M261.0074T12.92 261.007448370742 261.005805832414 261.008902055733 12.9195666666667 12.7830333333333 13.0892833333333 455 442 0 0 0 100 0 50839.5462555066 Inf 0 0 0 0 1.22879832614934 0.108326820625483 1 50839.5462555066 62471.5493409585 1.22879832614934 50839.5462555066 5507.28640790123 0.108326820625483 0.0881567123914831 261.007448370742 3.8 261.008 "Homovanillic acid sulfate" NA NA NA NA +M261T155 M261.0265T2.58 261.026472019805 261.024585929212 261.027457437632 2.58450277777778 2.48255 2.77328333333333 371 361 0 3 6 94 0 3706.73568281938 Inf 0 0 0 0 1.09530105535148 0.295411289264166 1 3706.73568281938 4059.99150530105 1.09530105535148 3706.73568281938 1095.01156702316 0.295411289264166 0.269707846825154 261.026472019805 0 0 NA NA NA NA NA +M261T727 M261.0373T12.11 261.037313985272 261.035408603492 261.039269218196 12.1146333333333 12.0624283419685 12.3369166666667 401 391 0 1 2 98 0 10043.0462555066 Inf 0 0 0 0 1.31286962970376 0.186166781083714 1 10043.0462555066 13185.2104185647 1.31286962970376 10043.0462555066 1869.68159366251 0.186166781083714 0.14180142252641 261.037313985272 0 261.037 "4-Fluorobenzoic Anhydride" NA NA NA NA +M262T775 M262.0107T12.92 262.01070106908 262.008990883834 262.012311974355 12.9184333333333 12.6611833333333 13.1055666666667 383 368 0 1 2 98 0 5409.53303964758 Inf 0 0 0 0 1.24388478942539 0.204892085764064 1 5409.53303964758 6728.83586591172 1.24388478942539 5409.53303964758 1108.37050750301 0.204892085764064 0.164719504174268 262.01070106908 3.8 262.012 "Pyridoxic acid 5'-phosphate" NA NA NA NA +M262T708 M262.0106T11.81 262.010638739434 262.008906685027 262.011629180293 11.8061083333333 11.6861666666667 11.8580666666667 402 402 0 0 0 100 0 4790.52863436123 Inf 0 0 0 0 0.983133708894431 0.105011341959486 1 4790.52863436123 4709.73018386453 0.983133708894431 4790.52863436123 503.059840589618 0.105011341959486 0.106812879071734 262.010638739434 3.8 262.010 "Trimethylphenylammonium iodide" NA NA NA NA +M263T840 M263.0231T14 263.023096613686 263.021320427497 263.025173100073 13.9977833333333 13.9434166666667 14.2858333333333 451 439 0 0 0 100 0 9058.24669603524 Inf 0 0 1 0 0.690214293212121 0.0766803504729369 1 9380.61249552207 6474.63282349356 0.690214293212121 9064.69047817758 695.083642795351 0.0766803504729369 0.111096439507333 263.023096613686 3.8 263.024 Raluridine NA NA NA NA +M263T508 M263.1037T8.47 263.103674888831 263.102405607633 263.10436865105 8.46868333333333 8.3509227088414 8.53876666666667 450 450 0 0 0 100 0 1055271.23127753 Inf 1 1 0 0 0.656837558974705 0.026906643841218 1 1067433.02642951 701130.103448943 0.656837558974705 1055233.36681849 28392.7883703546 0.026906643841218 0.0409639239924376 263.103674888831 0 263.104 AFMK NA NA NA NA +M264T646 M264.0877T10.76 264.087733309009 264.086248823863 264.089643725749 10.7628166666667 10.6948060421747 11.0535166666667 436 398 0 0 0 100 0 8763.14977973568 Inf 0 0 0 0 1.01262278085576 0.107653641096528 1 8763.14977973568 8873.76509901153 1.01262278085576 8763.14977973568 943.384981262781 0.107653641096528 0.106311691907178 264.087733309009 0 264.088 Nigerloxin NA NA NA NA +M264T508 M264.1069T8.47 264.106942045808 264.105652825578 264.107630174664 8.46766666666667 8.35071666666667 8.65716666666667 448 447 0 0 0 100 0 155455.209251101 Inf 1 1 0 0 0.689977553977959 0.0290768728681132 1 158352.730461615 109259.829629636 0.689977553977959 155497.70001001 4521.38685447506 0.0290768728681132 0.0421417663523617 264.106942045808 0 0 NA NA NA NA NA +M265T32 M264.9344T0.53 264.934423969419 264.934078334914 264.934842767108 0.532183333333333 0.445911675301881 0.669033333333333 433 406 0 1 2 98 0 63978.0308370044 Inf 1 0 1 1 0.487239831014267 0.157158760374592 1 60680.8637108924 29566.133780295 0.487239831014267 63819.3996680045 10029.7777396742 0.157158760374592 0.322549082342963 264.934423969419 0 0 NA NA NA NA NA +M265T508 M265.1091T8.47 265.109142472541 265.107675517015 265.110178604248 8.46638333333333 8.35071666666667 8.67478333333333 443 441 0 0 0 100 0 18374.550660793 Inf 1 0 0 0 0.685784972293973 0.0424718853841541 1 18962.6557903286 13004.3043757907 0.685784972293973 18375.7676260121 780.453496457838 0.0424718853841541 0.0619317819725392 265.109142472541 3.8 265.110 143797-63-1 NA NA NA NA +M267T909 M266.9639T15.16 266.963881296478 266.962008029247 266.964766077554 15.158 14.8334833333333 15.4675333333333 541 412 0 0 0 100 0 5403.34140969163 Inf 1 0 1 1 0.668342592970157 0.0837424073420661 1 5456.78113493604 3646.99925299379 0.668342592970157 5405.77964839307 452.693001317183 0.0837424073420661 0.12529862412316 266.963881296478 0 0 NA NA NA NA NA +M267T846 M267.1238T14.1 267.1237918907 267.121880943591 267.124965034124 14.0987 14.0297116753019 14.3039833333333 388 385 0 2 4 96 0 3142.73788546255 Inf 0 0 0 0 1.03601033736064 0.230755746630477 1 3142.73788546256 3255.90893695412 1.03601033736064 3142.73788546255 725.2048272238 0.230755746630477 0.222734984689782 267.1237918907 0 267.124 73248-95-0 NA NA NA NA +M269T762 M269.1507T12.7 269.150656105298 269.149134035459 269.15128293615 12.6955666666667 12.6269283419685 12.7131666666667 449 449 0 0 0 100 0 114020.220264317 Inf 0 1 0 0 1.07755966342436 0.0561459261381773 1 122172.49336576 131648.150830924 1.07755966342436 113995.964141801 6400.40898275587 0.0561459261381773 0.0521047029171005 269.150656105298 0 0 NA NA NA NA NA +M270T762 M270.1539T12.7 270.153915339334 270.152344330883 270.15552397792 12.695575 12.6269283419685 12.81435 422 421 0 0 0 100 0 16466.2334801762 Inf 0 1 0 0 1.09553269496367 0.0836273589083685 1 17357.5377059207 19015.7500609008 1.09553269496367 16487.8397564415 1378.8344929356 0.0836273589083685 0.0763348819189206 270.153915339334 0 0 NA NA NA NA NA +M271T875 M271.0282T14.58 271.028162624241 271.026245627571 271.029080119837 14.5777 14.4760833333333 14.7658166666667 417 412 0 0 0 100 0 69124.1035242291 Inf 0 0 0 0 1.9884982051498 0.0728430862180599 1 69124.1035242291 137453.155790518 1.9884982051498 69124.1035242291 5035.21303276152 0.0728430862180599 0.0366322111980848 271.028162624241 0 0 NA NA NA NA NA +M272T875 M272.0314T14.58 272.031385862427 272.029126912871 272.033230265631 14.5775333333333 14.4760833333333 14.8019833333333 348 345 0 0 0 100 0 8714.92070484582 Inf 0 0 0 0 2.00983859065273 0.0860176295226687 1 8714.92070484581 17515.5839470776 2.00983859065273 8714.92070484582 749.636820508862 0.0860176295226687 0.0427982773953668 272.031385862427 0 0 NA NA NA NA NA +M273T850 M273.0074T14.17 273.007448757783 273.005513781135 273.008096445535 14.1657916666667 14.0992893755081 14.33725 472 450 0 0 0 100 0 35762.0947136564 Inf 0 0 0 0 0.851288890295221 0.0429815709396836 1 35762.0947136564 30443.8739234211 0.851288890295221 35762.0947136564 1537.11101088671 0.0429815709396836 0.0504899939722905 273.007448757783 3.7 273.008 "Isoferulic Acid 3-O-Sulfate" NA NA NA NA +M273T989 M273.0438T16.48 273.043777864649 273.042174054706 273.04472877283 16.4763166666667 16.4089060421747 16.7493 251 248 0 1 2 98 0 5232.42070484581 Inf 0 0 0 0 2.1927672869809 0.205033102843951 1 5232.42070484581 11473.4809533075 2.1927672869809 5232.42070484581 1072.81945249947 0.205033102843951 0.0935042692680124 273.043777864649 0 273.044 CHEMBL3104349 NA NA NA NA +M273T782 M273.1706T13.04 273.17063925017 273.16873845802 273.171622321171 13.0366583333333 12.9518616753019 13.1410166666667 428 404 0 0 0 100 0 5319.12775330396 Inf 0 1 0 0 1.06517471446088 0.0990166259536038 1 5762.83591960018 6138.42710514501 1.06517471446088 5327.47533970776 527.508632988891 0.0990166259536038 0.0929581078196356 273.17063925017 0 273.171 "3-HYDROXYTETRADECANEDIOIC ACID" NA NA NA NA +M273T826 M273.1707T13.77 273.170727048714 273.168874788959 273.171867645321 13.7733166666667 13.7046116753019 13.7910833333333 392 392 0 0 0 100 0 4567.5154185022 Inf 0 1 0 0 0.900188095912137 0.096240468480006 1 4712.11220313218 4241.7873118619 0.900188095912137 4576.63720715613 440.457708879732 0.096240468480006 0.106911509846715 273.170727048714 0 273.171 "3-HYDROXYTETRADECANEDIOIC ACID" NA NA NA NA +M274T612 M274.0027T10.2 274.002721870836 274.00114046016 274.003713243176 10.1970166666667 10.0768333333333 10.3703333333333 372 359 0 0 0 100 0 17068.7026431718 Inf 0 0 0 0 1.35273612250902 0.108502574771438 1 17068.7026431718 23089.4506297837 1.35273612250902 17068.7026431718 1851.9981847922 0.108502574771438 0.0802097119800353 274.002721870836 0 0 NA NA NA NA NA +M274T850 M274.0107T14.17 274.010652689712 274.008909768757 274.012086607593 14.166225 14.0992893755081 14.43955 452 420 0 1 2 98 0 4175.56828193833 Inf 0 0 0 0 0.873974313192449 0.17348814795748 1 4175.56828193833 3649.33942139522 0.873974313192449 4175.56828193833 724.411607903475 0.17348814795748 0.198504859168873 274.010652689712 0 0 NA NA NA NA NA +M274T680 M274.0391T11.33 274.039093090212 274.037230184409 274.040398152763 11.32725 11.0537833333333 11.4802 423 400 0 0 0 100 0 3613.95154185022 Inf 0 0 0 0 0.940111811565523 0.11081899128604 1 3613.95154185022 3397.51853091883 0.940111811565523 3613.95154185022 400.494464424471 0.11081899128604 0.117878522450961 274.039093090212 0 0 NA NA NA NA NA +M275T789 M275.0231T13.14 275.023109012968 275.021383068299 275.023878854891 13.1421 13.0558560421747 13.24355 527 431 0 0 0 100 0 21161.4625550661 Inf 0 0 0 0 1.0340000961441 0.110858750407722 1 21161.4625550661 21880.9543164881 1.0340000961441 21161.4625550661 2345.93329565443 0.110858750407722 0.107213481721256 275.023109012968 0 0 NA NA NA NA NA +M275T814 M275.0231T13.57 275.023121781653 275.021402658078 275.024296039812 13.5685916666667 13.5169333333333 13.8416666666667 304 301 0 0 0 100 0 11185.5176211454 Inf 0 0 0 0 1.50273466004687 0.075975461723426 1 11185.5176211454 16808.8650198602 1.50273466004687 11185.5176211454 849.824865882037 0.075975461723426 0.050558134941172 275.023121781653 0 0 NA NA NA NA NA +M276T771 M276.0005T12.85 276.000540274766 275.99878840415 276.001720022417 12.8493141709843 12.7986833333333 13.0282 178 174 0 0 0 100 0 12589.731277533 Inf 0 0 0 0 3.7011927029655 0.0774043521706651 1 12589.731277533 46597.0215367018 3.7011927029655 12589.731277533 974.499993540204 0.0774043521706651 0.0209133537166672 276.000540274766 0 0 NA NA NA NA NA +M278T427 M277.9762T7.12 277.97621287189 277.975612065179 277.976866036737 7.11705 7.01453333333333 7.18806666666667 451 449 0 0 0 100 0 14478.5176211454 Inf 1 0 1 1 0.447808307984571 0.0483353658372989 1 14451.7745552102 6471.62471094317 0.447808307984571 14471.3549581989 699.478236065951 0.0483353658372989 0.107937626380447 277.97621287189 0 0 NA NA NA NA NA +M279T426 M278.9782T7.1 278.978232554848 278.977440245236 278.982040523218 7.1021 6.98196666666667 7.33943333333333 423 402 0 0 0 100 0 3043.59251101322 Inf 1 0 1 1 0.537984405640924 0.0675233438750606 1 2902.72636286615 1561.62151706479 0.537984405640924 3042.40678929247 205.433479841215 0.0675233438750606 0.125511712174291 278.978232554848 0 0 NA NA NA NA NA +M279T646 M279.0987T10.76 279.098671839833 279.09546557818 279.100827616124 10.76255 10.6948060421747 11.0703333333333 341 314 0 0 0 100 0 14419.40969163 Inf 0 0 0 0 2.49897640530003 0.0673123287245282 1 14419.40969163 36033.7645977379 2.49897640530003 14419.40969163 970.604045176644 0.0673123287245282 0.0269359600922069 279.098671839833 0 279.099 13433-09-5 NA NA NA NA +M280T59 M279.9079T0.98 279.907872382829 279.906784529386 279.909400719699 0.975883333333333 0.8046 1.06251666666667 391 380 0 0 0 100 0 3694.42070484582 Inf 0 0 0 0 0.71385779816151 0.143957474691332 1 3694.42070484582 2637.29102984353 0.71385779816151 3694.42070484582 531.839475116974 0.143957474691332 0.201661276324338 279.907872382829 0 0 NA NA NA NA NA +M281T32_1 M280.9084T0.53_1 280.908374158963 280.90541417078 280.90893488038 0.532225 0.463733333333333 0.651933333333333 382 369 0 0 0 100 0 12866.8348017621 Inf 0 0 1 0 0.98540606874011 0.0575486932802749 1 13470.5354874786 13273.9474185404 0.98540606874011 12856.8354454029 739.894079602456 0.0575486932802749 0.0584009933629227 280.908374158963 0 0 NA NA NA NA NA +M283T654 M283.0823T10.9 283.082311042099 283.08081896429 283.08370952293 10.8998 10.8317060421747 11.1218333333333 452 420 0 0 0 100 0 81205.1343612335 Inf 0 0 0 0 1.44844122804759 0.0477544421698284 1 81205.1343612335 117620.864537955 1.44844122804759 81205.1343612335 3877.90589274667 0.0477544421698284 0.0329695408036669 283.082311042099 3.5 283.081 "1-Butyl-3-methylimidazolium hexafluorophosphate" NA NA NA NA +M283T826 M283.1187T13.77 283.118725903827 283.116969225701 283.119566072444 13.7735583333333 13.7046116753019 13.8596166666667 414 408 0 0 0 100 0 13760.0264317181 Inf 0 1 0 0 0.859835564588559 0.0810602182465671 1 14559.0666309946 12518.4032765436 0.859835564588559 13776.9887549088 1116.76571525341 0.0810602182465671 0.0942740933091728 283.118725903827 3.5 283.120 Nicaraven NA NA NA NA +M283T793 M283.1187T13.21 283.11871241139 283.117025079944 283.120269432829 13.2093 13.1050666666667 13.4987166666667 411 406 0 0 0 100 0 5530.20044052863 Inf 0 1 0 0 0.696621741355676 0.100780094754113 1 5669.53383897558 3949.5205355821 0.696621741355676 5535.83655998068 557.902133058138 0.100780094754113 0.144669752279032 283.11871241139 3.5 283.120 Nicaraven NA NA NA NA +M284T654 M284.0857T10.9 284.085713011274 284.083724609282 284.087283416087 10.89975 10.8317060421747 11.1387333333333 386 367 0 0 0 100 0 11578.1740088106 Inf 0 0 0 0 1.47891832899468 0.0739163124359023 1 11578.1740088106 17123.1737579197 1.47891832899468 11578.1740088106 855.815927472485 0.0739163124359023 0.0499799826581015 284.085713011274 3.5 284.085 Asenapine NA NA NA NA +M287T910 M286.9323T15.16 286.932284089651 286.929911801139 286.933143503907 15.1594833333333 14.7148 15.5186333333333 583 409 0 0 0 100 0 2164.82378854626 Inf 1 0 1 1 0.561403807089383 0.0955034303712476 1 2017.2877782699 1132.51303871561 0.561403807089383 2162.67614244547 206.542990385599 0.0955034303712476 0.170115394953213 286.932284089651 0 0 NA NA NA NA NA +M287T849 M287.0231T14.15 287.023066637791 287.021105941078 287.023826485253 14.1470166666667 14.0113333333333 14.2531333333333 447 441 0 0 0 100 0 741433.715859031 Inf 1 1 1 1 0.806052152473206 0.0179681099943383 1 693744.532724066 559194.273868752 0.806052152473206 740955.434670817 13313.568751068 0.0179681099943383 0.0222914980615172 287.023066637791 0 0 NA NA NA NA NA +M287T60_2 M287.052T0.99_2 287.052029030862 287.05084806962 287.052638156388 0.9941 0.891483333333333 1.0797 408 404 0 2 4 96 0 4488.0550660793 Inf 0 0 0 1 1.40278819908307 0.229866144578597 1 4222.45757369904 5923.21365551394 1.40278819908307 4472.8517813917 1028.15719426002 0.229866144578597 0.163863757001127 287.052029030862 0 287.052 Orotidine NA NA NA NA +M288T848 M288.0263T14.13 288.026283312186 288.017531693579 288.027215984921 14.1328416666667 13.8777666666667 14.28545 494 437 0 0 0 100 0 98227.1740088106 Inf 1 1 1 1 0.809519388233316 0.0224249695233837 1 97235.2204070843 78713.7961386745 0.809519388233316 98236.7288378031 2202.95565026464 0.0224249695233837 0.0277015842354605 288.026283312186 0 0 NA NA NA NA NA +M289T848 M289.0202T14.13 289.020244735942 289.018300806619 289.021852284921 14.1330166666667 13.9107166666667 14.23595 403 399 0 0 0 100 0 36561.1057268722 Inf 1 1 1 1 0.809918530047161 0.0234637986235018 1 36066.034384335 29210.549553191 0.809918530047161 36548.425979202 857.564907181959 0.0234637986235018 0.0289705664866509 289.020244735942 0 289.02 "FERROUS LACTATE" NA NA NA NA +M289T769 M289.0388T12.82 289.038764626166 289.037177942826 289.040350238529 12.8156833333333 12.7478893755081 13.0895666666667 393 356 0 0 0 100 0 43715.3039647577 Inf 0 0 0 0 2.73086166797054 0.067494926330383 1 43715.3039647577 119380.447901037 2.73086166797054 43715.3039647577 2950.56122061162 0.067494926330383 0.0247156152660572 289.038764626166 0 0 NA NA NA NA NA +M289T985 M289.0387T16.42 289.038732622644 289.03684650017 289.04029556222 16.4245666666667 16.2029 16.5280166666667 287 284 0 0 0 100 0 15410.8325991189 Inf 0 0 0 0 3.26645393838375 0.0935255503551859 1 15410.8325991189 50338.7748371648 3.26645393838375 15410.8325991189 1441.30660026424 0.0935255503551859 0.0286321350673821 289.038732622644 0 0 NA NA NA NA NA +M290T848 M290.0234T14.13 290.023417999105 290.021457993753 290.025167471917 14.1330833333333 13.9443333333333 14.3551833333333 387 371 0 0 0 100 0 4498.35022026432 Inf 1 1 1 1 0.818507296597179 0.0533885902562532 1 4259.16240424171 3486.15550526422 0.818507296597179 4495.90504022929 240.030032023825 0.0533885902562532 0.0652267737602441 290.023417999105 0 0 NA NA NA NA NA +M290T46 M290.0881T0.77 290.088126322471 290.087434008102 290.089439675728 0.77165 0.703642266564898 1.0626 496 395 0 3 6 94 0 6913.92290748899 Inf 0 0 0 0 0.704332152535267 0.272136733421548 1 6913.92290748899 4869.69820389461 0.704332152535267 6913.92290748899 1881.53239517246 0.272136733421548 0.386375565054048 290.088126322471 0 290.088 24967-27-9 NA NA NA NA +M292T817 M291.9591T13.62 291.959122390179 291.956488370977 291.960787158037 13.6197 13.34615 13.9279166666667 475 430 0 0 0 100 0 9393.62334801762 Inf 1 1 0 1 0.70623660589134 0.046995251142409 1 9231.36738249346 6519.5295679482 0.70623660589134 9398.46071756933 441.683021774236 0.046995251142409 0.0665432105195062 291.959122390179 0 0 NA NA NA NA NA +M293T80 M292.8949T1.34 292.894863279215 292.892906142241 292.896236659589 1.33626666666667 1.16508333333333 1.74703333333333 639 440 0 0 0 100 0 7186.51982378855 Inf 1 0 1 1 0.659696855395273 0.0634450045732554 1 8246.97589016916 5440.50406126523 0.659696855395273 7166.84929052792 454.700786013376 0.0634450045732554 0.0961729680145903 292.894863279215 0 0 NA NA NA NA NA +M295T666 M295.1299T11.1 295.129932984644 295.128138899018 295.130662601483 11.1038833333333 11.0370393755081 11.2931666666667 353 352 0 3 6 94 0 25003.09030837 Inf 0 0 0 0 1.22097400407166 0.271633736859708 1 25003.09030837 30528.1232879759 1.22097400407166 25003.09030837 6791.6828535033 0.271633736859708 0.222472989559052 295.129932984644 0 0 NA NA NA NA NA +M298T911 M297.9782T15.18 297.978173637313 297.975845222419 297.979409211661 15.1768 14.7651833333333 15.6028666666667 634 434 0 1 2 98 0 2037.87885462555 Inf 1 0 1 1 0.350667440473893 0.18459951972439 1 1895.12111368656 664.557270324501 0.350667440473893 2036.78005980239 375.988620823736 0.18459951972439 0.526423324261076 297.978173637313 0 0 NA NA NA NA NA +M299T654 M299.0772T10.9 299.077241078275 299.075885760734 299.078042906774 10.8994666666667 10.8317060421747 10.9342166666667 307 307 0 0 0 100 0 36263.0044052863 Inf 0 0 0 0 2.16698670266354 0.0642281649896144 1 36263.0044052863 78581.4483448851 2.16698670266354 36263.0044052863 2329.10622996184 0.0642281649896144 0.0296393904543431 299.077241078275 3.3 299.078 NA NA NA NA NA +M300T786 M300.0184T13.11 300.018356730017 300.016607134963 300.021490211992 13.1082833333333 13.0387393755081 13.6354666666667 452 380 0 0 0 100 0 11877.8546255507 Inf 0 0 0 0 1.47043670006688 0.0767674782763744 1 11877.8546255507 17465.6333594688 1.47043670006688 11877.8546255507 911.832946936893 0.0767674782763744 0.0522072648709618 300.018356730017 3.3 300.019 "4-sulfoxyphenylacetyl dehydroalanine" NA NA NA NA +M300T59 M300.0394T0.98 300.039434086548 300.03811366447 300.040049115437 0.977342271741689 0.8573 1.14803333333333 472 450 0 0 0 100 0 10798.3766519824 Inf 1 0 1 1 0.452294409407498 0.04897053469325 1 10858.5199550502 4911.24787010896 0.452294409407498 10788.3181320489 528.309707367319 0.04897053469325 0.108271368548201 300.039434086548 0 300.039 "Amiloride hydrochloride dihydrate" NA NA NA NA +M301T875 M301.0387T14.58 301.038739766358 301.036651359677 301.039935365064 14.5764416666667 14.43935 14.7678 392 387 0 0 0 100 0 19595.9801762115 Inf 0 1 0 0 1.1119986525399 0.0661861159830479 1 20363.2364786578 22643.8915256188 1.1119986525399 19597.9682105274 1297.11339701405 0.0661861159830479 0.0595199605969605 301.038739766358 0 301.039 "zinc threoninate" NA NA NA NA +M302T875 M302.042T14.58 302.041995495192 302.039715062994 302.043341106994 14.5768166666667 14.3725333333333 14.7488833333333 323 321 0 1 2 98 0 2683.18281938326 Inf 0 0 0 0 1.14617347458763 0.18469596369017 1 2683.18281938326 3075.39297504635 1.14617347458763 2683.18281938326 495.573036582897 0.18469596369017 0.161141369770941 302.041995495192 0 302.042 CHEMBL165969 NA NA NA NA +M302T665 M302.1146T11.09 302.114597879637 302.112798354521 302.115368073076 11.0868166666667 11.0199227088414 11.2411783419685 418 416 0 0 0 100 0 33671.0220264317 Inf 0 0 0 0 1.02285311319487 0.0522048803406157 1 33671.0220264317 34440.5097041889 1.02285311319487 33671.0220264317 1757.7916758361 0.0522048803406157 0.0510384919077522 302.114597879637 0 302.115 Mar-99 NA NA NA NA +M303T793 M303.018T13.22 303.018037253975 303.016402613304 303.020662463282 13.2244083333333 13.0567166666667 13.5330666666667 452 442 0 0 0 100 0 24006.3370044053 Inf 0 0 0 0 0.917573845022 0.101597892056039 1 24006.3370044053 22027.5869500261 0.917573845022 24006.3370044053 2438.99323563447 0.101597892056039 0.11072448567189 303.018037253975 0 0 NA NA NA NA NA +M305T742 M305.0337T12.37 305.033661929948 305.031870643942 305.034416789951 12.3694166666667 12.2677 12.4562166666667 443 443 0 0 0 100 0 388400.063876652 Inf 1 0 0 0 1.08660522937531 0.0376048210537869 1 411657.711897818 447309.422460845 1.08660522937531 388329.635787837 14603.0664636839 0.0376048210537869 0.0346076201707641 305.033661929948 0 305.034 Vadadustat NA NA NA NA +M306T741 M306.0369T12.36 306.036909413717 306.035110454518 306.038241345863 12.35505 12.2677 12.4565 409 409 0 0 0 100 0 49076.1101321586 Inf 1 0 0 0 1.09235790752221 0.0467561249647112 1 51670.6048711965 56442.7938175073 1.09235790752221 49071.9768861526 2294.41548355437 0.0467561249647112 0.0428029354140602 306.036909413717 0 306.037 CHEMBL292887 NA NA NA NA +M307T741 M307.0312T12.35 307.031165152532 307.029565515306 307.033084718095 12.353875 12.2677 12.5091166666667 340 338 0 0 0 100 0 18325.2356828194 Inf 1 0 0 0 1.13013265907105 0.0433619501257039 1 19283.0612255545 21792.4172578658 1.13013265907105 18322.4536494806 794.497321329301 0.0433619501257039 0.0383689027811538 307.031165152532 3.3 307.030 "Uranyl fluoride" NA NA NA NA +M308T1230 M308.0001T20.5 308.000068513309 307.997700907988 308.001383907965 20.4969333333333 20.42715 20.65085 321 314 0 0 0 100 0 4011.68061674009 Inf 0 0 0 0 1.36919250279914 0.131019270289731 1 4011.68061674009 5492.76302406518 1.36919250279914 4011.68061674009 525.607467040742 0.131019270289731 0.0956909054219022 308.000068513309 0 0 NA NA NA NA NA +M310T1230 M309.9971T20.5 309.997143918579 309.994293457867 309.998796697386 20.4978 20.4118868290455 20.788 281 266 0 1 2 98 0 1486.64977973568 Inf 0 0 0 0 1.40719367152833 0.201768970978299 1 1486.64977973568 2092.00416182304 1.40719367152833 1486.64977973568 299.959796262384 0.201768970978299 0.143383938586905 309.997143918579 0 0 NA NA NA NA NA +M311T30 M310.9303T0.5 310.930261003164 310.928482270916 310.932261956436 0.496616666666667 0.429872708841402 0.65085 402 398 1 1 2 98 49.3125 40563.2400881057 822.575210912157 0 1 0 0 0.494436899725157 0.16675141910106 1 38159.3401377658 18867.3858332747 0.494436899725157 40606.1583047566 6771.13452156047 0.16675141910106 0.337255207274685 310.930261003164 0 0 NA NA NA NA NA +M312T818 M311.9275T13.64 311.92752360858 311.925487511388 311.928973730186 13.6356333333333 13.3290333333333 13.9106166666667 445 367 0 1 2 98 0 1232.34581497797 Inf 1 1 1 1 0.783835140315815 0.191276292336514 1 1193.09672035847 935.19113521252 0.783835140315815 1231.30371752631 235.519209828598 0.191276292336514 0.244026176549634 311.92752360858 0 0 NA NA NA NA NA +M315T79 M314.8768T1.32 314.876813284139 314.875660510778 314.877728568283 1.3175 1.16501666666667 1.50631666666667 572 424 0 0 0 100 0 7883.15198237885 Inf 1 1 0 1 0.594015801882227 0.0633493356950185 1 7523.85548795318 4469.2890509225 0.594015801882227 7881.2924205484 499.274639259926 0.0633493356950185 0.106645876244852 314.876813284139 0 0 NA NA NA NA NA +M315T63 M314.8771T1.04 314.877072762036 314.876385100754 314.879771929192 1.04431666666667 0.8384 1.16408333333333 396 297 0 0 0 100 0 10309.1013215859 Inf 1 0 0 0 0.948299899911106 0.0569285860616021 1 9948.4332415551 9434.09824723902 0.948299899911106 10302.6198669458 586.513581755393 0.0569285860616021 0.0600322599073759 314.877072762036 0 0 NA NA NA NA NA +M319T749 M319.0493T12.49 319.049343385354 319.047578407473 319.050268620542 12.4908666666667 12.4228727088414 12.6779166666667 314 312 0 1 2 98 0 7884.75991189427 Inf 0 0 0 0 1.5530580913652 0.173422591299795 1 7884.75991189427 12245.4901796393 1.5530580913652 7884.75991189427 1367.39549569745 0.173422591299795 0.111665231496492 319.049343385354 0 0 NA NA NA NA NA +M319T513 M319.1035T8.55 319.1034657296 319.100112801938 319.105017577626 8.554075 8.23185 8.60705 440 422 0 0 0 100 0 26809.1982378855 Inf 0 0 0 0 0.905800639729298 0.100721980079921 1 26809.1982378855 24283.7889145062 0.905800639729298 26809.1982378855 2700.27553087494 0.100721980079921 0.111196631645151 319.1034657296 3.1 319.104 "PROMAZINE HYDROCHLORIDE" NA NA NA NA +M320T79 M320.0624T1.32 320.062432446263 320.061444580936 320.066758323257 1.31919166666667 1.25105604217474 1.47318333333333 396 395 0 0 0 100 0 5262.15859030837 Inf 1 1 0 0 0.856050959292276 0.10322925604816 1 5872.21419947884 5026.91459863359 0.856050959292276 5265.52799829657 543.556537964912 0.10322925604816 0.120587746474232 320.062432446263 0 320.062 Diclofensine NA NA NA NA +M323T429 M322.9734T7.15 322.973422042605 322.972438281373 322.97484830293 7.15294166666667 6.94771666666667 7.46098333333333 678 425 0 3 6 94 0 1938.71145374449 Inf 1 1 1 1 0.328579025038428 0.290400565274684 1 1894.09108710636 622.358602735384 0.328579025038428 1938.23922235764 562.865765810222 0.290400565274684 0.883807374012146 322.973422042605 0 0 NA NA NA NA NA +M324T429_2 M324.0725T7.15_2 324.072495325399 324.071275420411 324.073211592543 7.1518 7.03353937550807 7.23823333333333 445 445 0 0 0 100 0 38026.0837004405 Inf 0 0 0 0 1.01960038705838 0.100421038944662 1 38026.0837004405 38771.4096592836 1.01960038705838 38026.0837004405 3818.61883219493 0.100421038944662 0.098490585350192 324.072495325399 3.1 324.071 Basimglurant NA NA NA NA +M325T429 M325.0758T7.15 325.075836909732 325.074970232688 325.076691024839 7.15185833333333 7.03353937550807 7.23726666666667 414 414 0 0 0 100 0 6031.21585903084 Inf 0 0 0 0 1.02693638519521 0.11290014388975 1 6031.21585903084 6193.67501260514 1.02693638519521 6031.21585903084 680.925138314721 0.11290014388975 0.109938790286692 325.075836909732 3.1 325.075 "Tributyltin chloride" NA NA NA NA +M327T741 M327.0156T12.36 327.015632507771 327.013912460063 327.01719151729 12.3550333333333 12.2503491667078 12.5934666666667 364 342 0 1 2 98 0 2079.24008810573 Inf 0 0 0 1 0.769854497915317 0.232825628806584 1 1931.13747008087 1486.69486743456 0.769854497915317 2071.6595401168 482.335435100853 0.232825628806584 0.302428094447783 327.015632507771 0 0 NA NA NA NA NA +M330T770 M330.0289T12.83 330.028893574051 330.027103283372 330.029764200707 12.8318416666667 12.7650060421747 12.9857666666667 430 421 0 0 0 100 0 24513.8480176211 Inf 0 0 0 0 1.1821022473507 0.0621242418349614 1 24513.8480176211 28977.8748328435 1.1821022473507 24513.8480176212 1522.90422255219 0.0621242418349614 0.0525540341152321 330.028893574051 0 0 NA NA NA NA NA +M331T895 M331.1762T14.92 331.176167331773 331.173901132294 331.176908621902 14.919025 14.5093666666667 14.93865 508 433 0 0 0 100 0 193474.803964758 Inf 0 0 0 0 1.48051810399243 0.0667373820960393 1 193474.803964758 286442.949936211 1.48051810399243 193474.803964758 12912.0019181523 0.0667373820960393 0.0450770456072589 331.176167331773 3.0 331.177 "Menthol glucuronide" NA NA NA NA +M332T848 M331.9311T14.13 331.931137830779 331.928995239037 331.932875239005 14.13285 13.9575833333333 14.25325 381 317 0 1 2 98 0 2159.72907488987 Inf 1 0 0 0 0.881570903528127 0.184378366108802 1 1987.37476995682 1752.01177159984 0.881570903528127 2156.13419782439 397.544500506173 0.184378366108802 0.209147517653887 331.931137830779 0 0 NA NA NA NA NA +M333T32 M332.9218T0.53 332.921848379631 332.920683598504 332.922278899492 0.5321 0.445911675301881 0.66795 412 399 0 2 4 96 0 74503.4295154185 Inf 1 0 0 0 0.468947348286258 0.236890201169537 1 72527.4275241648 34011.5448154808 0.468947348286258 74140.5579547173 17563.1716887147 0.236890201169537 0.505153088156354 332.921848379631 0 0 NA NA NA NA NA +M337T63 M336.8589T1.05 336.858879325418 336.857825481366 336.860934803098 1.04541666666667 0.7534 1.21553333333333 517 351 0 0 0 100 0 5414.64757709251 Inf 0 0 0 0 0.685304463052912 0.0761980145594423 1 5414.64757709251 3710.68215044014 0.685304463052912 5414.64757709251 412.585394913544 0.0761980145594423 0.111188557301952 336.858879325418 0 0 NA NA NA NA NA +M337T82 M336.8587T1.37 336.858735388291 336.857880056582 336.859709029317 1.36935 1.21641666666667 1.5245 519 380 0 2 4 96 0 1967.56607929515 Inf 0 0 1 1 0.600668364793953 0.29002904472232 1 1782.90187007272 1070.93275088466 0.600668364793953 1982.16288711394 574.884808633692 0.29002904472232 0.482843881451637 336.858735388291 0 0 NA NA NA NA NA +M339T663_2 M339.0657T11.05_2 339.065694243051 339.063845711588 339.068250090335 11.0524833333333 10.9340666666667 11.4299833333333 438 423 0 0 0 100 0 18119.563876652 Inf 0 0 0 0 1.04398576527779 0.0741797725051666 1 18119.563876652 18916.5667602663 1.04398576527779 18119.563876652 1344.10512626288 0.0741797725051666 0.0710543907516101 339.065694243051 0 0 NA NA NA NA NA +M341T38 M341.1089T0.63 341.10889692024 341.108108570499 341.109571609616 0.6348 0.565695008635214 0.838533333333333 412 411 0 1 2 98 0 23922.9977973568 Inf 0 0 1 0 0.88115264214563 0.154048795182629 1 23001.6438209802 20267.9592265494 0.88115264214563 23908.8373072605 3683.12758140096 0.154048795182629 0.174826457771852 341.10889692024 0 341.109 cellobiose NA NA NA NA +M342T61 M341.8986T1.01 341.898636648513 341.896584220759 341.900246140402 1.01125 0.908333333333333 1.21656666666667 335 294 0 3 6 94 0 2242.09030837004 Inf 1 0 1 1 1.01785981956273 0.288168173441897 1 2230.82942593276 2270.67163695515 1.01785981956273 2248.17813845744 647.853387731286 0.288168173441897 0.283111846939487 341.898636648513 0 0 NA NA NA NA NA +M343T509 M343.0671T8.49 343.067084330184 343.065434747081 343.06801569826 8.48746666666667 8.40225604217474 8.64106666666667 443 442 0 0 0 100 0 18683.4317180617 Inf 0 0 0 0 0.985992349281523 0.101628556867419 1 18683.4317180617 18421.7207323325 0.985992349281523 18683.4317180617 1898.77020283758 0.101628556867419 0.103072358463506 343.067084330184 0 343.067 Theogallin NA NA NA NA +M343T1108 M343.0857T18.46 343.085684499175 343.083666065815 343.086922121754 18.4620583333333 18.3370333333333 18.7178666666667 502 434 0 0 0 100 0 4478.21806167401 Inf 0 0 0 0 0.981252627556291 0.178293979248456 1 4478.21806167401 4394.26323978766 0.981252627556291 4478.21806167401 798.439318158166 0.178293979248456 0.18170038402086 343.085684499175 0 343.086 4'-Hydroxygirisopam NA NA NA NA +M344T817 M344.0466T13.62 344.046557154168 344.043336345958 344.048377679964 13.6184666666667 13.414 13.80825 363 333 0 3 6 94 0 1412.59251101322 Inf 0 1 1 1 0.925358648875648 0.297921411951982 1 1367.61306316319 1265.53257631338 0.925358648875648 1417.85678453739 422.409895195077 0.297921411951982 0.321952371995409 344.046557154168 5.8 344.045 SCHEMBL3944818 NA NA NA NA +M344T509 M344.0705T8.49 344.070492252905 344.06873184349 344.071758966874 8.48746666666667 8.40225604217474 8.69176583337448 392 391 0 2 4 96 0 2871.12775330396 Inf 0 0 0 0 1.03794458377113 0.248959593657739 1 2871.12775330396 2980.07150085682 1.03794458377113 2871.12775330397 714.794798802011 0.248959593657739 0.239858271385937 344.070492252905 2.9 344.071 N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide NA NA NA NA +M345T779 M345.1555T12.99 345.155471699431 345.153270763837 345.15646645931 12.9870333333333 12.9176450086352 13.0209166666667 430 430 0 0 0 100 0 42364.5154185022 Inf 0 0 0 0 2.90660506361801 0.0789849821110086 1 42364.5154185022 123136.915033142 2.90660506361801 42364.5154185022 3346.16049247194 0.0789849821110086 0.0271743083020339 345.155471699431 5.8 345.157 "WK 23" NA NA NA NA +M345T786 M345.1555T13.11 345.155492115686 345.153418198566 345.156452200109 13.1081 13.0544950086352 13.3988833333333 527 379 0 0 0 100 0 14570.0308370044 Inf 0 0 0 0 3.4411235071017 0.202084639717229 1 14570.0308370044 50137.2756124125 3.4411235071017 14570.0308370044 2944.37943236495 0.202084639717229 0.0587263547211171 345.155492115686 5.8 345.157 "WK 23" NA NA NA NA +M345T661 M345.1555T11.02 345.155496211936 345.15377420428 345.158554216194 11.018925 10.6602 11.2598833333333 520 333 0 2 4 96 0 4128.00881057269 Inf 0 0 0 0 2.95121538928696 0.236592329461205 1 4128.00881057269 12182.6431288742 2.95121538928696 4128.00881057269 976.655220529771 0.236592329461205 0.0801677608215401 345.155496211936 5.8 345.157 "WK 23" NA NA NA NA +M346T780 M346.1589T13 346.158874922598 346.156649857327 346.161574173418 13.0034166666667 12.9176450086352 13.2605666666667 491 314 0 3 6 94 0 7185.0308370044 Inf 0 0 0 0 3.12617315771866 0.288892751371939 1 7185.0308370044 22461.650540024 3.12617315771866 7185.0308370044 2075.70332719443 0.288892751371939 0.0924109883864399 346.158874922598 2.9 346.158 Malexil NA NA NA NA +M347T794 M347.1711T13.23 347.171078410032 347.168850930963 347.172159173292 13.2251666666667 13.1400283419685 13.34515 599 370 0 0 0 100 0 11578.2973568282 Inf 0 0 0 0 1.45041827897441 0.0883511651768323 1 11578.2973568282 16793.3741257447 1.45041827897441 11578.2973568282 1022.95606223961 0.0883511651768323 0.0609142662207106 347.171078410032 0 0 NA NA NA NA NA +M349T662 M349.114T11.04 349.114026416179 349.112190631825 349.115272197281 11.036775 10.9845616753019 11.1893666666667 326 325 0 3 6 94 0 4383.83920704846 Inf 0 0 0 0 1.2739619365968 0.272920999373102 1 4383.83920704846 5584.84428594045 1.2739619365968 4383.83920704846 1196.44177747865 0.272920999373102 0.214230104945026 349.114026416179 2.9 349.115 61733-92-4 NA NA NA NA +M350T726 M350.0881T12.1 350.088115778294 350.086218510537 350.088935243165 12.0957666666667 11.9591166666667 12.2171166666667 428 423 0 0 0 100 0 71049.1629955947 Inf 0 1 0 0 0.964130399554599 0.0498080642221388 1 75708.4132707072 72992.7827363316 0.964130399554599 71015.4432243196 3537.14175688056 0.0498080642221388 0.051661128251063 350.088115778294 0 0 NA NA NA NA NA +M352T848 M351.9887T14.13 351.98871768438 351.986394262023 351.991220132462 14.1329666666667 13.9443333333333 14.4241833333333 404 374 0 0 0 100 0 3701.49339207048 Inf 0 0 0 0 0.70858965500639 0.146864010243587 1 3701.49339207048 2622.83992569566 0.70858965500639 3701.49339207048 543.616163449609 0.146864010243587 0.207262425024061 351.98871768438 0 351.989 "Zinc edetate" NA NA NA NA +M352T1242 M352.086T20.7 352.085968809673 352.083361474522 352.086724680737 20.7020833333333 20.5129666666667 21.0075666666667 479 450 0 0 0 100 0 65388.5198237885 Inf 0 0 0 0 0.980052149305806 0.163719446928847 1 65388.5198237886 64084.1593932293 0.980052149305806 65388.5198237885 10705.3723010466 0.163719446928847 0.167051770709154 352.085968809673 0 0 NA NA NA NA NA +M352T1308 M352.086T21.8 352.085980614433 352.083713911043 352.087166557217 21.7951166666667 21.69395 21.9688333333333 386 381 0 0 0 100 0 8952.59691629956 Inf 0 0 0 0 1.28764073079367 0.183863641888033 1 8952.59691629956 11527.7284358051 1.28764073079367 8952.59691629955 1646.05707338641 0.183863641888033 0.142791104297162 352.085980614433 0 0 NA NA NA NA NA +M353T1242 M353.0891T20.7 353.089149828692 353.086536585077 353.092057907013 20.7025666666667 20.6175227088414 21.0263166666667 477 448 0 0 0 100 0 12197.2202643172 Inf 0 0 0 0 0.962136352519362 0.162167776745541 1 12197.2202643172 11735.3890159854 0.962136352519362 12197.2202643172 1977.99609273998 0.162167776745541 0.168549682506958 353.089149828692 2.8 353.088 Scopolin NA NA NA NA +M353T1308 M353.0891T21.8 353.089136616452 353.086922260384 353.090466198901 21.7971833333333 21.6586 22.1063666666667 349 331 0 0 0 100 0 1705.35242290749 Inf 0 0 0 0 1.25086769829953 0.209740653170496 1 1705.35242290749 2133.17026003182 1.25086769829953 1705.35242290749 357.681731066504 0.209740653170496 0.167676128702998 353.089136616452 2.8 353.088 Scopolin NA NA NA NA +M354T1170 M354.1017T19.5 354.101650047392 354.098853458633 354.102756654824 19.5046916666667 19.4199227088414 19.65895 374 372 0 2 4 96 0 1838.38766519824 Inf 0 0 0 0 1.33877067479428 0.260059224338384 1 1838.38766519824 2461.17949507092 1.33877067479428 1838.38766519824 478.089670244707 0.260059224338384 0.194252256368214 354.101650047392 0 354.102 SP-420 NA NA NA NA +M355T42 M355.0882T0.7 355.088162451037 355.083496540477 355.08988736239 0.70145 0.600992266564898 0.9244 390 372 0 1 2 98 0 14887.5110132159 Inf 0 0 0 0 0.728069677057795 0.203000601549906 1 14887.5110132159 10839.1453355864 0.728069677057795 14887.5110132159 3022.17369126368 0.203000601549906 0.278820294192518 355.088162451037 0 355.088 NA NA NA NA NA +M356T1209 M356.1173T20.15 356.117307344339 356.114965835411 356.119133792458 20.1549083333333 19.9494 20.54835 412 399 0 0 0 100 0 7016.79515418502 Inf 0 0 0 0 1.27621191071573 0.159425417820537 1 7016.79515418502 8954.91755082336 1.27621191071573 7016.79515418502 1118.65549921707 0.159425417820537 0.124920803889949 356.117307344339 0 0 NA NA NA NA NA +M357T1151 M357.1013T19.18 357.101318873656 357.098927202338 357.102361297389 19.1795666666667 19.1260166666667 19.6079166666667 440 434 0 0 0 100 0 3450.35022026432 Inf 0 0 1 0 0.861489452612929 0.127085636175135 1 3637.86766968285 3133.98462743335 0.861489452612929 3448.13955448136 438.209008901908 0.127085636175135 0.147518505060833 357.101318873656 0 357.10 ENVIROXIME NA NA NA NA +M361T770 M361.1504T12.83 361.150409745163 361.148450794011 361.151307167356 12.8315333333333 12.7833255998982 12.849 368 368 0 1 2 98 0 10040.7268722467 Inf 0 0 0 0 1.04198106619106 0.170566176584952 1 10040.7268722467 10462.2472916769 1.04198106619106 10040.7268722467 1712.6083927329 0.170566176584952 0.163694122781379 361.150409745163 5.5 361.152 AC1L5V5Y NA NA NA NA +M361T763 M361.1504T12.71 361.150360597183 361.148576292577 361.151765896567 12.7126833333333 12.5609255998982 12.7819929441043 599 383 0 0 0 100 0 10329.627753304 Inf 0 0 0 0 1.57578703024278 0.0794929756744965 1 10329.627753304 16277.2934408923 1.57578703024278 10329.627753304 821.132847719996 0.0794929756744965 0.0504465223719027 361.150360597183 5.5 361.152 AC1L5V5Y NA NA NA NA +M362T509 M362.0207T8.49 362.020688290141 362.019029721413 362.021854287444 8.48725 8.2994 8.93225 605 446 0 0 0 100 0 4429.10352422907 Inf 1 0 1 1 0.193749844866498 0.0550587550849326 1 4185.72448529109 810.983469679049 0.193749844866498 4426.05009264533 243.692808044603 0.0550587550849326 0.284174447328567 362.020688290141 0 0 NA NA NA NA NA +M363T508 M363.0288T8.47 363.028794380988 363.027300978952 363.029660940957 8.46876666666667 8.36781666666667 8.53876666666667 443 443 0 0 0 100 0 21700.4251101322 Inf 1 0 1 1 0.384642253905242 0.0499096323517926 1 21412.6190640225 8236.19805879998 0.384642253905242 21707.7462102173 1083.42563253796 0.0499096323517926 0.129755979342009 363.028794380988 0 0 NA NA NA NA NA +M363T911 M363.0755T15.18 363.075529131205 363.072671334579 363.076705693573 15.17555 15.1087227088414 15.4832833333333 426 415 0 0 0 100 0 7655.60352422907 Inf 0 1 0 0 0.878287114212593 0.0633463904484197 1 7801.19225790544 6851.68663561339 0.878287114212593 7651.72187748739 484.708961654031 0.0633463904484197 0.0721249229589476 363.075529131205 0 363.076 tetraacetylthioglucose NA NA NA NA +M363T727 M363.1297T12.11 363.129668331092 363.127693573985 363.131633266123 12.114225 11.8224166666667 12.3724333333333 686 374 0 1 2 98 0 4169.43832599119 Inf 0 0 0 0 1.00167368229904 0.189035274094253 1 4169.43832599119 4176.41664111434 1.00167368229904 4169.43832599119 788.170916772827 0.189035274094253 0.188719417745288 363.129668331092 0 363.130 Harpagide NA NA NA NA +M364T508 M364.0307T8.47 364.03074950059 364.028499920123 364.031581640217 8.46903333333333 8.36643333333333 8.70876666666667 451 437 0 0 0 100 0 5502.30396475771 Inf 1 0 1 1 0.407491572227626 0.0604438113558162 1 5425.81130799501 2210.97238050532 0.407491572227626 5499.82394390729 332.430320955733 0.0604438113558162 0.148331439164224 364.03074950059 2.7 364.030 Bal-ari8 NA NA NA NA +M365T1239 M365.1426T20.65 365.142558669168 365.138611186146 365.144193175565 20.6471333333333 20.4436833333333 20.8416333333333 417 412 0 0 0 100 0 2459.15859030837 Inf 0 0 1 0 0.862021828927793 0.105416072032161 1 2578.61080302275 2222.81880051463 0.862021828927793 2464.60470889159 259.808947523319 0.105416072032161 0.122289330147568 365.142558669168 5.5 365.141 XG-696 NA NA NA NA +M366T1187 M366.1016T19.78 366.101602541317 366.098794939813 366.103152437808 19.7803083333333 19.6594560421747 20.0181833333333 514 412 0 0 0 100 0 2600.69383259912 Inf 0 0 0 0 1.03641813564179 0.134810406852718 1 2600.69383259912 2695.40625335747 1.03641813564179 2600.69383259912 350.600593672041 0.134810406852718 0.13007337696695 366.101602541317 0 366.10 "Ciprofloxacin hydrochloride" NA NA NA NA +M367T848 M366.9799T14.13 366.97993680345 366.977585170336 366.981172074929 14.1328333333333 13.9272166666667 14.2351333333333 333 328 0 1 2 98 0 9160.52422907489 Inf 0 0 0 0 1.20688573765084 0.181229921833529 1 9160.52422907489 11055.7060414755 1.20688573765084 9160.52422907489 1660.16108998939 0.181229921833529 0.150163280731352 366.97993680345 0 0 NA NA NA NA NA +M367T806 M367.0129T13.43 367.012913887486 367.010645887714 367.014345940226 13.43125 13.2394166666667 13.55035 239 236 0 3 6 94 0 2171.01321585903 Inf 0 0 0 0 2.12323780400404 0.293382977341365 1 2171.01321585903 4609.57733290427 2.12323780400404 2171.01321585903 636.938321116175 0.293382977341365 0.138177163569761 367.012913887486 0 0 NA NA NA NA NA +M367T61 M367.0275T1.01 367.027514434362 367.025294861786 367.029803952204 1.01124166666667 0.891466666666667 1.1642 440 394 0 0 0 100 0 2217.51762114537 Inf 1 1 1 1 0.730736245081344 0.0934113740833923 1 2063.7516211655 1508.05811043101 0.730736245081344 2219.59389675507 207.335315803002 0.0934113740833923 0.127831860965093 367.027514434362 0 367.028 "2,4,5-T PGBEE" NA NA NA NA +M367T660 M367.1034T11 367.103443633547 367.100221628779 367.105953065549 11.0001166666667 10.88245 11.2246 319 313 0 0 0 100 0 29117.1453744493 Inf 0 0 0 0 3.42337679715574 0.0747163482476964 1 29117.1453744493 99678.9598743005 3.42337679715574 29117.1453744493 2175.52677377616 0.0747163482476964 0.0218253358233231 367.103443633547 2.7 367.104 "3-O-Feruloylquinic acid" NA NA NA NA +M369T852 M369.0285T14.2 369.028547024861 369.026251033 369.03043715225 14.2003166666667 14.0638833333333 14.4056833333333 390 383 0 0 0 100 0 74594.859030837 Inf 0 0 0 0 1.4124944999286 0.040580353033977 1 74594.859030837 105364.828104006 1.4124944999286 74594.859030837 3027.08571399112 0.040580353033977 0.0287295653441683 369.028547024861 0 369.029 "(-)-epicatechin sulfate" NA NA NA NA +M369T828 M369.0286T13.81 369.028577557599 369.026486809125 369.029364158256 13.8081416666667 13.7714 14.0134833333333 288 250 0 1 2 98 0 13787.2422907489 Inf 0 0 0 0 1.83952962336543 0.176878484633263 1 13787.2422907489 25362.0406183493 1.83952962336543 13787.2422907489 2438.66652365931 0.176878484633263 0.096154192020927 369.028577557599 0 369.029 "(-)-epicatechin sulfate" NA NA NA NA +M369T1289 M369.174T21.49 369.173998115449 369.171513987425 369.175979805177 21.4891333333333 21.4044727088414 21.7110166666667 411 403 0 0 0 100 0 8617.50881057269 Inf 0 0 0 0 1.57982679946061 0.134769131395738 1 8617.50881057269 13614.1713635307 1.57982679946061 8617.50881057269 1161.374177196 0.134769131395738 0.0853062699289258 369.173998115449 0 369.174 LORCAINIDE NA NA NA NA +M370T852 M370.0318T14.2 370.031839281513 370.029420187366 370.036660449416 14.2 14.1499833333333 14.5081 333 322 0 0 0 100 0 12682.3524229075 Inf 0 0 0 0 1.40786842465177 0.0643933377726893 1 12682.3524229075 17855.0835265173 1.40786842465177 12682.3524229075 816.659003320566 0.0643933377726893 0.0457381788277672 370.031839281513 0 0 NA NA NA NA NA +M370T860 M370.0966T14.34 370.096584617636 370.092546622716 370.098632916349 14.3381583333333 14.1845666666667 14.4925333333333 380 378 0 1 2 98 0 5585.36784140969 Inf 0 0 0 0 1.36162152077325 0.184752850446091 1 5585.36784140969 7605.15705429827 1.36162152077325 5585.36784140969 1031.91262949037 0.184752850446091 0.135685906566145 370.096584617636 0 370.097 Camazepam NA NA NA NA +M371T868_1 M371.0441T14.47_1 371.044116312577 371.041925201078 371.045211914459 14.47335 14.4215 14.60965 253 242 0 1 2 98 0 4661.32158590308 Inf 0 0 0 0 3.60432441411605 0.192912802726414 1 4661.32158590308 16800.9151941166 3.60432441411605 4661.32158590308 899.228611545697 0.192912802726414 0.0535225969035657 371.044116312577 0 371.044 carboplatin NA NA NA NA +M371T672 M371.0984T11.21 371.098359439416 371.093465890797 371.099806111414 11.2065333333333 11.0192666666667 11.3431166666667 513 340 0 1 2 98 0 11553.2422907489 Inf 0 0 0 0 1.62885061183495 0.173774060848725 1 11553.2422907489 18818.5057739637 1.62885061183495 11553.2422907489 2007.65382883266 0.173774060848725 0.106685081852266 371.098359439416 2.7 371.099 NA NA NA NA NA +M372T882 M372.1122T14.7 372.112196487049 372.10970536269 372.113504047535 14.6965 14.5089 14.93495 389 379 0 0 0 100 0 13366.2026431718 Inf 0 0 0 0 1.51284120479907 0.0839162152835302 1 13366.2026431718 20220.9421102845 1.51284120479907 13366.2026431718 1121.6411385277 0.0839162152835302 0.0554692819162576 372.112196487049 5.4 372.114 CHEMBL2018064 NA NA NA NA +M375T909 M375.0214T15.14 375.021405576474 375.018963105308 375.023176551825 15.1423083333333 14.7816666666667 15.4836333333333 510 402 0 0 0 100 0 4322.99559471366 Inf 1 1 1 1 0.77132074782912 0.0589951185726029 1 4321.20375371179 3333.03411083498 0.77132074782912 4315.70439300263 254.605492389493 0.0589951185726029 0.0764858442336013 375.021405576474 0 375.021 UNII-V5JEX3KGDA NA NA NA NA +M377T674 M377.1453T11.23 377.145310907091 377.142771661484 377.146885619126 11.2258333333333 10.9171 11.3788166666667 494 413 0 0 0 100 0 6549.83920704846 Inf 0 0 0 0 1.0344071436668 0.0877238060314919 1 6549.83920704846 6775.20046563983 1.0344071436668 6549.83920704846 574.57682413658 0.0877238060314919 0.084805878003245 377.145310907091 5.3 377.147 "reduced riboflavin" NA NA NA NA +M377T804 M377.1817T13.4 377.181668808707 377.179597392522 377.182540769157 13.3957333333333 13.24235 13.4129166666667 370 369 0 1 2 98 0 7352.48237885463 Inf 0 0 0 0 0.983837137226223 0.193313662658042 1 7352.48237885463 7233.64521511858 0.983837137226223 7352.48237885463 1421.3352982851 0.193313662658042 0.196489495408823 377.181668808707 0 0 NA NA NA NA NA +M379T30 M378.9172T0.5 378.917199552759 378.915475751931 378.918607029596 0.496866666666667 0.411711675301881 0.651983333333333 377 376 0 0 0 100 0 52242.6057268722 Inf 0 0 0 0 0.554613304007578 0.0322453342570774 1 52242.6057268722 28974.4441721458 0.554613304007578 52242.6057268722 1684.5802841237 0.0322453342570774 0.0581402105288062 378.917199552759 0 0 NA NA NA NA NA +M379T746 M379.0341T12.44 379.034074513254 379.031858063299 379.035766619957 12.4373916666667 12.3021333333333 12.5266922665649 436 412 0 0 0 100 0 70438.986784141 Inf 0 0 0 0 1.50628987578248 0.0513397099167443 1 70438.986784141 106101.532653327 1.50628987578248 70438.986784141 3616.31714832718 0.0513397099167443 0.034083552403932 379.034074513254 0 0 NA NA NA NA NA +M379T755 M379.0341T12.59 379.034058041732 379.032153852841 379.035431128355 12.59165 12.5403 12.83035 351 347 0 0 0 100 0 25199.0572687225 Inf 0 0 0 0 1.91062833102383 0.0588853164626674 1 25199.0572687225 48146.0327327132 1.91062833102383 25199.0572687225 1483.8544618296 0.0588853164626674 0.0308198698336652 379.034058041732 0 0 NA NA NA NA NA +M379T427 M379.0911T7.12 379.091106197403 379.089583341717 379.093060952092 7.1173 6.98220604217474 7.3403 458 420 0 0 0 100 0 2640.3436123348 Inf 1 1 1 1 0.532716475808623 0.0797838495562245 1 2492.86715926464 1327.99140774251 0.532716475808623 2632.01435203087 209.992237092255 0.0797838495562245 0.14976794069513 379.091106197403 0 0 NA NA NA NA NA +M379T737 M379.161T12.28 379.160995955856 379.158836678489 379.162373574347 12.2813333333333 12.1992783419685 12.49105 417 411 0 0 0 100 0 34887.0792951542 Inf 0 0 0 0 0.972029492277974 0.0728897581398365 1 34887.0792951542 33911.2699743301 0.972029492277974 34887.0792951542 2542.91077202909 0.0728897581398365 0.0749871878568393 379.160995955856 0 379.161 "Prenyl arabinosyl-(1->6)-glucoside" NA NA NA NA +M380T745 M380.0373T12.42 380.037317233668 380.034938920271 380.038556634987 12.4224166666667 12.3021333333333 12.5259833333333 366 345 0 0 0 100 0 10810.1740088106 Inf 0 0 0 0 1.51218678983066 0.0688074717567954 1 10810.1740088106 16347.0023318941 1.51218678983066 10810.1740088106 743.820742797277 0.0688074717567954 0.0455019659075985 380.037317233668 2.6 380.038 UNII-XX90DN99PA NA NA NA NA +M381T1198 M381.0286T19.97 381.028590251656 381.025998236845 381.030439063459 19.9669333333333 19.8966666666667 20.37745 389 383 0 0 0 100 0 4639.12775330396 Inf 0 0 0 0 2.16417932032759 0.10370675974743 1 4639.12775330396 10039.9043480582 2.16417932032759 4639.12775330396 481.108907349528 0.10370675974743 0.0479196704142483 381.028590251656 0 381.029 "hesperetin 3'-O-sulfate" NA NA NA NA +M383T874 M383.0442T14.56 383.044185446356 383.041694323846 383.045511188139 14.56095 14.5263666666667 14.6296166666667 385 385 0 0 0 100 0 90462.3348017621 Inf 0 0 0 0 1.44466301161682 0.0579080102223389 1 90462.3348017621 130687.589032603 1.44466301161682 90462.3348017621 5238.49380843709 0.0579080102223389 0.040084095568786 383.044185446356 2.6 383.045 NA NA NA NA NA +M383T886 M383.0442T14.76 383.044225134293 383.041867973439 383.045975017885 14.7647 14.7152429441043 14.8347 324 324 0 0 0 100 0 16539.8017621145 Inf 0 0 0 0 1.62514263992266 0.0764991709528806 1 16539.8017621145 26879.5370994803 1.62514263992266 16539.8017621145 1265.28112252676 0.0764991709528806 0.0470722809639166 383.044225134293 2.6 383.045 NA NA NA NA NA +M383T898 M383.0442T14.97 383.044205093688 383.041770429856 383.045122174282 14.9712666666667 14.9356666666667 15.0391666666667 256 256 0 2 4 96 0 11192.9185022026 Inf 0 0 0 0 1.96079563411928 0.224810318401164 1 11192.9185022026 21947.0257321719 1.96079563411928 11192.9185022026 2516.28357231846 0.224810318401164 0.114652600449175 383.044205093688 2.6 383.045 NA NA NA NA NA +M383T648 M383.0983T10.8 383.098341928706 383.096264719793 383.09938762279 10.7957083333333 10.7290393755081 10.8988833333333 384 383 0 0 0 100 0 419227.775330396 Inf 1 0 1 0 1.13839166313935 0.0294868674523283 1 431324.727669206 491016.474084473 1.13839166313935 419280.412481299 12363.2659481936 0.0294868674523283 0.0259022166158633 383.098341928706 2.6 383.099 AC1O57U4 NA NA NA NA +M383T1089 M383.1533T18.15 383.153294879543 383.151008783433 383.154667454238 18.1544166666667 18.0854227088414 18.2554 437 437 0 0 0 100 0 43856.3964757709 Inf 0 0 0 0 1.71773225559647 0.095205144236636 1 43856.3964757709 75333.5468406591 1.71773225559647 43856.3964757709 4175.35455217486 0.095205144236636 0.0554249033436103 383.153294879543 0 383.153 "16alpha-hydroxy-DHEA 3-sulfate" NA NA NA NA +M383T1039 M383.1533T17.31 383.153279015247 383.151020484395 383.155055917819 17.31405 17.2594 17.4864833333333 409 403 0 0 0 100 0 6753.80616740088 Inf 0 0 0 0 1.47024819021153 0.141160137489174 1 6753.80616740088 9929.77129466064 1.47024819021153 6753.80616740088 953.368207165542 0.141160137489174 0.0960110942009489 383.153279015247 0 383.153 "16alpha-hydroxy-DHEA 3-sulfate" NA NA NA NA +M384T874 M384.0475T14.56 384.047495618702 384.045258276596 384.049040816279 14.5609 14.4215 14.6458 344 330 0 0 0 100 0 16421.7511013216 Inf 0 0 0 0 1.45295475260395 0.0731759141487761 1 16421.7511013216 23860.0613087443 1.45295475260395 16421.7511013216 1201.67664876288 0.0731759141487761 0.050363518903553 384.047495618702 0 384.047 beta-CIT NA NA NA NA +M384T648 M384.1018T10.8 384.101780273921 384.099703246468 384.102980556388 10.795725 10.7461262774377 10.8817666666667 336 335 0 0 0 100 0 77544.2995594714 Inf 1 0 1 0 1.1618451733093 0.0365020874493229 1 79308.7226424237 92144.4566034258 1.1618451733093 77571.7844398584 2831.53205922373 0.0365020874493229 0.0314173422482391 384.101780273921 2.6 384.101 "Indomethacin ethyl ester" NA NA NA NA +M384T1089 M384.1566T18.15 384.156579402129 384.154321656361 384.158244656391 18.1540916666667 18.1177166666667 18.40735 388 387 0 0 0 100 0 9486.73788546255 Inf 0 0 0 0 1.72533778190284 0.0973889563479761 1 9486.73788546256 16367.8273007976 1.72533778190284 9486.73788546255 923.903501812004 0.0973889563479761 0.0564463129304267 384.156579402129 2.6 384.158 SCHEMBL312818 NA NA NA NA +M385T648 M385.1038T10.8 385.10380810017 385.101368290336 385.104950046458 10.795525 10.7458255998982 10.9336833333333 286 285 0 1 2 98 0 14151.8744493392 Inf 1 0 1 0 1.22478441832464 0.152441411501944 1 14061.803993689 17222.6784250054 1.22478441832464 14149.7196758374 2157.00323974147 0.152441411501944 0.124463872352708 385.10380810017 5.2 385.102 Ftc-092 NA NA NA NA +M385T962 M385.1689T16.03 385.168947803844 385.166843771633 385.170263391464 16.0317333333333 15.9640893755081 16.0994666666667 420 420 0 0 0 100 0 40051.3942731278 Inf 0 0 0 0 1.37174036030736 0.0767498180005724 1 40051.3942731278 54940.1140110324 1.37174036030736 40051.3942731277 3073.93722113172 0.0767498180005724 0.0559506887902426 385.168947803844 0 385.169 A-Triols NA NA NA NA +M385T1147 M385.1689T19.11 385.168911055987 385.166667442795 385.171099338581 19.1097333333333 19.0585333333333 19.1978333333333 397 397 0 0 0 100 0 3614.79735682819 Inf 0 0 0 0 1.23601481786987 0.118428796856125 1 3614.79735682819 4467.94309663649 1.23601481786987 3614.79735682819 428.096101847864 0.118428796856125 0.0958150300011965 385.168911055987 0 385.169 A-Triols NA NA NA NA +M386T962 M386.1722T16.03 386.172236156308 386.168953136624 386.173481446265 16.0317916666667 15.9970116753019 16.1518166666667 356 354 0 0 0 100 0 8524.59030837004 Inf 0 0 0 0 1.40903175129427 0.105091594195517 1 8524.59030837005 12011.4184112688 1.40903175129427 8524.59030837004 895.86278537026 0.105091594195517 0.0745842626321122 386.172236156308 0 386.172 "Desisopropyl Disopyramide Oxalate" NA NA NA NA +M387T38 M387.1144T0.63 387.114415320301 387.113561719284 387.115433759415 0.6337 0.548578341968547 0.652066666666667 338 338 0 2 4 96 0 6379.97136563877 Inf 0 1 0 0 0.960046467138781 0.237539958749252 1 6110.33395671773 5866.20452818499 0.960046467138781 6320.02321834353 1501.25805457964 0.237539958749252 0.247425480828226 387.114415320301 0 0 NA NA NA NA NA +M387T839 M387.166T13.98 387.166041403917 387.163686802001 387.166968925866 13.9789333333333 13.9099283419685 14.0318666666667 418 418 0 0 0 100 0 19919.7709251101 Inf 0 0 0 0 0.989461961879144 0.066796281080072 1 19919.7709251101 19709.8556197426 0.989461961879144 19919.7709251101 1330.5666177643 0.066796281080072 0.0675076795809465 387.166041403917 0 387.166 SCHEMBL4835702 NA NA NA NA +M387T765 M387.2023T12.75 387.202348253091 387.20049687465 387.20413423727 12.7487833333333 12.6953450086352 12.9015333333333 431 380 0 0 0 100 0 4821.61894273128 Inf 0 0 0 0 1.24992924676311 0.0986793729188622 1 4821.61894273128 6026.68253326683 1.24992924676311 4821.61894273128 475.79433372243 0.0986793729188622 0.0789479669944585 387.202348253091 5.2 387.204 Ilomastat NA NA NA NA +M389T1029 M389.0912T17.15 389.091155285216 389.088002502858 389.092300755008 17.1458833333333 17.0760893755081 17.4668166666667 447 437 0 0 0 100 0 9550.89427312775 Inf 0 0 0 0 1.23402354115562 0.167244282951395 1 9550.89427312775 11786.028372128 1.23402354115562 9550.89427312775 1597.33246425383 0.167244282951395 0.135527627612984 389.091155285216 0 0 NA NA NA NA NA +M389T878 M389.1816T14.63 389.181621424816 389.17900223011 389.183271903119 14.6287833333333 14.5600116753019 14.7325333333333 343 339 0 0 0 100 0 16572.872246696 Inf 0 0 0 0 1.27312370310667 0.0629973244906049 1 16572.872246696 21099.3164858275 1.27312370310667 16572.872246696 1044.04661066645 0.0629973244906049 0.0494824849595362 389.181621424816 0 0 NA NA NA NA NA +M389T843 M389.1815T14.05 389.181546563072 389.179530242674 389.182927226123 14.0474166666667 13.9783616753019 14.2545333333333 483 350 0 2 4 96 0 4647.92511013216 Inf 0 0 0 0 1.19844384039386 0.233682717171589 1 4647.92511013216 5570.27721884984 1.19844384039386 4647.92511013216 1086.13976894574 0.233682717171589 0.19498845861212 389.181546563072 0 0 NA NA NA NA NA +M392T907 M392.0479T15.12 392.047932967125 392.043168592895 392.049548948084 15.1249333333333 14.7486333333333 15.5002166666667 437 374 0 0 0 100 0 4491.41629955947 Inf 0 0 0 1 0.973170809244441 0.106786954995277 1 4661.61291398799 4536.54561189003 0.973170809244441 4489.7298881377 479.444583505512 0.106786954995277 0.109730947518027 392.047932967125 5.1 392.046 WR99210 NA NA NA NA +M397T914 M397.0033T15.23 397.003302085799 397.001004771898 397.004227694542 15.2266833333333 14.7487833333333 15.4835833333333 659 446 0 0 0 100 0 11504.2665198238 Inf 1 1 1 1 0.238499988436837 0.0436038640716975 1 11012.2152408079 2626.41320759665 0.238499988436837 11510.5356135432 501.90383028537 0.0436038640716975 0.182825434741039 397.003302085799 0 0 NA NA NA NA NA +M397T661 M397.114T11.02 397.114012649568 397.112025894068 397.116317810548 11.0177 10.9514727088414 11.1718333333333 358 357 0 0 0 100 0 48974.8281938326 Inf 0 0 0 0 1.3896392867095 0.0638153196731074 1 48974.8281938326 68057.3453179978 1.3896392867095 48974.8281938326 3125.34431712494 0.0638153196731074 0.0459222190128307 397.114012649568 0 397.114 85209-81-0 NA NA NA NA +M397T779 M397.1503T12.99 397.150323662708 397.148238161155 397.151407799568 12.98655 12.84935 13.0381333333333 148 147 0 0 0 100 0 17418.3061674009 Inf 0 0 0 0 6.07944869425507 0.0832562799743183 1 17418.3061674009 105893.69868554 6.07944869425507 17418.3061674009 1450.18337495152 0.0832562799743183 0.0136947088726965 397.150323662708 5.0 397.152 Camostat NA NA NA NA +M399T645 M399.166T10.74 399.166038558866 399.164021603876 399.167356453695 10.7448166666667 10.6777060421747 10.8808166666667 399 398 0 0 0 100 0 9505.70044052864 Inf 0 0 0 0 1.40191614925043 0.102702902030034 1 9505.70044052864 13326.194957514 1.40191614925043 9505.70044052863 976.263021070466 0.102702902030034 0.0732589478229115 399.166038558866 0 0 NA NA NA NA NA +M401T746 M401.016T12.44 401.016015183329 401.013541385568 401.017725215897 12.4388666666667 12.3021333333333 12.525 343 326 0 0 0 100 0 2574.1563876652 Inf 1 0 0 1 1.01257855111047 0.123004719434464 1 2291.06908831733 2319.88741794235 1.01257855111047 2577.52646158663 317.047919242369 0.123004719434464 0.12147671832429 401.016015183329 0 401.016 deoxy-TDP NA NA NA NA +M403T777 M403.067T12.95 403.066987004808 403.065514965171 403.068601315348 12.9523 12.8834283419685 13.0373950086352 217 216 0 3 6 94 0 25558.2907488987 Inf 0 0 0 0 2.54850633977961 0.262161312845106 1 25558.2907488987 65135.4660074989 2.54850633977961 25558.2907488987 6700.39505680821 0.262161312845106 0.10286861317668 403.066987004808 0 403.067 "isourolithin A 3-O-glucuronide" NA NA NA NA +M404T741 M403.9506T12.35 403.950635071654 403.948224139538 403.952607344825 12.3539666666667 12.2508 12.59335 334 322 0 0 0 100 0 3111.17400881057 Inf 0 0 0 0 0.902003308499683 0.161447640720925 1 3111.17400881057 2806.28924926536 0.902003308499683 3111.17400881057 502.291703594728 0.161447640720925 0.178987858691409 403.950635071654 0 0 NA NA NA NA NA +M405T648 M405.0803T10.8 405.080346603562 405.078506020605 405.082072301781 10.79685 10.7440333333333 11.0879833333333 296 289 0 2 4 96 0 2173.57488986784 Inf 0 0 0 0 0.912250960054859 0.238152216968891 1 2173.57488986784 1982.84578003307 0.912250960054859 2173.57488986784 517.641678769939 0.238152216968891 0.26105997954178 405.080346603562 0 405.080 SK&F-95601 NA NA NA NA +M405T793 M405.1766T13.21 405.176557794298 405.174734977671 405.177613702355 13.2089333333333 13.1400283419685 13.22785 443 443 0 0 0 100 0 191672.660792952 Inf 0 0 0 0 0.743041630478332 0.0551901341079205 1 191672.660792952 142420.766393715 0.743041630478332 191672.660792952 10578.439853985 0.0551901341079205 0.0742759649582379 405.176557794298 4.9 405.175 "Ocfentanil HCl" NA NA NA NA +M405T805 M405.1766T13.41 405.176594602836 405.174610377809 405.177686864843 13.4148 13.3449 13.5687666666667 370 369 0 2 4 96 0 14152.8480176211 Inf 0 0 1 0 0.989135586436278 0.264117613099039 1 15430.4787818776 15262.8356789051 0.989135586436278 14154.9716752814 3738.57733235983 0.264117613099039 0.267018613748009 405.176594602836 4.9 405.175 "Ocfentanil HCl" NA NA NA NA +M406T793 M406.18T13.21 406.179999399163 406.178148113789 406.180937840337 13.20895 13.1400283419685 13.22785 413 413 0 1 2 98 0 37501.2511013216 Inf 0 1 0 0 0.821214354017499 0.172605285350701 1 40370.1730619396 33152.5655926354 0.821214354017499 37537.7765348065 6479.21863022112 0.172605285350701 0.2101829863376 406.179999399163 0 406.18 UNII-N4JMG9AVTJ NA NA NA NA +M408T509 M408.0262T8.49 408.02617289216 408.023841737279 408.029585465442 8.487325 8.3165 8.7945 588 425 0 3 6 94 0 1445.22907488987 Inf 1 1 1 1 0.357217537844897 0.297538551741122 1 1378.9739133415 492.593666076193 0.357217537844897 1436.88787651153 427.529537791615 0.297538551741122 0.83293377345407 408.02617289216 0 0 NA NA NA NA NA +M410T427 M410.0207T7.12 410.020731220487 410.017461427015 410.021890916902 7.11789125002058 6.98066666666667 7.34093333333333 484 429 0 0 0 100 0 2472.66299559471 Inf 1 0 1 1 0.422030871583163 0.108049243155329 1 2447.83769279432 1033.06307498411 0.422030871583163 2462.91040133061 266.11560482316 0.108049243155329 0.256022131153591 410.020731220487 0 0 NA NA NA NA NA +M411T807 M411.1295T13.45 411.129498071153 411.125928679741 411.131018420101 13.4486 13.1235833333333 13.5356666666667 144 140 0 0 0 100 0 9044.92290748899 Inf 0 0 0 0 6.68049651382799 0.089379389413418 1 9044.92290748899 60424.5759513231 6.68049651382799 9044.92290748898 808.429686762802 0.089379389413418 0.0133791536644636 411.129498071153 0 0 NA NA NA NA NA +M411T827 M411.2024T13.79 411.202414945934 411.200050186679 411.20356320484 13.7905333333333 13.4817833333333 13.9447 383 366 0 3 6 94 0 6770.55726872247 Inf 0 0 0 0 1.22775070390839 0.273392754476479 1 6770.55726872247 8312.55645252605 1.22775070390839 6770.55726872247 1851.02130103678 0.273392754476479 0.222677741992872 411.202414945934 4.9 411.204 "DRAQ5 dye" NA NA NA NA +M413T427 M413.0289T7.12 413.028913128338 413.026603393995 413.030794304295 7.11580833333333 6.98066666666667 7.27145 416 386 0 1 2 98 0 1439.5859030837 Inf 1 0 1 0 0.61611088468047 0.181166135292566 1 1416.4364722245 872.681927995923 0.61611088468047 1429.84117533283 259.03879981723 0.181166135292566 0.294047938118352 413.028913128338 0 413.03 CHLORIMURON-ETHYL NA NA NA NA +M413T1140 M413.2001T19.01 413.200137193905 413.197633963704 413.201803494194 19.0083 18.88535 19.2837166666667 426 407 0 1 2 98 0 3042.5 Inf 0 0 0 0 1.07085253148371 0.200666529089543 1 3042.5 3258.0688270392 1.07085253148371 3042.5 610.527914754935 0.200666529089543 0.187389508069342 413.200137193905 0 413.200 Of-2440 NA NA NA NA +M413T1206 M413.2002T20.1 413.200209243 413.197442760143 413.202287438914 20.102225 19.9814 20.30985 422 416 0 0 0 100 0 11699.7973568282 Inf 0 0 0 0 1.57318548016486 0.122815127188217 1 11699.7973568282 18405.9513226333 1.57318548016486 11699.7973568282 1436.91210045522 0.122815127188217 0.0780677985760118 413.200209243 0 413.200 Of-2440 NA NA NA NA +M414T1206 M414.2035T20.1 414.203479641464 414.199946377462 414.206305210247 20.1028 20.0337833333333 20.3758 344 340 0 1 2 98 0 2818.8127753304 Inf 0 0 0 0 1.57571805753692 0.17917108815765 1 2818.8127753304 4441.65419090386 1.57571805753692 2818.8127753304 505.049752268631 0.17917108815765 0.113707580680849 414.203479641464 0 0 NA NA NA NA NA +M415T894 M415.1973T14.9 415.197285083647 415.194642681331 415.198355914014 14.9028333333333 14.833 15.0758166666667 413 344 0 1 2 98 0 3200.36123348018 Inf 0 0 0 0 1.22544789090408 0.183967032172411 1 3200.36123348018 3921.87592369947 1.22544789090408 3200.36123348018 588.760958002984 0.183967032172411 0.15012228062728 415.197285083647 0 0 NA NA NA NA NA +M420T910_2 M420.0792T15.16_2 420.079175771332 420.076613210776 420.080425675319 15.1596333333333 14.7661333333333 15.519 569 404 0 0 0 100 0 2869.75110132159 Inf 0 0 1 1 0.560697826035106 0.102090477097149 1 2762.06226619825 1548.68230803096 0.560697826035106 2870.06527636425 293.006333363988 0.102090477097149 0.182077533310709 420.079175771332 0 420.079 Piragliatin NA NA NA NA +M423T763 M423.024T12.71 423.023959960311 423.021292573462 423.026049875065 12.71275 12.4394666666667 13.004 321 294 0 2 4 96 0 2041.83259911894 Inf 0 0 0 0 2.46444733839711 0.25425515194643 1 2041.83259911894 5031.98891435112 2.46444733839711 2041.83259911894 519.146457738161 0.25425515194643 0.103169237169336 423.023959960311 0 0 NA NA NA NA NA +M424T817 M424.004T13.62 424.004038357141 424.001909119148 424.007124476437 13.61795 13.3119166666667 13.9122166666667 446 412 0 0 0 100 0 5840.60572687225 Inf 1 1 1 1 0.712726927198858 0.0529549711565901 1 5438.91759365003 3876.46302380999 0.712726927198858 5842.13747296993 309.370221373957 0.0529549711565901 0.074299102693808 424.004038357141 0 0 NA NA NA NA NA +M425T817 M425.0114T13.62 425.011405067831 425.009350404718 425.014395799322 13.6200083333333 13.3290333333333 13.8592666666667 470 427 0 0 0 100 0 9435.25550660793 Inf 1 1 0 0 0.767859757990304 0.0422663653247478 1 9439.93566039699 7248.54671163648 0.767859757990304 9432.20768923083 398.665136011926 0.0422663653247478 0.0550443813273537 425.011405067831 0 0 NA NA NA NA NA +M425T1235 M425.1638T20.58 425.16381959954 425.161174397801 425.165997705159 20.5824333333333 20.4806560421747 20.822 423 410 0 2 4 96 0 1831.14317180617 Inf 0 1 0 0 0.777442176279823 0.265419689715771 1 1939.19415958082 1507.61132765364 0.777442176279823 1835.29500712794 487.123431328803 0.265419689715771 0.34140119717436 425.16381959954 0 425.164 "Corticosterone sulfate" NA NA NA NA +M427T842 M427.161T14.03 427.160952490779 427.158447365144 427.162204096906 14.0287833333333 13.9441450086352 14.2030833333333 405 350 0 1 2 98 0 3032.01101321586 Inf 0 0 0 0 1.29372160336221 0.174237258641244 1 3032.01101321586 3922.57814942951 1.29372160336221 3032.01101321586 528.289287112791 0.174237258641244 0.134679098028837 427.160952490779 0 427.161 rosavin NA NA NA NA +M427T1282 M427.1795T21.37 427.179510076257 427.177143276417 427.18101374127 21.368725 21.2676560421747 21.5733666666667 448 439 0 0 0 100 0 2935.62775330396 Inf 0 0 0 0 0.727394416685096 0.179027399040947 1 2935.62775330396 2135.35923721912 0.727394416685096 2935.62775330396 525.557801226429 0.179027399040947 0.246121491909185 427.179510076257 0 0 NA NA NA NA NA +M427T896 M427.1973T14.94 427.197332657971 427.194591658327 427.19846442748 14.936775 14.8679450086352 14.9560166666667 380 380 0 3 6 94 0 4379.34140969163 Inf 0 0 0 0 0.99395230998649 0.283893893614274 1 4379.34140969163 4352.85651038249 0.99395230998649 4379.34140969163 1243.26828426358 0.283893893614274 0.285621242349276 427.197332657971 4.7 427.199 "Bendazac L-lysine" NA NA NA NA +M431T843 M431.1922T14.05 431.192246267031 431.189498529375 431.19337503019 14.0463166666667 13.9783616753019 14.23575 466 447 0 0 0 100 0 12268.6872246696 Inf 0 0 0 0 0.798553364613663 0.0665090880013119 1 12268.6872246696 9797.20146265258 0.798553364613663 12268.6872246696 815.979198286122 0.0665090880013119 0.0832869673443662 431.192246267031 4.6 431.194 CHEMBL3678098 NA NA NA NA +M431T797 M431.1922T13.28 431.192161487352 431.190225032223 431.193626701007 13.2769916666667 13.1255089332316 13.3958166666667 500 355 0 2 4 96 0 2896.35022026432 Inf 0 0 0 0 0.940145220835302 0.241200358601386 1 2896.35022026432 2722.98981744677 0.940145220835302 2896.35022026432 698.600711762956 0.241200358601386 0.256556490695218 431.192161487352 4.6 431.194 CHEMBL3678098 NA NA NA NA +M432T843 M432.1957T14.05 432.19565857652 432.193439993565 432.197222875029 14.0462166666667 13.9959666666667 14.21475 391 389 0 1 2 98 0 2701.98237885463 Inf 0 1 0 0 0.871682595455119 0.196502827341721 1 2888.02867843108 2517.44433416362 0.871682595455119 2707.48223545108 532.027914243619 0.196502827341721 0.225429334446128 432.19565857652 2.3 432.197 Penethamate NA NA NA NA +M433T850 M433.2079T14.17 433.207860636859 433.205328751062 433.209032884381 14.16735 14.0981450086352 14.27005 760 442 0 0 0 100 0 62993.4933920705 Inf 0 0 0 0 0.762392728141918 0.0886247533739118 1 62993.4933920705 48025.7812823705 0.762392728141918 62993.4933920705 5582.78281603339 0.0886247533739118 0.116245538687004 433.207860636859 0 0 NA NA NA NA NA +M433T792 M433.2077T13.21 433.207747756455 433.206042960906 433.210950111795 13.2078 13.0202950086352 13.2591 555 378 0 0 0 100 0 3853.5859030837 Inf 0 1 0 0 0.822794297609514 0.111554831914937 1 3940.67165802839 3242.36216897719 0.822794297609514 3855.8263016957 430.136054978858 0.111554831914937 0.135580463110938 433.207747756455 0 0 NA NA NA NA NA +M439T1185 M439.1068T19.74 439.106758924029 439.103431166187 439.109122609434 19.7444333333333 19.6423393755081 20.10185 558 401 0 0 0 100 0 3619.37665198238 Inf 0 0 0 0 1.22278136466845 0.103906297989531 1 3619.37665198238 4425.70632176014 1.22278136466845 3619.37665198238 376.076028937232 0.103906297989531 0.084975369262112 439.106758924029 0 0 NA NA NA NA NA +M439T824 M439.1609T13.74 439.160902661843 439.158657852395 439.162323469794 13.7382 13.6703950086352 13.7557166666667 426 426 0 0 0 100 0 75308.8502202643 Inf 0 0 0 0 0.788948820132783 0.0666483966532898 1 75308.8502202643 59414.828526834 0.788948820132783 75308.8502202643 5019.21412098337 0.0666483966532898 0.0844774653976574 439.160902661843 0 439.161 "gamma-CEHC glucuronide" NA NA NA NA +M443T961 M443.1558T16.01 443.155833192705 443.153503068154 443.156971316787 16.0146166666667 15.9640893755081 16.15345 385 377 0 2 4 96 0 67514.1696035242 Inf 0 0 0 0 1.11391627019488 0.218469714364291 1 67514.1696035242 75205.131990062 1.11391627019488 67514.1696035242 14749.8013488242 0.218469714364291 0.196127590744384 443.155833192705 0 443.156 NA NA NA NA NA +M445T821 M445.2078T13.69 445.207838958971 445.20569559555 445.210392451945 13.6872333333333 13.5515666666667 13.7051666666667 417 416 0 0 0 100 0 8946.98017621145 Inf 0 0 0 0 0.822805648088082 0.0790058109100014 1 8946.98017621145 7361.62582231888 0.822805648088082 8946.98017621145 706.863424017293 0.0790058109100014 0.0960200152898608 445.207838958971 4.5 445.210 CAY10603 NA NA NA NA +M447T818 M446.9938T13.64 446.993820534076 446.991684278353 446.994816098393 13.6367583333333 13.2948166666667 13.8932833333333 548 449 0 0 0 100 0 11815.1365638767 Inf 0 0 0 0 0.261171082617574 0.0942917995756089 1 11815.1365638767 3085.77200766215 0.261171082617574 11815.1365638767 1114.07048883951 0.0942917995756089 0.361034608543082 446.993820534076 2.2 446.995 "Alginic acid, potassium salt" NA NA NA NA +M448T818 M447.9968T13.64 447.996753319392 447.995132565138 447.999372364784 13.63715 13.2948166666667 13.945 599 433 0 0 0 100 0 2380.55726872247 Inf 0 0 0 0 0.334214330947421 0.114883509810402 1 2380.55726872247 795.6163548481 0.334214330947421 2380.55726872247 273.486774335502 0.114883509810402 0.343742021728194 447.996753319392 0 0 NA NA NA NA NA +M449T760 M449.2028T12.66 449.202787259993 449.200523797885 449.204602963845 12.6618701623788 12.6110227088414 12.8161833333333 379 362 0 0 0 100 0 9019.88325991189 Inf 0 0 0 0 1.21777643563256 0.0957364363613032 1 9019.88325991189 10984.2012860773 1.21777643563256 9019.88325991189 863.531479698939 0.0957364363613032 0.078615773437572 449.202787259993 2.2 449.204 YVAD-CHO NA NA NA NA +M453T842 M453.1765T14.03 453.176521233768 453.174041667886 453.179478684601 14.0302833333333 13.9612616753019 14.1839333333333 399 396 0 2 4 96 0 16482.2290748899 Inf 0 0 0 0 0.96275588486772 0.216081681260233 1 16482.2290748899 15868.3630375881 0.96275588486772 16482.2290748899 3561.50776941849 0.216081681260233 0.224440779492012 453.176521233768 0 453.177 "alpha-CEHC glucuronide" NA NA NA NA +M457T795 M457.1351T13.24 457.135125960586 457.132390747127 457.136583102726 13.2434166666667 13.1742450086352 13.26215 401 401 0 0 0 100 0 14274.3348017621 Inf 0 0 0 0 0.838080094954061 0.0801741609298313 1 14274.3348017621 11963.0358660668 0.838080094954061 14274.3348017621 1144.43281556277 0.0801741609298313 0.0956640796178628 457.135125960586 4.4 457.137 "2-Hydroxynevirapine glucuronide" NA NA NA NA +M459T793 M459.1507T13.21 459.15072522852 459.148800285374 459.152059026058 13.2092583333333 13.1400283419685 13.26065 442 442 0 0 0 100 0 47262.5308370044 Inf 0 0 0 0 0.751551094338094 0.0557029383253807 1 47262.5308370044 35520.2067717386 0.751551094338094 47262.5308370044 2632.66184031506 0.0557029383253807 0.0741173005335577 459.15072522852 2.2 459.150 "Clindamycin hydrochloride" NA NA NA NA +M460T793 M460.1541T13.21 460.15414204549 460.152405151426 460.155621626921 13.2092333333333 13.1400283419685 13.26065 421 421 0 0 0 100 0 10364.5 Inf 0 0 0 0 0.762545132628417 0.0764120281455074 1 10364.5 7903.39902712723 0.762545132628417 10364.5 791.972465714112 0.0764120281455074 0.100206564668668 460.15414204549 0 460.154 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione NA NA NA NA +M462T843 M462.1769T14.05 462.176888769009 462.173710517773 462.180053536446 14.0459166666667 13.8762666666667 14.1494616753019 385 382 0 0 0 100 0 9025.54405286344 Inf 0 0 0 0 1.30630527757998 0.109671666354431 1 9025.54405286344 11790.1158292861 1.30630527757998 9025.54405286343 989.846456032855 0.109671666354431 0.0839556176008146 462.176888769009 0 462.177 "Dihydronorcodeine 6-glucuronide" NA NA NA NA +M463T730 M463.0552T12.17 463.055180489896 463.052816242068 463.056853856803 12.1659 12.0630666666667 12.31935 393 387 0 0 0 100 0 50207.0176211454 Inf 0 0 0 0 1.51157060779383 0.0532014294195387 1 50207.0176211454 75891.4521411101 1.51157060779383 50207.0176211454 2671.0851043369 0.0532014294195387 0.0351961259005872 463.055180489896 0 0 NA NA NA NA NA +M464T730 M464.0584T12.17 464.058448117478 464.055637439306 464.060604887122 12.1658166666667 12.0630666666667 12.4892 338 321 0 2 4 96 0 9705.08149779736 Inf 0 0 0 0 1.53731389911845 0.230458934889256 1 9705.08149779736 14919.7566786412 1.53731389911845 9705.08149779736 2236.6227449958 0.230458934889256 0.149910135478128 464.058448117478 0 0 NA NA NA NA NA +M465T760 M465.1978T12.66 465.19776806802 465.19559406128 465.199541057656 12.66115 12.5067166666667 12.7818666666667 391 372 0 2 4 96 0 2577.52643171806 Inf 0 0 0 0 1.0747885882497 0.23908424875021 1 2577.52643171806 2770.29599472253 1.0747885882497 2577.52643171806 616.245970561123 0.23908424875021 0.222447699355983 465.19776806802 0 465.20 98833-79-5 NA NA NA NA +M465T948 M465.2492T15.81 465.249216356154 465.246688563777 465.250513604907 15.8081916666667 15.7585255998982 15.8261833333333 388 388 0 2 4 96 0 159204.59030837 Inf 0 0 0 0 1.07499338052183 0.236417437104399 1 159204.59030837 171143.880730187 1.07499338052183 159204.59030837 37638.7412159607 0.236417437104399 0.219924551525738 465.249216356154 2.1 465.250 "Stanolone glucuronate" NA NA NA NA +M470T818 M470.0697T13.64 470.069732743938 470.066384837829 470.072256738793 13.63545 13.2929166666667 13.9624166666667 477 410 0 0 0 100 0 4615.14977973568 Inf 1 1 1 1 0.637160700280566 0.0803020651026096 1 4135.63068400144 2635.06134272015 0.637160700280566 4604.25778298153 369.73140823818 0.0803020651026096 0.126031101835455 470.069732743938 0 0 NA NA NA NA NA +M473T837 M473.1453T13.94 473.145266162833 473.14264241921 473.14866318344 13.9445 13.77225 14.2342166666667 409 390 0 0 0 100 0 21927.6255506608 Inf 0 0 0 0 1.50714749564139 0.0642544442437733 1 21927.6255506608 33048.1659340406 1.50714749564139 21927.6255506608 1408.94739334327 0.0642544442437733 0.0426331493298396 473.145266162833 0 0 NA NA NA NA NA +M479T874 M479.2285T14.56 479.22851145273 479.225377411809 479.230230332446 14.5609833333333 14.4915616753019 14.8684 474 397 0 0 0 100 0 21308.2356828194 Inf 0 0 0 0 0.994178786904464 0.0757811621120252 1 21308.2356828194 21184.1959022198 0.994178786904464 21308.2356828194 1614.76286260098 0.0757811621120252 0.0762248834014877 479.22851145273 0 479.229 4,4-bis(triethoxysilyl)biphenyl NA NA NA NA +M481T921 M481.2078T15.35 481.207837088656 481.205416058884 481.209464796779 15.3478166666667 15.2969393755081 15.5358833333333 424 409 0 1 2 98 0 4673.72026431718 Inf 0 0 0 0 1.05668915100931 0.182069891882064 1 4673.72026431718 4938.66949815632 1.05668915100931 4673.72026431718 850.943743211241 0.182069891882064 0.172302225028201 481.207837088656 0 0 NA NA NA NA NA +M481T856 M481.2442T14.27 481.244204396037 481.239161140792 481.245960603063 14.2699 14.0985166666667 14.40665 449 444 0 0 0 100 0 50112.1740088106 Inf 0 0 0 0 0.991792573856116 0.0659797882897558 1 50112.1740088106 49700.8820417238 0.991792573856116 50112.1740088106 3306.39063184073 0.0659797882897558 0.0665257938292728 481.244204396037 0 0 NA NA NA NA NA +M482T856 M482.2476T14.27 482.247644494788 482.243352459751 482.248919738885 14.2699 14.13365 14.4068 415 413 0 1 2 98 0 13565.6343612335 Inf 0 0 0 0 1.03950943773381 0.164752841594664 1 13565.6343612335 14101.6049473483 1.03950943773381 13565.6343612335 2234.97680904743 0.164752841594664 0.158490953149819 482.247644494788 2.1 482.247 Aminodeoxykanamycin NA NA NA NA +M485T795 M485.1664T13.24 485.16635851411 485.164077023112 485.167550185504 13.2435 13.1742450086352 13.3282283419685 393 392 0 1 2 98 0 41538.1035242291 Inf 0 0 0 0 0.881419883513766 0.158972921785606 1 41538.1035242291 36612.5103697087 0.881419883513766 41538.1035242291 6603.43368267967 0.158972921785606 0.180360035845644 485.16635851411 4.1 485.168 BrP-LPA NA NA NA NA +M485T804 M485.1664T13.4 485.166425140339 485.163988033366 485.168532302269 13.3972833333333 13.3462589332316 13.63715 507 351 0 2 4 96 0 11827.0022026432 Inf 0 0 0 0 1.03270974529234 0.261131559700876 1 11827.0022026432 12213.8604322635 1.03270974529234 11827.0022026432 3088.40353176191 0.261131559700876 0.252860555341187 485.166425140339 4.1 485.168 BrP-LPA NA NA NA NA +M525T851 M525.2705T14.18 525.270454224917 525.267416790015 525.271926474663 14.1848333333333 14.1323616753019 14.2354666666667 439 439 0 1 2 98 0 13611.0859030837 Inf 0 0 0 0 1.0821239676708 0.159321401590248 1 13611.0859030837 14728.882281753 1.0821239676708 13611.0859030837 2168.53728324456 0.159321401590248 0.147230267834448 525.270454224917 3.8 525.272 Iganidipine NA NA NA NA +M526T1184 M526.2479T19.73 526.247886282214 526.245015958967 526.250944781289 19.7271666666667 19.5068833333333 19.84945 432 422 0 0 0 100 0 3362.41850220264 Inf 0 0 0 0 1.08268791385615 0.118141122014366 1 3362.41850220264 3640.44987366111 1.08268791385615 3362.41850220264 397.239894532083 0.118141122014366 0.109118353038216 526.247886282214 0 526.25 "ferrous; cyclopenta-1,3-diene; N1-(6-cyclopenta-1,3-dien-1-ylhexyl)-N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine" NA NA NA NA +M527T508 M527.2147T8.47 527.214669086077 527.212304793822 527.217269536904 8.46889166666667 8.3509227088414 8.76018333333333 438 433 0 0 0 100 0 18176.5220264317 Inf 0 0 0 0 0.993151765687048 0.0608386016387031 1 18176.5220264317 18052.0449446002 0.993151765687048 18176.5220264317 1105.83418274319 0.0608386016387031 0.0612581115400987 527.214669086077 1.9 527.214 Dutasteride NA NA NA NA +M528T648 M528.0208T10.8 528.02083307469 528.018138918257 528.022229910864 10.7968833333333 10.7284666666667 11.0197666666667 279 275 0 2 4 96 0 2211.45814977974 Inf 0 0 1 0 1.03216824934064 0.275363895422751 1 2046.49250262728 2112.32458372555 1.03216824934064 2215.90317148435 610.179729179559 0.275363895422751 0.266781985978213 528.02083307469 0 0 NA NA NA NA NA +M528T508 M528.2178T8.47 528.21780558257 528.216164583762 528.221524049409 8.468025 8.3509227088414 8.7252 404 400 0 0 0 100 0 5433.38766519824 Inf 0 0 0 0 1.01294762159099 0.0858896954792538 1 5433.38766519824 5503.73711264437 1.01294762159099 5433.38766519824 466.67201198461 0.0858896954792538 0.0847918427848727 528.21780558257 0 528.218 "Nsc 23766" NA NA NA NA +M528T1308 M528.2635T21.79 528.263516655274 528.259457858185 528.26524712255 21.7942133052719 21.7120166666667 22.2077666666667 438 432 0 1 2 98 0 10006.8325991189 Inf 0 0 0 0 1.07990461335397 0.194231858409978 1 10006.8325991189 10806.4246888494 1.07990461335397 10006.8325991189 1943.64569252442 0.194231858409978 0.17986019876953 528.263516655274 0 528.264 Glycochenodeoxycholate-3-sulfate NA NA NA NA +M539T841 M539.2497T14.01 539.249704833549 539.246704878734 539.250965044909 14.0117083333333 13.9441450086352 14.2013333333333 440 432 0 0 0 100 0 111174.317180617 Inf 0 1 0 0 0.792480262065131 0.0749274651473984 1 115760.916652513 91738.2415656829 0.792480262065131 111069.766048395 8322.17602452085 0.0749274651473984 0.0945480521522951 539.249704833549 0 539.250 Tetrahydroaldosterone-3-glucuronide NA NA NA NA +M541T824 M541.2653T13.74 541.265340181727 541.262598396606 541.266677688935 13.7381166666667 13.6027766029377 13.7568 557 434 0 0 0 100 0 86021 Inf 0 0 0 0 0.941002522159995 0.0684516515502331 1 86021 80945.9779587249 0.941002522159995 86021 5888.2795180026 0.0684516515502331 0.0727433242082156 541.265340181727 1.8 541.266 "triglyceride linoleate" NA NA NA NA +M542T824 M542.2688T13.74 542.268754418979 542.265802195411 542.270470223424 13.7383166666667 13.6182333333333 13.7565 436 372 0 0 0 100 0 24280.640969163 Inf 0 0 0 0 1.04757931820445 0.0737816058993656 1 24280.640969163 25435.8973120427 1.04757931820445 24280.640969163 1791.46468297078 0.0737816058993656 0.070430567516193 542.268754418979 0 0 NA NA NA NA NA +M545T779 M545.0607T12.99 545.060726066373 545.057988354302 545.062808882584 12.9858 12.9359762774377 13.0373666666667 279 279 0 3 6 94 0 5628.55286343612 Inf 0 0 0 0 1.88590495128868 0.266431663671691 1 5628.55286343612 10614.9157137443 1.88590495128868 5628.55286343612 1499.62470346935 0.266431663671691 0.141275234199705 545.060726066373 3.7 545.059 "3,3'-Dipropylthiadicarbocyanine iodide" NA NA NA NA +M549T508 M549.1966T8.47 549.196578370134 549.194609696492 549.198992281771 8.468475 8.3336 8.65851666666667 430 423 0 0 0 100 0 3055.55947136564 Inf 1 0 1 1 0.51154234405948 0.0612190278200437 1 3046.63935114673 1558.48503518945 0.51154234405948 3053.2550567042 186.917306258064 0.0612190278200437 0.119675386663446 549.196578370134 1.8 549.198 Tracheloside NA NA NA NA +M589T427 M589.0789T7.12 589.078922595953 589.077237536806 589.081215283794 7.116475 6.99778333333333 7.391 414 406 0 1 2 98 0 3541.75991189427 Inf 1 1 1 1 0.641058946176718 0.173421108913947 1 3757.7356852892 2408.93007842215 0.641058946176718 3525.09408317299 611.325724929853 0.173421108913947 0.270522874609631 589.078922595953 0 0 NA NA NA NA NA +M597T848 M597.0355T14.13 597.035458390502 597.032199718751 597.037373887769 14.131675 13.9101166666667 14.2874833333333 306 292 0 1 2 98 0 1803.56167400881 Inf 1 1 1 1 1.0086359197998 0.183661315560128 1 1540.20590950059 1553.50700421021 1.0086359197998 1806.01555904545 331.695193496347 0.183661315560128 0.182088811190248 597.035458390502 0 0 NA NA NA NA NA +M620T848 M620.1114T14.13 620.11139614437 620.107847155817 620.11395716599 14.1313833333333 13.9101166666667 14.2703666666667 303 282 0 2 4 96 0 1773.85462555066 Inf 1 1 1 1 1.08588450569221 0.260058900537612 1 1564.00011717114 1698.32349413694 1.08588450569221 1779.18600431567 462.69315613424 0.260058900537612 0.239490387029543 620.11139614437 0 0 NA NA NA NA NA +M632T48 M632.2043T0.81 632.204277707095 632.201522120288 632.20679538411 0.805841666666667 0.617716666666667 0.891789375508069 426 419 0 0 0 100 0 4752.77092511013 Inf 0 0 0 0 0.824210316126959 0.084483210089128 1 4752.77092511013 3917.28282666404 0.824210316126959 4752.77092511013 401.529344571579 0.084483210089128 0.102502005175235 632.204277707095 1.6 632.205 3'-Sialyllactose NA NA NA NA +M673T58 M673.2308T0.96 673.230782174437 673.22806226468 673.234389373999 0.9599 0.754975599898232 1.04541666666667 539 431 0 0 0 100 0 3614.26872246696 Inf 0 1 0 0 0.634168416277549 0.0933177917127732 1 3506.07207336133 2223.4401741185 0.634168416277549 3615.11878313412 337.354901621444 0.0933177917127732 0.147149856911089 673.230782174437 0 673.231 3'-Sialyl-N-acetyllactosamine NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test01.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,106 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +163.0600211 0 163.060 617-57-2 NA NA NA NA +203.0525999 4.9 203.052 2-Naphthylthiolacetate NA NA NA NA +441.0747851 0 0 NA NA NA NA NA +442.0782549 0 0 NA NA NA NA NA +55.01752528 0 0 NA NA NA NA NA +261.1445305 3.8 261.144 Leu-Glu NA NA NA NA +499.0334405 0 0 NA NA NA NA NA +261.0112717 0 0 NA NA NA NA NA +223.0924754 0 223.092 "l-glutamic acid glycine" NA NA NA NA +130.0862383 0 130.086 cycloleucine NA NA NA NA +351.1263073 0 351.126 "Estrone sulfate" NA NA NA NA +295.1289569 0 295.129 aspartame NA NA NA NA +247.1288408 0 247.129 Ile-Asp NA NA NA NA +501.0308336 0 0 NA NA NA NA NA +286.1320163 0 0 NA NA NA NA NA +520.3397216 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA +118.0862558 0 118.086 L-valine NA NA NA NA +187.0576896 0 0 NA NA NA NA NA +132.1018003 0 132.102 L-leucine NA NA NA NA +558.2953679 1.8 558.296 PD-140723 NA NA NA NA +263.0085388 0 263.009 O-Mustard NA NA NA NA +540.3165587 0 0 NA NA NA NA NA +232.1543851 0 232.154 O-Butanoylcarnitine NA NA NA NA +546.7961664 0 0 NA NA NA NA NA +357.2788908 0 357.279 "6,9,12,15,18,21-Tetracosahexaenoic acid" NA NA NA NA +508.3776335 3.9 508.376 PC(O-18:1(11Z)/0:0) NA NA NA NA +302.6499465 0 0 NA NA NA NA NA +663.2685122 0 0 NA NA NA NA NA +682.2420345 0 0 NA NA NA NA NA +467.8124249 0 0 NA NA NA NA NA +646.7104123 0 0 NA NA NA NA NA +657.6994811 0 0 NA NA NA NA NA +76.03912315 0 76.039 glycine NA NA NA NA +690.2267099 0 0 NA NA NA NA NA +665.1818291 0 0 NA NA NA NA NA +638.7257377 0 0 NA NA NA NA NA +120.0654827 0 120.065 L-threonine NA NA NA NA +282.651664 0 0 NA NA NA NA NA +541.3294815 5.5 541.332 Diaethiphenum NA NA NA NA +619.7522549 0 0 NA NA NA NA NA +277.1222795 3.6 277.123 Etintidine NA NA NA NA +480.3448707 0 480.345 PC(O-16:1(11Z)/0:0) NA NA NA NA +118.0862318 0 118.086 L-valine NA NA NA NA +132.101802 0 132.102 L-leucine NA NA NA NA +482.3604772 0 482.360 1-hexadecyl-sn-glycero-3-phosphocholine NA NA NA NA +281.6627059 0 0 NA NA NA NA NA +205.0573067 0 0 NA NA NA NA NA +276.9851713 0 276.985 "3,5-Bis(trifluoromethyl)benzoyl chloride" NA NA NA NA +520.3397934 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA +323.0025784 0 0 NA NA NA NA NA +337.1120525 0 0 NA NA NA NA NA +438.8017061 0 0 NA NA NA NA NA +486.1910499 0 0 NA NA NA NA NA +558.9893584 0 0 NA NA NA NA NA +548.8119189 0 0 NA NA NA NA NA +506.3606561 2.0 506.360 PC(P-18:1(9Z)/0:0) NA NA NA NA +565.225847 0 0 NA NA NA NA NA +72.080525 0 0 NA NA NA NA NA +321.6673244 0 0 NA NA NA NA NA +505.1644212 0 505.164 PM-10 NA NA NA NA +210.0437419 4.8 210.043 "cysteine lactate" NA NA NA NA +390.1358901 0 0 NA NA NA NA NA +137.5971647 0 0 NA NA NA NA NA +225.9869922 4.4 225.986 3-Bromocinnamamide NA NA NA NA +310.1615467 0 310.162 Metixene NA NA NA NA +570.3553711 0 570.355 1-osbondoyl-glycero-3-phosphocholine NA NA NA NA +152.0366063 0 0 NA NA NA NA NA +542.3327789 0 0 NA NA NA NA NA +116.0705554 0 116.071 L-prolinium NA NA NA NA +105.0038616 0 0 NA NA NA NA NA +128.0194748 0 0 NA NA NA NA NA +110.0085433 0 0 NA NA NA NA NA +522.3554426 0 522.355 LysoPC(18:1(11Z)) NA NA NA NA +524.371144 0 524.371 "Platelet activating factor" NA NA NA NA +556.9920524 0 0 NA NA NA NA NA +310.2014857 0 310.201 Metipranolol NA NA NA NA +170.066114 0 0 NA NA NA NA NA +290.6682628 0 0 NA NA NA NA NA +313.1603103 0 0 NA NA NA NA NA +62.5241145 0 0 NA NA NA NA NA +267.0427295 0 0 NA NA NA NA NA +389.8019187 0 0 NA NA NA NA NA +553.8317957 0 0 NA NA NA NA NA +568.3396938 1.8 568.339 "lysoPC 22:6" NA NA NA NA +551.8313241 0 0 NA NA NA NA NA +62.02349536 0 0 NA NA NA NA NA +268.1544071 0 268.154 Diethofencarb NA NA NA NA +82.01370683 0 0 NA NA NA NA NA +66.01854141 0 0 NA NA NA NA NA +291.140918 0 291.14 "Toluylene blue" NA NA NA NA +429.1696046 0 0 NA NA NA NA NA +290.1431152 3.4 290.142 Chloropyramine NA NA NA NA +290.6396364 0 0 NA NA NA NA NA +228.9558107 0 228.956 146847-76-9 NA NA NA NA +550.8281876 0 0 NA NA NA NA NA +311.6638456 0 0 NA NA NA NA NA +102.5529262 0 0 NA NA NA NA NA +330.2462958 0 0 NA NA NA NA NA +55.05392711 0 55.054 1,3-BUTADIENE NA NA NA NA +224.9902413 0 0 NA NA NA NA NA +504.3085371 2.0 504.308 LysoPE(0:0/20:3(11Z,14Z,17Z)) NA NA NA NA +73.53153592 0 0 NA NA NA NA NA +552.3316931 0 0 NA NA NA NA NA +311.1625016 3.2 311.164 Avobenzone NA NA NA NA +320.1680163 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test02.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,1668 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +85.02824868 0 85.028 Diketene NA NA NA NA +86.06000081 0 86.060 "Propyl isocyanate" NA NA NA NA +86.09638359 0 86.096 1-METHYLPYRROLIDINE NA NA NA NA +87.09970682 0 0 NA NA NA NA NA +90.97651768 0 0 NA NA NA NA NA +91.05411975 0 0 NA NA NA NA NA +91.0541234 0 0 NA NA NA NA NA +91.05414565 0 0 NA NA NA NA NA +92.05750084 0 0 NA NA NA NA NA +93.04464898 0 0 NA NA NA NA NA +93.0698056 0 93.070 toluene NA NA NA NA +95.04905378 0 95.049 phenol NA NA NA NA +95.04905446 0 95.049 phenol NA NA NA NA +96.92165507 0 0 NA NA NA NA NA +98.91909786 0 0 NA NA NA NA NA +98.98406631 0 98.984 "Phosphoric acid" NA NA NA NA +100.0755839 0 0 NA NA NA NA NA +101.0789407 0 0 NA NA NA NA NA +102.0462629 0 0 NA NA NA NA NA +102.0912233 0 102.091 4-Methylmorpholine NA NA NA NA +103.0388564 0 103.039 "PROPYLENE CARBONATE" NA NA NA NA +103.0540952 0 103.054 Ethynylbenzene NA NA NA NA +103.0541025 0 103.054 Ethynylbenzene NA NA NA NA +104.052706 0 104.053 tetrahydrothiazine NA NA NA NA +104.0574442 0 0 NA NA NA NA NA +104.1068202 0 0 NA NA NA NA NA +104.1068243 0 0 NA NA NA NA NA +104.10684 0 0 NA NA NA NA NA +104.1068605 0 0 NA NA NA NA NA +105.0333566 0 0 NA NA NA NA NA +105.1102071 0 0 NA NA NA NA NA +107.0489852 0 107.049 toluene-ether NA NA NA NA +107.049005 0 107.049 toluene-ether NA NA NA NA +108.0442399 0 108.044 NITROSOBENZENE NA NA NA NA +109.0519807 0 0 NA NA NA NA NA +109.0646323 0 109.065 ANISOLE NA NA NA NA +110.0085487 0 0 NA NA NA NA NA +110.0598654 0 110.060 2-Aminophenol NA NA NA NA +110.0598743 0 110.060 2-Aminophenol NA NA NA NA +110.0711172 0 110.071 pyridine-2,4-diamine NA NA NA NA +111.0093373 0 0 NA NA NA NA NA +111.0632268 0 0 NA NA NA NA NA +112.0060725 0 112.006 "Aminomethanesulfonic acid" NA NA NA NA +112.0503617 0 112.050 cytosine NA NA NA NA +113.0343828 0 113.034 uracil NA NA NA NA +114.0547719 0 114.055 DL-Propargylglycine NA NA NA NA +114.0660202 0 114.066 creatinine NA NA NA NA +114.0911731 0 114.091 N-ISOPROPYLACRYLAMIDE NA NA NA NA +115.0539562 0 0 NA NA NA NA NA +115.0693688 0 0 NA NA NA NA NA +116.0704316 0 116.070 DL-Proline NA NA NA NA +117.0570689 0 0 NA NA NA NA NA +117.0570979 0 0 NA NA NA NA NA +117.0571088 0 0 NA NA NA NA NA +117.0737862 0 0 NA NA NA NA NA +118.0648758 0 118.065 2H-Isoindole NA NA NA NA +118.0649272 0 118.065 2H-Isoindole NA NA NA NA +118.064942 0 118.065 2H-Isoindole NA NA NA NA +118.0649469 0 118.065 2H-Isoindole NA NA NA NA +118.0860599 0 118.086 L-valine NA NA NA NA +118.1224431 0 118.122 L-Leucinol NA NA NA NA +119.0159338 0 119.016 "Divinyl sulfone" NA NA NA NA +119.035016 0 0 NA NA NA NA NA +119.0489441 0 119.049 BENZOFURAN NA NA NA NA +119.0682812 0 0 NA NA NA NA NA +119.0727699 0 0 NA NA NA NA NA +119.0894132 0 119.089 Triethylsulfonium NA NA NA NA +120.0029925 0 0 NA NA NA NA NA +120.0522936 0 0 NA NA NA NA NA +120.065313 0 120.065 L-threonine NA NA NA NA +120.0805736 8.3 120.080 Indoline NA NA NA NA +121.0394267 0 121.039 Benzofurazan NA NA NA NA +121.0645828 0 121.065 "Phenyl vinyl ether" NA NA NA NA +121.0838946 0 0 NA NA NA NA NA +122.0427709 0 0 NA NA NA NA NA +122.0872512 0 0 NA NA NA NA NA +123.0438548 0 123.044 4-hydroxybenzaldehyde NA NA NA NA +123.0550755 0 123.055 nicotinamide NA NA NA NA +124.0472107 0 0 NA NA NA NA NA +124.0503115 0 124.050 formamidopyrimidine NA NA NA NA +125.1071205 0 0 NA NA NA NA NA +125.9860349 0 0 NA NA NA NA NA +126.0911255 0 0 NA NA NA NA NA +128.019042 0 0 NA NA NA NA NA +128.0703707 0 128.070 isoguvacine NA NA NA NA +129.0656383 0 129.066 Dihydrothymine NA NA NA NA +129.0656484 0 129.066 Dihydrothymine NA NA NA NA +130.0496347 0 130.050 "DL-Pyroglutamic acid" NA NA NA NA +130.049643 0 130.050 "DL-Pyroglutamic acid" NA NA NA NA +130.0648997 0 130.065 3-Methyleneindolenine NA NA NA NA +130.0649007 0 130.065 3-Methyleneindolenine NA NA NA NA +130.0649132 0 130.065 3-Methyleneindolenine NA NA NA NA +130.086017 0 130.086 cycloleucine NA NA NA NA +131.0489102 0 0 NA NA NA NA NA +131.0893765 0 0 NA NA NA NA NA +132.0522735 0 0 NA NA NA NA NA +132.0765216 7.6 132.076 creatine NA NA NA NA +132.0805577 7.6 132.080 1,2-dihydroisoquinoline NA NA NA NA +132.1016758 0 132.102 L-leucine NA NA NA NA +133.0315404 0 0 NA NA NA NA NA +133.0798841 0 0 NA NA NA NA NA +133.0842025 0 0 NA NA NA NA NA +133.0856857 0 133.086 13748-90-8 NA NA NA NA +133.1050202 0 0 NA NA NA NA NA +134.0186119 0 0 NA NA NA NA NA +134.0597979 0 134.060 1H-Indol-3-ol NA NA NA NA +134.0598153 0 134.060 1H-Indol-3-ol NA NA NA NA +134.0631855 0 134.063 "Carbamothioic acid, diethyl-" NA NA NA NA +135.0026356 0 0 NA NA NA NA NA +136.039061 0 136.039 2-BENZOXAZOLINONE NA NA NA NA +136.0478898 0 0 NA NA NA NA NA +136.0754566 0 136.075 dihydrobenzoxazine NA NA NA NA +136.0754665 0 136.075 dihydrobenzoxazine NA NA NA NA +137.045545 0 137.046 hypoxanthine NA NA NA NA +137.0594474 0 137.059 "2-Methylbenzoic acid" NA NA NA NA +137.0787896 0 0 NA NA NA NA NA +138.0488902 0 0 NA NA NA NA NA +138.0546867 0 138.055 "METHYL NICOTINATE" NA NA NA NA +138.9062249 0 138.906 lanthanum(3+) NA NA NA NA +139.0499663 0 139.050 "Nicotinamide N-oxide" NA NA NA NA +140.0679604 0 140.068 "sodium diethylcarbamate" NA NA NA NA +140.903274 0 0 NA NA NA NA NA +141.0656215 0 141.066 O-4-Methylthymine NA NA NA NA +142.0649036 0 0 NA NA NA NA NA +142.9382922 0 142.938 "SODIUM SULFATE" NA NA NA NA +142.9815957 0 0 NA NA NA NA NA +143.0727188 0 0 NA NA NA NA NA +143.1176399 0 143.118 2,6-Dimethyl-1-nitrosopiperidine NA NA NA NA +143.9965738 0 0 NA NA NA NA NA +144.0441569 0 0 NA NA NA NA NA +144.0805185 6.9 144.080 8-METHYLQUINOLINE NA NA NA NA +144.0805386 6.9 144.080 8-METHYLQUINOLINE NA NA NA NA +144.101661 0 144.102 "4-Aminocyclohexanecarboxylic acid" NA NA NA NA +145.0492754 0 145.049 3,6-Dimethyl-1,4-dioxane-2,5-dione NA NA NA NA +145.0838588 0 0 NA NA NA NA NA +145.0838914 0 0 NA NA NA NA NA +145.1050013 0 0 NA NA NA NA NA +146.0597678 0 146.060 4-Hydroxyquinoline NA NA NA NA +146.0597915 0 146.060 4-Hydroxyquinoline NA NA NA NA +146.0597966 0 146.060 4-Hydroxyquinoline NA NA NA NA +146.092154 0 146.092 Glutamamide NA NA NA NA +146.117305 6.8 146.118 acetylcholine NA NA NA NA +147.0438115 0 147.044 Isocoumarin NA NA NA NA +147.0471741 0 0 NA NA NA NA NA +147.0632072 0 0 NA NA NA NA NA +147.0761518 0 147.076 L-glutamine NA NA NA NA +147.112574 0 147.113 L-lysine NA NA NA NA +148.0390438 0 148.039 Isatin NA NA NA NA +148.0471662 0 0 NA NA NA NA NA +148.0601901 0 148.060 "DL-Glutamic acid" NA NA NA NA +148.0965651 0 148.097 "Serine betaine" NA NA NA NA +149.0182601 0 0 NA NA NA NA NA +149.0182688 0 0 NA NA NA NA NA +149.0594594 0 149.059 isochroman-1-one NA NA NA NA +150.0135124 0 0 NA NA NA NA NA +150.0580412 0 150.058 DL-METHIONINE NA NA NA NA +150.0771458 0 0 NA NA NA NA NA +151.0475439 0 0 NA NA NA NA NA +151.061156 0 151.061 9-Deazaguanine NA NA NA NA +151.0965407 6.6 151.096 "TRIETHYLENE GLYCOL" NA NA NA NA +152.031561 0 152.032 "Sodium L-pyroglutamate" NA NA NA NA +152.0703486 0 152.070 875-74-1 NA NA NA NA +152.0703507 0 152.070 875-74-1 NA NA NA NA +153.0655974 0 153.066 N-(Hydroxymethyl)nicotinamide NA NA NA NA +153.0736921 0 0 NA NA NA NA NA +153.0737019 0 0 NA NA NA NA NA +154.0495559 0 154.050 2-Nitroanisole NA NA NA NA +154.068928 0 0 NA NA NA NA NA +154.083606 0 0 NA NA NA NA NA +154.1223586 0 154.122 "Phenyltrimethylammonium hydroxide" NA NA NA NA +156.0765016 6.4 156.076 L-histidine NA NA NA NA +157.0757702 0 157.076 3-Indoleacetonitrile NA NA NA NA +157.083249 0 157.083 "MELAMINE FORMALDEHYDE" NA NA NA NA +157.0832878 0 157.083 "MELAMINE FORMALDEHYDE" NA NA NA NA +158.1172769 6.3 158.118 Acryloylcholine NA NA NA NA +158.1173077 6.3 158.118 Acryloylcholine NA NA NA NA +159.0274626 0 0 NA NA NA NA NA +159.0761657 0 159.076 oxiracetam NA NA NA NA +159.0914142 0 159.091 2,3-Diaminonaphthalene NA NA NA NA +160.0342783 6.2 160.035 "Dihydro-5-azaorotic acid" NA NA NA NA +160.0754512 0 160.075 1-Amino-2-naphthol NA NA NA NA +160.0947735 0 0 NA NA NA NA NA +160.0965787 0 160.097 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium NA NA NA NA +160.1077913 0 160.108 "delta-Guanidinovaleric acid" NA NA NA NA +160.1329365 0 160.133 "2-Aminooctanoic acid" NA NA NA NA +160.1693185 0 0 NA NA NA NA NA +161.0182242 0 0 NA NA NA NA NA +161.0221772 0 0 NA NA NA NA NA +161.0376624 0 0 NA NA NA NA NA +161.0706306 0 161.071 2-methylquinazolin-4-ol NA NA NA NA +161.1362818 0 161.136 1-NONANETHIOL NA NA NA NA +162.0134627 6.2 162.014 Clomethiazole NA NA NA NA +162.0498728 0 0 NA NA NA NA NA +162.0758106 0 162.076 "2-Aminohexanedioic acid" NA NA NA NA +162.112194 0 162.112 DL-Carnitine NA NA NA NA +163.033883 0 0 NA NA NA NA NA +163.1155176 0 0 NA NA NA NA NA +164.0291187 0 0 NA NA NA NA NA +164.1172413 6.1 164.118 3,3-Dimethyl-1-(o-tolyl)triazene NA NA NA NA +164.9202149 0 0 NA NA NA NA NA +165.0131302 0 165.013 1,1,1,4,4,4-Hexafluoro-2-butene NA NA NA NA +165.0543573 0 165.054 "3-Hydroxycinnamic acid" NA NA NA NA +166.0495962 0 166.050 "4-Nitrophenyl vinyl ether" NA NA NA NA +166.0576818 0 0 NA NA NA NA NA +166.0720397 0 166.072 1-Methylguanine NA NA NA NA +166.0720467 0 166.072 1-Methylguanine NA NA NA NA +166.0838757 0 0 NA NA NA NA NA +166.0859824 0 166.086 L-phenylalanine NA NA NA NA +167.0311907 0 0 NA NA NA NA NA +167.0560177 0 167.056 3-Methylxanthine NA NA NA NA +167.0560268 0 167.056 3-Methylxanthine NA NA NA NA +167.0596735 6.0 167.059 SCHEMBL80286 NA NA NA NA +167.089327 0 0 NA NA NA NA NA +168.1016086 0 168.102 3h-phenylalanine NA NA NA NA +169.0353259 0 169.035 "uric acid" NA NA NA NA +169.0580827 0 0 NA NA NA NA NA +169.096871 0 0 NA NA NA NA NA +169.9855499 0 0 NA NA NA NA NA +170.0386871 0 0 NA NA NA NA NA +170.0597564 0 170.060 pyranoindole NA NA NA NA +170.0921299 0 170.092 3-Methyl-L-histidine NA NA NA NA +170.9764424 0 0 NA NA NA NA NA +171.0065411 5.8 171.006 NA NA NA NA NA +171.0631641 0 0 NA NA NA NA NA +172.1329058 0 172.133 "Ethyl 1-methylpipecolinate" NA NA NA NA +172.1329104 0 172.133 "Ethyl 1-methylpipecolinate" NA NA NA NA +173.0035517 5.8 173.003 SCHEMBL600792 NA NA NA NA +173.0706401 0 173.071 isoquinoline-1-carboxamide NA NA NA NA +173.078152 0 0 NA NA NA NA NA +173.472842 0 0 NA NA NA NA NA +174.013462 0 0 NA NA NA NA NA +174.0522744 0 174.052 "Tetramethylammonium perchlorate" NA NA NA NA +174.0546425 0 174.055 1-NITRONAPHTHALENE NA NA NA NA +174.123419 0 174.123 n-iminoethyl-l-ornithine NA NA NA NA +175.0076037 0 0 NA NA NA NA NA +175.0338597 0 0 NA NA NA NA NA +175.0338763 0 0 NA NA NA NA NA +175.0475066 0 0 NA NA NA NA NA +175.0862936 0 175.086 70656-87-0 NA NA NA NA +175.1186705 0 175.119 L-arginine NA NA NA NA +175.1478468 0 0 NA NA NA NA NA +176.0372119 0 0 NA NA NA NA NA +176.0655129 0 176.066 "Guanidinosuccinic acid" NA NA NA NA +176.1026686 0 176.103 L-citrulline NA NA NA NA +176.1220281 0 0 NA NA NA NA NA +176.1278342 0 176.128 statine NA NA NA NA +177.0243766 0 0 NA NA NA NA NA +177.0607588 0 0 NA NA NA NA NA +177.1019272 0 177.102 3h-serotonin NA NA NA NA +178.0584121 0 0 NA NA NA NA NA +178.0859373 0 178.086 DSAL NA NA NA NA +178.105457 0 0 NA NA NA NA NA +179.0900392 0 0 NA NA NA NA NA +179.1175521 0 179.118 Glycinexylidide NA NA NA NA +180.0650318 0 180.065 "Hippuric acid" NA NA NA NA +180.0876742 0 180.088 9-Ethylguanine NA NA NA NA +180.101598 0 180.102 2577-90-4 NA NA NA NA +180.1743865 0 180.174 rimantadine NA NA NA NA +180.8941189 0 0 NA NA NA NA NA +181.0644761 0 181.064 "L-Methionine sulfoximine" NA NA NA NA +181.0716923 0 181.072 succinylaminoimidazole NA NA NA NA +181.0717111 0 181.072 succinylaminoimidazole NA NA NA NA +181.0968474 0 0 NA NA NA NA NA +182.0750798 0 0 NA NA NA NA NA +182.0751027 0 0 NA NA NA NA NA +182.0808616 0 182.081 L-tyrosine NA NA NA NA +182.0808721 0 182.081 L-tyrosine NA NA NA NA +183.0509507 0 183.051 "3-METHYLURIC ACID" NA NA NA NA +183.0765947 5.5 183.076 Azatyrosine NA NA NA NA +183.0843296 0 0 NA NA NA NA NA +184.0577113 0 0 NA NA NA NA NA +184.0601156 0 184.060 (RS)-3,5-DHPG NA NA NA NA +184.0862248 0 0 NA NA NA NA NA +184.1553761 0 0 NA NA NA NA NA +185.1029799 0 0 NA NA NA NA NA +185.1281579 0 185.128 Acisoga NA NA NA NA +186.1121497 0 186.112 3h-adrenaline NA NA NA NA +186.1314881 0 0 NA NA NA NA NA +186.148545 0 186.149 "2-(Diethylamino)ethyl methacrylate" NA NA NA NA +187.0573811 0 0 NA NA NA NA NA +187.078545 0 0 NA NA NA NA NA +187.1155141 0 0 NA NA NA NA NA +188.0678784 0 0 NA NA NA NA NA +188.0702845 0 188.070 "2-(QUINOLIN-3-YL)ACETIC ACID" NA NA NA NA +188.0702884 0 188.070 "2-(QUINOLIN-3-YL)ACETIC ACID" NA NA NA NA +188.1278141 0 188.128 N-Heptanoylglycine NA NA NA NA +189.017075 0 0 NA NA NA NA NA +189.068907 0 0 NA NA NA NA NA +189.0736304 0 0 NA NA NA NA NA +189.1230556 0 189.123 ile-gly NA NA NA NA +189.1594607 0 189.159 N6,N6,N6-Trimethyl-L-lysine NA NA NA NA +190.0758091 0 0 NA NA NA NA NA +190.1257076 0 190.126 EPTC NA NA NA NA +191.0024959 0 0 NA NA NA NA NA +191.0077726 0 0 NA NA NA NA NA +191.0077806 0 0 NA NA NA NA NA +191.0140942 0 0 NA NA NA NA NA +191.0172332 5.2 191.018 UNII-72E973JLLV NA NA NA NA +191.0399919 0 191.040 "2-cyclopropylimino-3-methyl-1,3-thiazoline hydrochloride" NA NA NA NA +191.0763846 0 0 NA NA NA NA NA +192.0240031 0 192.024 "Disodium glutamate" NA NA NA NA +192.0433359 0 0 NA NA NA NA NA +192.0651935 0 192.065 N-phenylmalimide NA NA NA NA +192.1379555 0 192.138 N,N-Diethyl-2-phenylacetamide NA NA NA NA +193.0685391 0 0 NA NA NA NA NA +193.0968178 0 0 NA NA NA NA NA +193.0968389 0 0 NA NA NA NA NA +193.1583784 0 193.158 ALPHA-IONONE NA NA NA NA +194.0185655 0 0 NA NA NA NA NA +194.0218758 5.2 194.021 14796-11-3 NA NA NA NA +195.0873273 0 0 NA NA NA NA NA +195.1124866 5.1 195.113 POBN NA NA NA NA +195.1219036 0 195.122 "TETRAETHYLENE GLYCOL" NA NA NA NA +196.0601088 0 196.060 51-59-2 NA NA NA NA +196.0907133 0 0 NA NA NA NA NA +196.1158112 0 0 NA NA NA NA NA +196.125679 0 0 NA NA NA NA NA +196.8647663 0 0 NA NA NA NA NA +197.1005732 0 0 NA NA NA NA NA +197.1281342 0 197.128 "1H-Imidazole-1-heptanoic acid" NA NA NA NA +198.0847109 0 0 NA NA NA NA NA +198.1485289 0 198.149 Streptokinase NA NA NA NA +198.1849258 0 0 NA NA NA NA NA +198.861814 0 0 NA NA NA NA NA +198.9396895 0 198.940 "4-Fluorophenylmagnesium bromide" NA NA NA NA +199.1073708 0 0 NA NA NA NA NA +199.9417256 0 0 NA NA NA NA NA +200.0403247 0 0 NA NA NA NA NA +200.1277819 0 200.128 "diisopropyliminodiacetic acid" NA NA NA NA +200.1277839 0 200.128 "diisopropyliminodiacetic acid" NA NA NA NA +200.2369745 0 0 NA NA NA NA NA +200.8588517 0 0 NA NA NA NA NA +200.9873242 0 0 NA NA NA NA NA +201.0462284 5.0 201.047 "Diphenylphosphine oxide" NA NA NA NA +201.9729871 0 0 NA NA NA NA NA +202.0495657 0 202.05 "Sodium hippurate" NA NA NA NA +202.0859065 0 202.086 CARBARYL NA NA NA NA +202.1070914 4.9 202.108 CHEMBL1186220 NA NA NA NA +202.1798226 0 202.180 "decyl carbamate" NA NA NA NA +202.1798275 0 202.180 "decyl carbamate" NA NA NA NA +202.2162186 0 0 NA NA NA NA NA +202.2274418 0 0 NA NA NA NA NA +203.0326991 0 0 NA NA NA NA NA +203.0432595 0 0 NA NA NA NA NA +203.0522719 0 203.052 2-Naphthylthiolacetate NA NA NA NA +203.0534309 4.9 203.054 "Theophylline sodium" NA NA NA NA +203.0651211 0 0 NA NA NA NA NA +203.0811664 0 203.081 VASICINONE NA NA NA NA +203.0910767 0 203.091 "acetone acetate butyrate" NA NA NA NA +203.1386452 0 203.139 l-alanyl-l-leucine NA NA NA NA +203.1498861 0 203.150 CHEMBL1956111 NA NA NA NA +203.1750732 0 0 NA NA NA NA NA +204.0556 0 0 NA NA NA NA NA +204.0628122 0 204.063 "Ethanol, 2,2'-iminobis-, phosphate (salt)" NA NA NA NA +204.1226327 0 204.123 "Glutamic acid diethyl ester" NA NA NA NA +204.133843 0 204.134 Glycyllysine NA NA NA NA +205.0282474 0 205.028 "ALUMINUM ACETATE" NA NA NA NA +205.0297172 0 205.03 ((m-Chlorophenyl)azo)malononitrile NA NA NA NA +205.0968147 0 0 NA NA NA NA NA +205.126042 0 0 NA NA NA NA NA +206.100244 0 0 NA NA NA NA NA +206.1279561 0 0 NA NA NA NA NA +206.1383264 0 206.138 139115-91-6 NA NA NA NA +206.8935241 0 0 NA NA NA NA NA +207.0138811 4.8 207.013 "3-Oxalomalic acid" NA NA NA NA +207.0365608 0 0 NA NA NA NA NA +207.0872782 0 0 NA NA NA NA NA +209.091707 0 209.092 N-Nitrosophenacetin NA NA NA NA +209.1168605 0 0 NA NA NA NA NA +210.0497852 0 0 NA NA NA NA NA +210.1097507 0 0 NA NA NA NA NA +211.0685436 0 0 NA NA NA NA NA +211.1073467 0 0 NA NA NA NA NA +211.1437288 0 211.144 "Gancidin W" NA NA NA NA +211.1689006 0 211.169 "tridecadienoic acid" NA NA NA NA +212.1641452 0 0 NA NA NA NA NA +212.9991223 0 213 4,5-Dehydroniridazole NA NA NA NA +214.0058764 0 0 NA NA NA NA NA +214.0184195 0 0 NA NA NA NA NA +214.1433622 0 214.143 "N-heptanoyl-L-homoserine lactone" NA NA NA NA +214.179778 0 0 NA NA NA NA NA +214.9172361 0 0 NA NA NA NA NA +215.0158389 0 215.016 18996-35-5 NA NA NA NA +215.1386172 0 215.139 Val-pro NA NA NA NA +216.0321038 0 216.032 2-(2-Fluoroethylthio)-6-(1-hydroxyethyl)penem-3-carboxylate NA NA NA NA +216.0539256 0 0 NA NA NA NA NA +216.1226432 0 216.123 "Dihydrokainic acid" NA NA NA NA +216.9502051 0 0 NA NA NA NA NA +217.0807139 0 0 NA NA NA NA NA +217.0968316 0 0 NA NA NA NA NA +217.104886 4.6 217.104 Trimethylolmelamine NA NA NA NA +217.1290817 0 217.129 alpha-acetylarginine NA NA NA NA +217.1542559 0 217.154 Valylvaline NA NA NA NA +217.9521857 0 0 NA NA NA NA NA +218.1382825 0 218.138 "diisopropyl iminodiacetic acid" NA NA NA NA +218.9474079 0 0 NA NA NA NA NA +218.9694684 0 0 NA NA NA NA NA +219.0261547 0 0 NA NA NA NA NA +219.0824675 0 0 NA NA NA NA NA +219.1416193 4.6 219.141 "11-Mercaptoundecanoic acid" NA NA NA NA +220.0340701 0 220.034 73226-73-0 NA NA NA NA +220.0366554 0 0 NA NA NA NA NA +220.0664483 0 0 NA NA NA NA NA +220.0755947 4.5 220.075 OXAMYL NA NA NA NA +220.1175385 0 220.118 "pantothenic acid" NA NA NA NA +221.0916483 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +221.091651 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +221.0916569 0 221.092 5-hydroxy-L-tryptophan NA NA NA NA +221.9974498 0 0 NA NA NA NA NA +222.8787202 0 0 NA NA NA NA NA +223.9883332 0 0 NA NA NA NA NA +224.0290314 0 0 NA NA NA NA NA +224.0701828 0 224.070 Diphenimide NA NA NA NA +224.8756908 0 0 NA NA NA NA NA +225.0145701 0 225.015 SC-514 NA NA NA NA +225.0729456 0 0 NA NA NA NA NA +225.195742 0 225.196 1,3-Dicyclohexylurea NA NA NA NA +226.0236811 4.4 226.023 "ORF 5513" NA NA NA NA +226.0446608 0 226.045 SCHEMBL3265116 NA NA NA NA +226.1042764 0 0 NA NA NA NA NA +226.1045609 0 0 NA NA NA NA NA +226.1770868 0 0 NA NA NA NA NA +226.1797555 4.4 226.179 "Flavored Colestid" NA NA NA NA +226.1990922 0 0 NA NA NA NA NA +227.0116167 0 227.012 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide NA NA NA NA +227.0286384 0 227.029 68131-04-4 NA NA NA NA +227.0480054 0 227.048 NA NA NA NA NA +227.0787015 0 227.079 phospholysine NA NA NA NA +227.1022075 0 227.102 porphobilinogen NA NA NA NA +227.1273269 4.4 227.128 "1,3-Butanediol dimethacrylate" NA NA NA NA +227.1831175 0 0 NA NA NA NA NA +228.0820311 0 0 NA NA NA NA NA +228.1201922 0 0 NA NA NA NA NA +228.1953863 4.4 228.196 Cyprodenate NA NA NA NA +229.1178555 0 229.118 H-Pro-Hyp-OH NA NA NA NA +229.1430078 0 229.143 "Traumatic acid" NA NA NA NA +229.1542432 0 229.154 Isoleucyl-Proline NA NA NA NA +229.1542631 0 229.154 Isoleucyl-Proline NA NA NA NA +229.1987337 0 0 NA NA NA NA NA +229.9741353 0 0 NA NA NA NA NA +230.1018338 0 0 NA NA NA NA NA +230.138231 0 230.138 butenoylcarnitine NA NA NA NA +230.1382472 0 230.138 butenoylcarnitine NA NA NA NA +230.1575556 0 0 NA NA NA NA NA +230.1578683 0 0 NA NA NA NA NA +230.2474083 4.3 230.248 "Xestoaminol C" NA NA NA NA +230.8895201 0 0 NA NA NA NA NA +231.0735704 0 231.074 62936-56-5 NA NA NA NA +231.0834382 4.3 231.084 BI-L-226 NA NA NA NA +231.083464 4.3 231.084 BI-L-226 NA NA NA NA +231.1222638 0 231.122 Gluma NA NA NA NA +231.1446845 0 0 NA NA NA NA NA +231.2507617 0 0 NA NA NA NA NA +232.0262181 0 0 NA NA NA NA NA +232.0269974 0 0 NA NA NA NA NA +232.0633484 0 0 NA NA NA NA NA +232.0867897 0 0 NA NA NA NA NA +232.1538447 0 232.154 O-Butanoylcarnitine NA NA NA NA +232.1539176 0 232.154 O-Butanoylcarnitine NA NA NA NA +232.9225187 0 0 NA NA NA NA NA +232.9277275 0 0 NA NA NA NA NA +232.9850703 0 0 NA NA NA NA NA +233.0302896 0 233.03 1,1,1-Trifluoro-3-((4-mercaptobutyl)thio)-2-propanone NA NA NA NA +233.077925 0 0 NA NA NA NA NA +233.0916419 0 233.092 DAZOXIBEN NA NA NA NA +233.1572231 0 0 NA NA NA NA NA +233.988279 0 0 NA NA NA NA NA +234.9434568 0 0 NA NA NA NA NA +234.9808145 0 234.98 Naphtho(2,3-c)(1,2,5)selenadiazole NA NA NA NA +234.9809789 0 234.98 Naphtho(2,3-c)(1,2,5)selenadiazole NA NA NA NA +235.1184857 4.3 235.119 Mepirizole NA NA NA NA +235.9843194 0 0 NA NA NA NA NA +236.1617265 0 0 NA NA NA NA NA +236.9976908 0 236.998 "Disodium citrate" NA NA NA NA +237.0865287 0 0 NA NA NA NA NA +237.1480434 0 0 NA NA NA NA NA +238.0988769 0 238.099 Esketamine NA NA NA NA +238.1773226 0 0 NA NA NA NA NA +239.0886308 4.2 239.088 N7-(2-Carbamoyl-2-hydroxyethyl)guanine NA NA NA NA +239.1484627 4.2 239.149 "Pentaethylene glycol" NA NA NA NA +240.0958566 0 0 NA NA NA NA NA +240.1014567 0 240.101 SCHEMBL14868788 NA NA NA NA +240.1490898 0 240.149 3'-methyl-dimethylaminoazobenzene NA NA NA NA +240.1518505 0 0 NA NA NA NA NA +240.2317523 0 0 NA NA NA NA NA +241.0304612 4.1 241.031 DL-CYSTINE NA NA NA NA +241.1047872 0 0 NA NA NA NA NA +241.1542391 0 241.154 PIRBUTEROL NA NA NA NA +241.2031532 0 0 NA NA NA NA NA +241.2351455 0 0 NA NA NA NA NA +242.0994335 4.1 242.100 "propyl phenothiazine" NA NA NA NA +242.1575288 0 0 NA NA NA NA NA +243.0525615 0 243.053 "2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid" NA NA NA NA +243.0833935 0 0 NA NA NA NA NA +243.0834388 0 0 NA NA NA NA NA +243.9793221 0 0 NA NA NA NA NA +244.1115767 0 244.112 benzonaphthazepine NA NA NA NA +244.1174697 4.1 244.118 NA NA NA NA NA +244.1538514 0 244.154 "tiglyl carnitine" NA NA NA NA +244.1902331 0 244.190 N-Undecanoylglycine NA NA NA NA +245.0739767 0 0 NA NA NA NA NA +245.1378785 0 245.138 "Oxidized polyethylene" NA NA NA NA +245.1602976 4.1 245.161 "Ethyl N2-acetyl-L-argininate" NA NA NA NA +245.1854877 4.1 245.186 H-LEU-ILE-OH NA NA NA NA +246.1695008 0 246.170 2-Methylbutyroylcarnitine NA NA NA NA +247.1072293 0 0 NA NA NA NA NA +247.1284179 4.0 247.129 Ile-Asp NA NA NA NA +247.1395674 0 247.140 "n-methyl-l-arginine acetate" NA NA NA NA +247.1436174 0 247.144 Nefiracetam NA NA NA NA +247.1728691 0 0 NA NA NA NA NA +248.0704373 0 248.070 tinidazole NA NA NA NA +248.0912398 0 248.091 CPCCOEt NA NA NA NA +248.1317003 4.0 248.131 3-Isocyanatopropyltriethoxysilane NA NA NA NA +248.1469823 0 0 NA NA NA NA NA +248.1487683 0 248.149 3-hydroxybutyrylcarnitine NA NA NA NA +248.2327852 0 0 NA NA NA NA NA +248.90004 0 0 NA NA NA NA NA +248.9589606 0 0 NA NA NA NA NA +249.0605742 4.0 249.060 SCHEMBL6602222 NA NA NA NA +249.1520843 0 0 NA NA NA NA NA +250.038193 0 250.038 "Norepinephrine sulfate" NA NA NA NA +250.0445097 0 0 NA NA NA NA NA +250.0639267 0 250.064 sulfapyridine NA NA NA NA +250.1772789 0 0 NA NA NA NA NA +250.9996472 0 0 NA NA NA NA NA +251.1385179 0 251.139 Heptabarbital NA NA NA NA +251.1806749 0 0 NA NA NA NA NA +251.1848128 0 0 NA NA NA NA NA +252.1566197 0 0 NA NA NA NA NA +252.9875719 0 0 NA NA NA NA NA +252.9900678 0 0 NA NA NA NA NA +252.9967194 0 0 NA NA NA NA NA +253.0670299 0 0 NA NA NA NA NA +253.1276896 0 0 NA NA NA NA NA +254.0081356 0 0 NA NA NA NA NA +254.0088479 0 0 NA NA NA NA NA +254.05987 3.9 254.059 sulfamethoxazole NA NA NA NA +254.1381796 0 254.138 1149-23-1 NA NA NA NA +254.823221 0 0 NA NA NA NA NA +255.0905073 0 255.09 Nitro-phip NA NA NA NA +255.9817228 0 0 NA NA NA NA NA +256.1094667 0 256.109 ZINC100029128 NA NA NA NA +256.1174101 3.9 256.118 mexidol NA NA NA NA +256.8202752 0 0 NA NA NA NA NA +257.1126868 0 257.113 edoxudine NA NA NA NA +257.9802642 0 257.98 "ISOQUINOLINE HYDROIODIDE" NA NA NA NA +258.008128 0 258.008 BARBAN NA NA NA NA +258.1095665 0 258.110 GLYCERYLPHOSPHORYLCHOLINE NA NA NA NA +258.1330441 3.9 258.134 NA NA NA NA NA +258.1694414 3.9 258.170 2-Hexenoylcarnitine NA NA NA NA +258.2786389 0 258.279 "Myristamine oxide" NA NA NA NA +258.8172918 3.9 258.818 Ditellurium NA NA NA NA +258.94573 0 0 NA NA NA NA NA +258.9795245 0 258.98 "Potassium humate" NA NA NA NA +258.9835374 0 0 NA NA NA NA NA +259.282045 0 0 NA NA NA NA NA +260.0651974 0 0 NA NA NA NA NA +260.0652062 0 0 NA NA NA NA NA +260.1487253 0 260.149 SCHEMBL2184931 NA NA NA NA +260.1850951 0 260.185 Hexanoylcarnitine NA NA NA NA +260.814319 0 0 NA NA NA NA NA +261.0541451 0 261.054 4-Thiouridine NA NA NA NA +261.1092011 0 261.109 "pyrazine-2-carboxamide; pyridine-4-carbohydrazide" NA NA NA NA +261.1303289 0 0 NA NA NA NA NA +261.1439907 0 261.144 Leu-Glu NA NA NA NA +261.1884204 0 261.188 "12-(Ethylthio)dodecanoic acid" NA NA NA NA +262.0374511 3.8 262.038 Sulfotyrosine NA NA NA NA +262.0374589 3.8 262.038 Sulfotyrosine NA NA NA NA +262.0622405 3.8 262.063 UNII-KWM30LC1JM NA NA NA NA +262.1214615 0 0 NA NA NA NA NA +262.1279729 0 262.128 O-methylmalonylcarnitine NA NA NA NA +262.1470089 0 0 NA NA NA NA NA +262.164384 3.8 262.165 3-hydroxyisovalerylcarnitine NA NA NA NA +262.1656872 0 262.166 "Pinacidil pyridine N-oxide" NA NA NA NA +262.2524151 3.8 262.253 NA NA NA NA NA +262.8873199 3.8 262.888 "BARIUM NITRATE" NA NA NA NA +262.9584043 0 262.958 "Potassium Urate" NA NA NA NA +263.1313267 0 263.131 "Pirlindole hydrochloride" NA NA NA NA +263.1676796 0 0 NA NA NA NA NA +264.2680532 0 0 NA NA NA NA NA +265.0344534 3.8 265.035 Thoria NA NA NA NA +265.1177259 0 265.118 AFMK NA NA NA NA +266.0104976 0 0 NA NA NA NA NA +266.0330706 3.8 266.034 "Dicamba dimethylamine" NA NA NA NA +266.1210953 0 266.12 1-(2,5-dimethylbenzyl)-1H-indole-2,3-dione NA NA NA NA +266.1511955 3.8 266.150 "2-histidyl-hexahydrobenzoic acid" NA NA NA NA +266.1721459 0 0 NA NA NA NA NA +267.0582241 0 0 NA NA NA NA NA +267.0962387 3.7 267.095 4-(4-benzylphenyl)-1,3-thiazol-2-amine NA NA NA NA +267.1561903 0 0 NA NA NA NA NA +267.1698652 0 267.170 Esatenolol NA NA NA NA +267.1752447 3.7 267.174 87095-76-9 NA NA NA NA +267.9785097 0 0 NA NA NA NA NA +268.1731704 0 0 NA NA NA NA NA +268.1878149 0 0 NA NA NA NA NA +268.1987195 0 0 NA NA NA NA NA +268.2629925 0 0 NA NA NA NA NA +269.0738393 0 269.074 5,5-Diphenyl-2-thiohydantoin NA NA NA NA +269.110245 0 0 NA NA NA NA NA +269.1239023 0 269.124 Razoxane NA NA NA NA +269.125509 0 0 NA NA NA NA NA +269.1356947 0 0 NA NA NA NA NA +270.0547299 3.7 270.056 Alinidine NA NA NA NA +270.1053671 0 0 NA NA NA NA NA +270.1288188 3.7 270.128 Metramac NA NA NA NA +270.1387851 0 0 NA NA NA NA NA +270.9575782 0 0 NA NA NA NA NA +271.074141 0 271.074 3-(Cystein-S-yl)paracetamol NA NA NA NA +271.0919223 0 271.092 "Chloramphenicol alcohol" NA NA NA NA +271.1146878 0 271.115 PD-116124 NA NA NA NA +271.1717747 0 0 NA NA NA NA NA +271.2414733 3.7 271.242 AC1L9HKF NA NA NA NA +271.9643377 0 0 NA NA NA NA NA +271.9766074 0 0 NA NA NA NA NA +272.0200747 0 0 NA NA NA NA NA +272.1850311 0 0 NA NA NA NA NA +272.2578673 0 272.258 Delmopinol NA NA NA NA +272.9546123 0 272.955 "5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid" NA NA NA NA +273.1666932 0 0 NA NA NA NA NA +273.2612473 0 273.26 Beyerene NA NA NA NA +273.9541142 0 0 NA NA NA NA NA +273.9613719 0 0 NA NA NA NA NA +274.2007542 0 0 NA NA NA NA NA +275.0601616 3.6 275.061 Dimethylmyleran NA NA NA NA +275.0649147 0 275.065 "L-Canavanine sulfate" NA NA NA NA +275.2040135 0 0 NA NA NA NA NA +275.9907111 3.6 275.992 ebselen NA NA NA NA +276.1184677 3.6 276.119 glutamylglutamine NA NA NA NA +276.1354985 3.6 276.136 "Isoetharine hydrochloride" NA NA NA NA +276.1435827 0 276.144 Glutarylcarnitine NA NA NA NA +276.1799805 3.6 276.181 NA NA NA NA NA +277.1404834 0 0 NA NA NA NA NA +277.1470146 0 0 NA NA NA NA NA +277.2156094 0 277.216 "2,5-Octadecadiynoic acid" NA NA NA NA +277.9636438 0 0 NA NA NA NA NA +278.2084802 0 0 NA NA NA NA NA +279.0945401 0 0 NA NA NA NA NA +279.1003164 0 279.100 "Pyrimethamine 3-N-oxide" NA NA NA NA +279.1209166 0 279.12 benzo[f]tetraphene NA NA NA NA +279.156299 0 0 NA NA NA NA NA +279.1697083 0 279.170 N-Acetylprocaine NA NA NA NA +279.6855313 0 0 NA NA NA NA NA +280.0914763 0 0 NA NA NA NA NA +280.1384838 3.6 280.139 "Choline ascorbate" NA NA NA NA +280.1537469 0 280.154 METALAXYL NA NA NA NA +280.1595303 0 280.16 "dicyclohexylamine sulfate" NA NA NA NA +280.8371048 0 0 NA NA NA NA NA +280.9961682 0 0 NA NA NA NA NA +280.996189 0 0 NA NA NA NA NA +281.0754047 0 0 NA NA NA NA NA +282.0053655 0 0 NA NA NA NA NA +282.0546836 0 0 NA NA NA NA NA +282.1190618 0 282.119 O(6)-Methyldeoxyguanosine NA NA NA NA +282.119084 0 282.119 O(6)-Methyldeoxyguanosine NA NA NA NA +282.2785424 0 282.279 Laurocapram NA NA NA NA +282.2785649 0 282.279 Laurocapram NA NA NA NA +282.8341862 0 0 NA NA NA NA NA +282.9044385 0 0 NA NA NA NA NA +283.1071135 0 0 NA NA NA NA NA +283.1224094 0 0 NA NA NA NA NA +283.1745213 0 283.175 "HEXAETHYLENE GLYCOL" NA NA NA NA +283.9668358 0 0 NA NA NA NA NA +284.0192883 0 0 NA NA NA NA NA +284.0650984 3.5 284.064 HW-165 NA NA NA NA +284.1098243 0 284.110 AC-265347 NA NA NA NA +284.121015 0 284.121 UNII-PP549Z0645 NA NA NA NA +284.1778978 0 0 NA NA NA NA NA +284.3305769 0 0 NA NA NA NA NA +284.8692108 0 0 NA NA NA NA NA +285.0703282 0 285.07 Ataluren NA NA NA NA +285.0993838 0 285.10 "p-Cresol glucuronide" NA NA NA NA +285.1302635 0 0 NA NA NA NA NA +285.2894297 0 0 NA NA NA NA NA +285.3339387 0 0 NA NA NA NA NA +286.12788 0 0 NA NA NA NA NA +286.1431781 0 286.143 Norcodeine NA NA NA NA +286.2006955 0 286.201 cis-3,4-methylene-heptanoylcarnitine NA NA NA NA +286.3098315 0 286.310 Spisulosine NA NA NA NA +286.9314231 3.5 286.930 "Ammonium iron(3+) hexakis(cyano-C)ferrate(4-)" NA NA NA NA +287.0648658 3.5 287.064 "phosphoribosyl glycinamide" NA NA NA NA +287.0996249 0 287.100 "Antineoplaston AS2-5" NA NA NA NA +287.1465409 3.5 287.146 LMTM NA NA NA NA +287.2037685 0 0 NA NA NA NA NA +287.9923586 0 0 NA NA NA NA NA +288.0600232 0 0 NA NA NA NA NA +288.1029683 0 288.103 "Ethyl 2-[(2-fluorobenzoyl)amino]benzoate" NA NA NA NA +288.1539561 0 0 NA NA NA NA NA +288.2061936 0 0 NA NA NA NA NA +288.2163266 3.5 288.217 octanoylcarnitine NA NA NA NA +288.2163686 3.5 288.217 octanoylcarnitine NA NA NA NA +288.2526968 0 288.253 Prosopinine NA NA NA NA +288.6327524 0 0 NA NA NA NA NA +288.9213841 0 0 NA NA NA NA NA +289.0400838 3.5 289.041 "N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride" NA NA NA NA +289.0489789 0 289.049 Ritipenem NA NA NA NA +289.0633995 3.5 289.064 "10-ethyl-3-nitro-10h-phenothiazine 5-oxide" NA NA NA NA +289.2195522 3.5 289.219 "16-Mercaptohexadecanoic acid" NA NA NA NA +290.0570769 0 0 NA NA NA NA NA +290.1340267 0 290.134 "Ophthalmic acid" NA NA NA NA +290.1381484 0 290.138 norscopolamine NA NA NA NA +290.1592028 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +290.1592136 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +290.1592142 3.4 290.160 3-Methylglutarylcarnitine NA NA NA NA +290.2218283 3.4 290.221 succinylcholine NA NA NA NA +290.9434872 0 0 NA NA NA NA NA +291.026722 0 0 NA NA NA NA NA +291.1413657 0 291.14 "Toluylene blue" NA NA NA NA +291.9645939 0 0 NA NA NA NA NA +292.1434766 3.4 292.144 "DL 204IT" NA NA NA NA +292.9394367 0 0 NA NA NA NA NA +293.0350861 0 0 NA NA NA NA NA +293.0737803 0 293.074 "2-octyl gamma-bromoacetoacetate" NA NA NA NA +293.0973234 3.4 293.098 EDDS NA NA NA NA +294.1541152 0 0 NA NA NA NA NA +294.2397169 0 0 NA NA NA NA NA +294.9364176 0 0 NA NA NA NA NA +294.9925073 3.4 294.992 5-bromdeoxyuridine NA NA NA NA +295.1281795 3.4 295.129 aspartame NA NA NA NA +295.1282155 3.4 295.129 aspartame NA NA NA NA +295.1299891 3.4 295.129 aspartame NA NA NA NA +295.15742 0 0 NA NA NA NA NA +295.2260994 0 295.226 alpha-9(10)-EpODE NA NA NA NA +295.2261049 0 295.226 alpha-9(10)-EpODE NA NA NA NA +295.2261095 0 295.226 alpha-9(10)-EpODE NA NA NA NA +296.1209671 0 296.121 5747-48-8 NA NA NA NA +296.1486149 0 296.149 4-((3-Methoxyphenyl)methyl)-2,2,6,6-tetramethyl-1-oxa-4-aza-2,6-disilacyclohexane NA NA NA NA +296.7401136 0 0 NA NA NA NA NA +297.1242084 3.4 297.123 "Disperse blue 3" NA NA NA NA +297.1537527 0 0 NA NA NA NA NA +297.1955043 0 297.196 2-Hydroxyimipramine NA NA NA NA +298.0961796 0 0 NA NA NA NA NA +298.1618246 0 0 NA NA NA NA NA +299.1094536 3.3 299.110 8-Aminoguanosine NA NA NA NA +300.1547664 0 0 NA NA NA NA NA +300.2010347 0 300.2 "L 640033" NA NA NA NA +300.2162449 0 0 NA NA NA NA NA +300.2162868 0 0 NA NA NA NA NA +300.2890511 0 300.289 Palmitoylethanolamide NA NA NA NA +300.2890882 0 300.289 Palmitoylethanolamide NA NA NA NA +300.972236 0 0 NA NA NA NA NA +301.1175359 0 301.118 Phenmedipham NA NA NA NA +301.1176297 0 301.118 Phenmedipham NA NA NA NA +301.2843405 0 0 NA NA NA NA NA +301.2924876 0 0 NA NA NA NA NA +302.0189757 0 0 NA NA NA NA NA +302.075648 0 0 NA NA NA NA NA +302.075648 0 0 NA NA NA NA NA +302.1016788 3.3 302.101 "BCX 4430" NA NA NA NA +302.1203339 0 0 NA NA NA NA NA +302.1209637 0 0 NA NA NA NA NA +302.1379855 0 302.138 augustine NA NA NA NA +302.2141123 0 302.214 11-CYANOUNDECYLTRIMETHOXYSILANE NA NA NA NA +302.2319302 0 302.232 3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate NA NA NA NA +302.968156 3.3 302.969 Methidathion NA NA NA NA +303.0572995 3.3 303.056 "Levamisole phosphate" NA NA NA NA +303.078971 0 0 NA NA NA NA NA +303.1444702 0 303.144 143114-02-7 NA NA NA NA +303.9872216 0 0 NA NA NA NA NA +304.0726759 0 0 NA NA NA NA NA +304.1384172 0 0 NA NA NA NA NA +304.1499811 0 304.150 Nicotianamine NA NA NA NA +304.1536581 0 304.154 scopolamine NA NA NA NA +304.1747874 0 0 NA NA NA NA NA +304.211193 3.3 304.212 hydroxyoctanoylcarnitine NA NA NA NA +304.2112039 3.3 304.212 hydroxyoctanoylcarnitine NA NA NA NA +304.2992402 0 304.3 Benzododecinium NA NA NA NA +305.0212895 0 0 NA NA NA NA NA +305.0849706 0 0 NA NA NA NA NA +305.2080584 0 0 NA NA NA NA NA +305.3025858 0 0 NA NA NA NA NA +305.9698323 0 0 NA NA NA NA NA +306.101256 0 306.10 Ascorbigen NA NA NA NA +306.1540455 0 0 NA NA NA NA NA +306.2114503 0 0 NA NA NA NA NA +306.305976 0 0 NA NA NA NA NA +306.8510575 3.3 306.852 "SODIUM TRIMETAPHOSPHATE" NA NA NA NA +307.0215606 0 0 NA NA NA NA NA +307.0521926 0 0 NA NA NA NA NA +308.0846131 0 0 NA NA NA NA NA +308.1250617 0 0 NA NA NA NA NA +309.08151 3.2 309.081 monoacetyldiglyceride NA NA NA NA +309.1284061 3.2 309.129 "Tn Antigen" NA NA NA NA +309.226514 3.2 309.228 15545-97-8 NA NA NA NA +309.2376787 0 0 NA NA NA NA NA +310.1278532 0 310.128 "4-NITRO-3-(OCTANOYLOXY)BENZOIC ACID" NA NA NA NA +310.2005226 0 310.201 Metipranolol NA NA NA NA +310.2006165 0 310.201 Metipranolol NA NA NA NA +310.9276177 0 0 NA NA NA NA NA +311.0083243 0 0 NA NA NA NA NA +311.0308967 0 311.031 "Ritipenem sodium salt" NA NA NA NA +311.1231 0 311.123 "phenylalanine glutamate" NA NA NA NA +311.1311899 0 311.13 Cl-amidine NA NA NA NA +311.2039281 0 0 NA NA NA NA NA +311.203985 0 0 NA NA NA NA NA +312.1158639 0 0 NA NA NA NA NA +312.1199516 3.2 312.119 CHEMBL379849 NA NA NA NA +312.1264437 0 0 NA NA NA NA NA +312.129514 0 312.130 N,N-Dimethylguanosine NA NA NA NA +312.1587114 0 312.159 THEBAINE NA NA NA NA +312.2162606 3.2 312.217 NA NA NA NA NA +312.2162693 3.2 312.217 NA NA NA NA NA +312.7816484 0 0 NA NA NA NA NA +313.1191224 0 313.12 SM-8849 NA NA NA NA +313.1232561 0 313.123 64285-73-0 NA NA NA NA +313.1539686 0 313.154 N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine NA NA NA NA +313.2730276 0 313.273 "3-oxopristanic acid" NA NA NA NA +313.3651652 0 0 NA NA NA NA NA +314.2318741 0 314.232 "CIS-4-DECENOYL CARNITINE" NA NA NA NA +314.2319438 0 314.232 "CIS-4-DECENOYL CARNITINE" NA NA NA NA +314.7787098 0 0 NA NA NA NA NA +315.0792018 0 315.08 Cheladrate NA NA NA NA +315.1332167 3.2 315.134 DMCM NA NA NA NA +315.1332272 3.2 315.134 DMCM NA NA NA NA +315.1332416 3.2 315.134 DMCM NA NA NA NA +315.1478659 0 315.148 UNII-884KT10YB7 NA NA NA NA +315.2352582 0 0 NA NA NA NA NA +316.0825357 3.2 316.082 "Carboxy-ptio, potassium salt" NA NA NA NA +316.0912218 3.2 316.092 chlorprothixene NA NA NA NA +316.1359388 0 316.136 Neosaxitoxin NA NA NA NA +316.1747234 0 316.175 "Indicine N-oxide" NA NA NA NA +316.2375249 0 316.238 PAMAQUINE NA NA NA NA +316.2475658 0 316.248 O-decanoyl-R-carnitine NA NA NA NA +316.7757317 0 0 NA NA NA NA NA +317.1151 3.2 317.116 NNGH NA NA NA NA +317.1352385 0 0 NA NA NA NA NA +317.1483817 3.2 317.149 CHEMBL45899 NA NA NA NA +317.2508623 0 317.25 20-Hydroxypregn-4-en-3-one NA NA NA NA +318.1903979 0 0 NA NA NA NA NA +318.2531219 3.1 318.252 Suxethonium NA NA NA NA +318.2996155 0 318.300 phytosphingosine NA NA NA NA +318.7727246 0 0 NA NA NA NA NA +319.1155035 0 0 NA NA NA NA NA +319.1393611 3.1 319.140 His-Tyr NA NA NA NA +319.1645203 0 319.165 Noopept NA NA NA NA +322.2709286 0 0 NA NA NA NA NA +323.1821843 0 323.182 Dioxadet NA NA NA NA +324.0007998 0 324.001 "CGP 37157" NA NA NA NA +324.1022071 3.1 324.103 "creatine citrate" NA NA NA NA +324.1369523 3.1 324.136 "Ritodrine hydrochloride" NA NA NA NA +325.1703469 0 325.17 "HS 37" NA NA NA NA +326.1226889 0 0 NA NA NA NA NA +326.2318752 0 326.232 "nitrolinoleic acid" NA NA NA NA +326.3773927 6.1 326.379 Didecyldimethylammonium NA NA NA NA +327.0031507 0 0 NA NA NA NA NA +327.0073989 3.1 327.008 "Tris(2-chloropropyl) phosphate" NA NA NA NA +327.2006326 0 327.201 "Heptaethylene glycol" NA NA NA NA +327.3807768 0 0 NA NA NA NA NA +328.0938148 3.0 328.095 Robenacoxib NA NA NA NA +328.1019855 0 328.102 Blepharin NA NA NA NA +328.1383466 0 0 NA NA NA NA NA +328.2040246 0 328.204 "C 1997" NA NA NA NA +328.2475429 0 328.248 "10-nitro-9E-octadecenoic acid" NA NA NA NA +328.3840709 0 0 NA NA NA NA NA +328.9159922 0 0 NA NA NA NA NA +329.0044611 0 0 NA NA NA NA NA +329.105294 0 329.105 Girisopam NA NA NA NA +329.1740383 0 329.174 Diisoeugenol NA NA NA NA +329.2508378 0 329.25 "9-cis Retinol Acetate" NA NA NA NA +329.3155654 0 0 NA NA NA NA NA +329.8992807 0 0 NA NA NA NA NA +330.1692566 3.0 330.170 Sinomenine NA NA NA NA +330.2267438 0 0 NA NA NA NA NA +330.2631532 3.0 330.264 UNII-OKW314E976 NA NA NA NA +330.3359157 0 0 NA NA NA NA NA +330.6708769 0 0 NA NA NA NA NA +330.9130369 0 0 NA NA NA NA NA +331.1645074 0 331.165 Z-Pro-prolinal NA NA NA NA +331.3392827 0 0 NA NA NA NA NA +332.0861301 0 332.086 CHEMBL2024184 NA NA NA NA +332.2424199 3.0 332.243 3-hydroxydecanoylcarnitine NA NA NA NA +332.330445 6.0 332.332 Benzyldimethyltetradecylammonium NA NA NA NA +332.948059 0 0 NA NA NA NA NA +333.1437377 0 333.144 CHEMBL298170 NA NA NA NA +333.1437565 0 333.144 CHEMBL298170 NA NA NA NA +333.1665311 6.0 333.165 Spectinomycin NA NA NA NA +333.3338174 0 0 NA NA NA NA NA +333.9671154 3.0 333.968 Oxoplatinum NA NA NA NA +334.0831828 0 334.083 dipyrone NA NA NA NA +334.1113978 6.0 334.113 "Epinephrine bitartrate" NA NA NA NA +334.1390605 0 334.139 gamma-glutamyltryptophan NA NA NA NA +334.1852744 0 0 NA NA NA NA NA +334.2216601 0 0 NA NA NA NA NA +335.2784924 0 0 NA NA NA NA NA +336.2817903 0 0 NA NA NA NA NA +336.3253577 0 0 NA NA NA NA NA +337.0610859 3.0 337.062 "EDTA disodium salt" NA NA NA NA +337.2454179 0 0 NA NA NA NA NA +338.2318306 0 338.232 Decimemide NA NA NA NA +338.3409878 0 338.341 ERUCAMIDE NA NA NA NA +338.7955832 0 0 NA NA NA NA NA +339.0970128 0 0 NA NA NA NA NA +339.1770295 0 0 NA NA NA NA NA +340.1469852 2.9 340.146 864445-54-5 NA NA NA NA +340.20839 2.9 340.209 Bursin NA NA NA NA +340.2474313 0 0 NA NA NA NA NA +341.1376177 0 341.138 8-Prenylnaringenin NA NA NA NA +341.1382905 0 341.138 8-Prenylnaringenin NA NA NA NA +341.1798411 2.9 341.179 SCHEMBL14359662 NA NA NA NA +341.304276 0 0 NA NA NA NA NA +342.1409216 0 342.141 CTK4B5954 NA NA NA NA +342.1553099 2.9 342.156 tryptophylhistidine NA NA NA NA +342.2055869 0 342.206 PIPERNONALINE NA NA NA NA +342.263116 2.9 342.264 dodecenoylcarnitine NA NA NA NA +342.2631348 2.9 342.264 dodecenoylcarnitine NA NA NA NA +342.3076148 0 0 NA NA NA NA NA +343.0264004 0 0 NA NA NA NA NA +343.0474099 0 0 NA NA NA NA NA +343.15862 0 0 NA NA NA NA NA +343.2089131 0 0 NA NA NA NA NA +343.2665369 0 0 NA NA NA NA NA +343.2948053 0 343.295 SCHEMBL3174603 NA NA NA NA +344.1332133 0 344.133 "2-[(4-aminobenzoyl)amino]-n,n,n-triethylethanaminium bromide" NA NA NA NA +344.2271367 0 0 NA NA NA NA NA +344.2787847 0 344.279 Lauroylcarnitine NA NA NA NA +344.298051 0 344.298 N-(2-sulfanylethyl)octadecanamide NA NA NA NA +344.3151791 2.9 344.316 "Monoethanolamine oleate" NA NA NA NA +344.8729302 0 0 NA NA NA NA NA +345.1284663 0 345.128 CHEMBL1963247 NA NA NA NA +345.1356293 2.9 345.135 "7-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid" NA NA NA NA +345.2028518 0 0 NA NA NA NA NA +345.2304738 0 345.23 "Glycerol trivalerate" NA NA NA NA +345.2820964 0 0 NA NA NA NA NA +346.008679 0 346.009 "Ferric EDTA" NA NA NA NA +346.3307854 0 0 NA NA NA NA NA +347.3148314 0 0 NA NA NA NA NA +347.3341482 0 0 NA NA NA NA NA +348.721643 0 0 NA NA NA NA NA +349.1385915 2.9 349.140 GW801372X NA NA NA NA +349.197755 0 0 NA NA NA NA NA +349.2940535 0 0 NA NA NA NA NA +350.0838475 0 350.084 NA NA NA NA NA +350.8978808 0 0 NA NA NA NA NA +351.0871865 2.8 351.086 Alteichin NA NA NA NA +352.1648019 0 352.165 Trp-Phe NA NA NA NA +352.304946 0 0 NA NA NA NA NA +352.3202607 0 0 NA NA NA NA NA +353.055178 2.8 353.056 UNII-MB7S05DTHO NA NA NA NA +353.168014 0 353.168 3-(3-Quinuclidinyloxymethyl)-10-methyl-10H-phenothiazine NA NA NA NA +353.228958 0 0 NA NA NA NA NA +353.2290581 0 0 NA NA NA NA NA +354.1263178 5.6 354.128 Sutezolid NA NA NA NA +354.284274 0 0 NA NA NA NA NA +354.9299303 0 0 NA NA NA NA NA +355.1294054 0 0 NA NA NA NA NA +355.9490028 0 355.949 "FR 78844" NA NA NA NA +356.1226043 2.8 356.124 CFM-5 NA NA NA NA +356.1460823 2.8 356.145 AC1O0V0S NA NA NA NA +356.2787893 0 356.279 dimethylsphingosine NA NA NA NA +356.3515464 0 356.352 "Arachidoyl Ethanolamide" NA NA NA NA +356.9466379 0 0 NA NA NA NA NA +357.1511424 0 357.15 1038915-64-8 NA NA NA NA +357.2111017 0 0 NA NA NA NA NA +357.2820759 0 0 NA NA NA NA NA +358.2063785 5.6 358.208 e-64 NA NA NA NA +358.25801 0 0 NA NA NA NA NA +358.2943909 0 0 NA NA NA NA NA +358.3671462 0 0 NA NA NA NA NA +358.9307732 0 0 NA NA NA NA NA +359.0429814 0 359.043 "Edetate trisodium" NA NA NA NA +359.2977319 0 0 NA NA NA NA NA +359.314809 0 359.315 1-stearoylglycerol NA NA NA NA +359.370506 0 0 NA NA NA NA NA +360.2736503 0 360.274 3-[(2-hydroxydodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate NA NA NA NA +362.8829771 0 0 NA NA NA NA NA +362.9425683 0 0 NA NA NA NA NA +363.0919258 0 363.092 7-O-Galloyl-D-sedoheptulose NA NA NA NA +363.142976 2.8 363.144 5Z-7-Oxozeaenol NA NA NA NA +363.2158102 0 363.216 Humulone NA NA NA NA +364.2191044 0 0 NA NA NA NA NA +365.104586 2.7 365.104 Ritrosulfan NA NA NA NA +365.1351411 0 0 NA NA NA NA NA +365.173245 2.7 365.174 cyclofenil NA NA NA NA +365.2766766 0 0 NA NA NA NA NA +366.0577322 5.5 366.056 SCHEMBL8206828 NA NA NA NA +366.1079997 0 366.108 NSC685125 NA NA NA NA +366.263005 2.7 366.264 NA NA NA NA NA +366.2799564 2.7 366.279 AC1NSYJP NA NA NA NA +366.9123567 0 0 NA NA NA NA NA +367.0610501 0 0 NA NA NA NA NA +367.1491249 0 367.149 2-Iodohexadecanal NA NA NA NA +367.1491556 0 367.149 2-Iodohexadecanal NA NA NA NA +367.1491562 0 367.149 2-Iodohexadecanal NA NA NA NA +367.2082844 0 0 NA NA NA NA NA +367.3032639 0 0 NA NA NA NA NA +367.9754812 0 0 NA NA NA NA NA +367.9905189 0 367.991 "Sodium ferric EDTA" NA NA NA NA +368.1524818 0 368.152 Desmethylazelastine NA NA NA NA +368.2787187 0 368.279 tetradecadienoylcarnitine NA NA NA NA +368.9595003 0 0 NA NA NA NA NA +369.111309 0 369.111 "penicilloyl V" NA NA NA NA +369.282068 0 0 NA NA NA NA NA +370.1211496 0 0 NA NA NA NA NA +370.2943194 2.7 370.295 myristoleoylcarnitine NA NA NA NA +370.2943868 2.7 370.295 myristoleoylcarnitine NA NA NA NA +370.7346893 0 0 NA NA NA NA NA +370.7401219 0 0 NA NA NA NA NA +371.1304063 0 371.13 "MORANTEL TARTRATE SALT" NA NA NA NA +371.2267208 0 0 NA NA NA NA NA +371.2976458 0 0 NA NA NA NA NA +371.2977024 0 0 NA NA NA NA NA +371.3260377 0 0 NA NA NA NA NA +372.0657315 0 372.066 Metcarbatone NA NA NA NA +372.1577615 0 372.158 200484-11-3 NA NA NA NA +372.2300675 0 372.230 Ganglerone NA NA NA NA +372.3100071 2.7 372.311 Myristoylcarnitine NA NA NA NA +372.3293676 0 0 NA NA NA NA NA +372.3463975 0 0 NA NA NA NA NA +372.3464179 0 0 NA NA NA NA NA +372.7371885 0 0 NA NA NA NA NA +373.1609651 0 373.16 "B 800" NA NA NA NA +373.2704958 2.7 373.269 "Sa 50" NA NA NA NA +373.3133461 0 0 NA NA NA NA NA +373.3497709 0 0 NA NA NA NA NA +374.1545683 5.3 374.153 SCHEMBL8500260 NA NA NA NA +374.3020946 0 0 NA NA NA NA NA +374.3256954 0 0 NA NA NA NA NA +374.3620456 0 0 NA NA NA NA NA +374.7342243 0 0 NA NA NA NA NA +375.1570107 0 0 NA NA NA NA NA +375.2497516 0 0 NA NA NA NA NA +375.3653307 0 0 NA NA NA NA NA +376.2530963 0 0 NA NA NA NA NA +376.3177517 0 0 NA NA NA NA NA +376.7312275 0 0 NA NA NA NA NA +376.911833 0 0 NA NA NA NA NA +377.3253336 0 0 NA NA NA NA NA +378.239539 0 0 NA NA NA NA NA +378.9285215 0 0 NA NA NA NA NA +379.2480404 0 379.248 1,9-DIDEOXYFORSKOLIN NA NA NA NA +379.3045807 0 0 NA NA NA NA NA +380.0943279 0 0 NA NA NA NA NA +380.1424869 0 380.142 AZD1208 NA NA NA NA +380.2551504 2.6 380.256 "Sphingosine 1-phosphate" NA NA NA NA +381.2506071 0 381.251 "Fen Phen" NA NA NA NA +382.0210555 0 0 NA NA NA NA NA +382.8362663 0 0 NA NA NA NA NA +383.1151691 0 0 NA NA NA NA NA +384.1141359 2.6 384.115 Succinyladenosine NA NA NA NA +384.1732061 2.6 384.172 MMB-FUBINACA NA NA NA NA +385.0836243 0 0 NA NA NA NA NA +385.1764904 0 385.176 Toborinone NA NA NA NA +385.1824624 2.6 385.181 AC1L9Z8Y NA NA NA NA +385.206005 0 0 NA NA NA NA NA +385.2916026 0 0 NA NA NA NA NA +388.2532791 0 0 NA NA NA NA NA +388.304892 0 388.305 2-Hydroxymyristoylcarnitine NA NA NA NA +388.7110649 0 0 NA NA NA NA NA +389.1617892 0 389.16 Azt-cds NA NA NA NA +389.2565472 2.6 389.258 Galeterone NA NA NA NA +389.9724627 0 0 NA NA NA NA NA +390.6556783 0 0 NA NA NA NA NA +391.2834548 2.6 391.284 "3beta,7alpha-Dihydroxychol-5-en-24-oic Acid" NA NA NA NA +392.0724601 0 0 NA NA NA NA NA +392.1071187 2.6 392.106 Tonabersat NA NA NA NA +392.7477948 0 0 NA NA NA NA NA +393.3079634 0 0 NA NA NA NA NA +394.0736214 5.1 394.072 LORZAFONE NA NA NA NA +394.104146 2.5 394.103 Rubitecan NA NA NA NA +394.2942951 2.5 394.295 "Perhexiline maleate" NA NA NA NA +394.3112524 0 0 NA NA NA NA NA +395.1327478 0 395.133 Aloesin NA NA NA NA +395.2759014 0 0 NA NA NA NA NA +396.1360909 0 0 NA NA NA NA NA +396.3099674 2.5 396.311 9,12-Hexadecadienoylcarnitine NA NA NA NA +396.3311005 0 0 NA NA NA NA NA +397.1101932 5.0 397.112 Andenogen NA NA NA NA +397.2939511 2.5 397.295 "Pgf2alpha isopropyl ester" NA NA NA NA +397.3344487 0 0 NA NA NA NA NA +398.1524415 2.5 398.151 Radiprodil NA NA NA NA +398.1929268 0 0 NA NA NA NA NA +398.2973061 0 0 NA NA NA NA NA +398.3255652 0 398.326 9-Hexadecenoylcarnitine NA NA NA NA +398.3256479 0 398.326 9-Hexadecenoylcarnitine NA NA NA NA +399.1554566 0 399.155 "Bbb acyclonucleoside" NA NA NA NA +399.2497728 0 399.250 "Tris(2-butoxyethyl) phosphate" NA NA NA NA +399.3572768 0 0 NA NA NA NA NA +400.1680831 0 400.168 1352608-82-2 NA NA NA NA +400.2530941 0 0 NA NA NA NA NA +400.341326 2.5 400.342 D-Palmitylcarnitine NA NA NA NA +400.3605817 0 400.36 Olesoxime NA NA NA NA +400.3776485 0 0 NA NA NA NA NA +401.1712755 2.5 401.170 AC1Q5VJI NA NA NA NA +401.2610238 2.5 401.260 Peramivir NA NA NA NA +401.3445694 0 0 NA NA NA NA NA +401.3810161 0 0 NA NA NA NA NA +402.2324978 0 0 NA NA NA NA NA +403.0088991 0 0 NA NA NA NA NA +403.23581 0 0 NA NA NA NA NA +404.0102686 5.0 404.012 V-165 NA NA NA NA +404.8182238 0 0 NA NA NA NA NA +406.1630883 2.5 406.162 "Oxycodone hydrochloride trihydrate" NA NA NA NA +407.0655695 4.9 407.064 "1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate)" NA NA NA NA +408.8563507 0 0 NA NA NA NA NA +411.0394765 2.4 411.040 "Fentin acetate" NA NA NA NA +412.2085999 0 412.209 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine NA NA NA NA +412.2836537 0 412.284 Fesoterodine NA NA NA NA +412.8610566 0 0 NA NA NA NA NA +412.888463 0 0 NA NA NA NA NA +413.13605 2.4 413.135 Nigrosin NA NA NA NA +413.1772828 0 0 NA NA NA NA NA +413.2119279 2.4 413.211 ADAPALENE NA NA NA NA +414.139327 0 0 NA NA NA NA NA +414.1473403 2.4 414.148 Obatoclax NA NA NA NA +414.299337 2.4 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +414.299396 2.4 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +414.2995012 0 414.300 N-(Retinoyl)-DL-leucine NA NA NA NA +414.3205243 0 414.321 hydroxyhexadecenoylcarnitine NA NA NA NA +414.7608504 2.4 414.760 Kalimagnesia NA NA NA NA +415.0822715 0 0 NA NA NA NA NA +415.1506333 2.4 415.150 Norcycline NA NA NA NA +415.1516929 4.8 415.150 Norcycline NA NA NA NA +415.252907 4.8 415.251 Tfc-612 NA NA NA NA +415.281043 2.4 415.282 "Sodium Ursodeoxycholate" NA NA NA NA +415.3027175 0 0 NA NA NA NA NA +415.3027311 0 0 NA NA NA NA NA +415.3238231 0 0 NA NA NA NA NA +416.1906025 4.8 416.189 Rupatadine NA NA NA NA +416.2117945 0 0 NA NA NA NA NA +416.3150476 0 0 NA NA NA NA NA +418.2638074 0 0 NA NA NA NA NA +419.2758705 0 0 NA NA NA NA NA +421.2317051 2.4 421.233 HEXOPRENALINE NA NA NA NA +421.3392049 0 0 NA NA NA NA NA +422.1499246 0 0 NA NA NA NA NA +422.1565704 2.4 422.156 UNII-NUM111M552 NA NA NA NA +422.3255961 0 0 NA NA NA NA NA +422.342506 0 0 NA NA NA NA NA +423.1598001 4.7 423.158 "quinine sulfate" NA NA NA NA +423.2344757 2.4 423.235 CHEMBL244464 NA NA NA NA +423.2741412 0 423.274 "monoketocholic acid" NA NA NA NA +424.2378099 0 0 NA NA NA NA NA +424.341286 2.4 424.342 Linoleoylcarnitine NA NA NA NA +424.9907641 0 0 NA NA NA NA NA +425.2137299 0 0 NA NA NA NA NA +425.3445615 0 0 NA NA NA NA NA +425.9189646 0 0 NA NA NA NA NA +426.3569402 2.3 426.358 "Elaidic carnitine" NA NA NA NA +427.3020842 0 427.302 Leupeptin NA NA NA NA +427.3602008 0 427.36 7-Oxostigmasterol NA NA NA NA +427.3885281 0 0 NA NA NA NA NA +428.305455 0 0 NA NA NA NA NA +428.3725545 0 428.373 stearoylcarnitine NA NA NA NA +428.6987062 0 0 NA NA NA NA NA +429.2602599 2.3 429.261 "Sodium 12-Oxochenodeoxycholate" NA NA NA NA +429.3177089 0 0 NA NA NA NA NA +429.3758383 0 0 NA NA NA NA NA +430.1698938 2.3 430.169 "StemRegenin 1" NA NA NA NA +430.294242 2.3 430.295 Pta-OM NA NA NA NA +430.3881692 0 0 NA NA NA NA NA +430.6957195 0 0 NA NA NA NA NA +431.1731921 0 431.173 "Ly 311727" NA NA NA NA +431.3915028 0 0 NA NA NA NA NA +432.2794033 0 0 NA NA NA NA NA +432.309908 0 0 NA NA NA NA NA +432.3099594 0 0 NA NA NA NA NA +432.6927654 0 0 NA NA NA NA NA +433.2827213 0 0 NA NA NA NA NA +433.3131971 0 0 NA NA NA NA NA +434.1904841 0 434.19 CICLOFENAZINE NA NA NA NA +434.6898172 0 0 NA NA NA NA NA +435.1252156 0 0 NA NA NA NA NA +436.6867812 0 0 NA NA NA NA NA +437.0642236 0 0 NA NA NA NA NA +438.1304237 0 438.13 "Cimetropium Bromide" NA NA NA NA +440.2398161 0 0 NA NA NA NA NA +440.2762321 0 0 NA NA NA NA NA +440.3572692 0 0 NA NA NA NA NA +441.2966141 0 0 NA NA NA NA NA +441.3201473 4.5 441.318 AC1L1J9U NA NA NA NA +441.3606244 0 0 NA NA NA NA NA +442.9808571 0 0 NA NA NA NA NA +443.2394236 0 0 NA NA NA NA NA +444.3310936 0 0 NA NA NA NA NA +445.2871896 2.2 445.286 AC1L2VFN NA NA NA NA +446.2586819 0 0 NA NA NA NA NA +447.105879 0 0 NA NA NA NA NA +447.1330641 0 447.133 Febantel NA NA NA NA +447.9309677 0 0 NA NA NA NA NA +448.3047707 0 0 NA NA NA NA NA +448.304807 0 0 NA NA NA NA NA +448.3412161 2.2 448.342 "ESCULEOGENIN A" NA NA NA NA +448.6667016 0 0 NA NA NA NA NA +449.3704369 0 0 NA NA NA NA NA +450.3204635 2.2 450.321 "Glycoursodeoxycholic acid" NA NA NA NA +450.3205343 0 450.321 "Glycoursodeoxycholic acid" NA NA NA NA +451.3237882 0 0 NA NA NA NA NA +452.2398583 0 0 NA NA NA NA NA +452.2762319 0 0 NA NA NA NA NA +452.7364297 0 0 NA NA NA NA NA +453.2381261 0 453.24 "Alfentanil hydrochloride" NA NA NA NA +454.2555222 2.2 454.257 DHPC NA NA NA NA +454.291934 2.2 454.293 P-1110 NA NA NA NA +454.3729132 0 0 NA NA NA NA NA +454.3882061 0 0 NA NA NA NA NA +455.2951812 0 0 NA NA NA NA NA +455.3333725 0 0 NA NA NA NA NA +456.3310252 0 0 NA NA NA NA NA +456.7096842 0 0 NA NA NA NA NA +457.3490609 0 0 NA NA NA NA NA +458.3467156 0 0 NA NA NA NA NA +458.3467224 0 0 NA NA NA NA NA +459.2788732 0 459.28 AM-36 NA NA NA NA +459.3499516 0 459.35 Baccatin NA NA NA NA +460.2379915 4.3 460.236 NA NA NA NA NA +460.2811563 2.2 460.280 "BW A868C" NA NA NA NA +460.967477 0 0 NA NA NA NA NA +462.2900035 4.3 462.292 Verdamicin NA NA NA NA +462.9644995 0 0 NA NA NA NA NA +463.1054419 0 463.105 "Eletriptan hydrobromide" NA NA NA NA +463.2318008 0 463.232 "hydrocortisone hemisuccinate" NA NA NA NA +463.3020178 0 0 NA NA NA NA NA +464.190569 0 464.191 "Dihydronorcodeine 6-glucuronide" NA NA NA NA +464.2819063 0 464.28 PE(17:2(9Z,12Z)/0:0) NA NA NA NA +465.1938897 0 465.194 "Basic Red 1:1" NA NA NA NA +466.1961979 4.3 466.198 Acalabrutinib NA NA NA NA +466.3153644 2.1 466.316 "Glycocholic acid" NA NA NA NA +467.3002997 0 467.300 Kummel NA NA NA NA +468.3076241 0 468.308 1-Myristoyl-sn-glycero-3-phosphocholine NA NA NA NA +468.3885873 0 0 NA NA NA NA NA +468.3885885 0 0 NA NA NA NA NA +469.3108811 0 0 NA NA NA NA NA +470.3142326 0 0 NA NA NA NA NA +471.1977686 0 0 NA NA NA NA NA +472.3024094 2.1 472.303 "Sodium glycochenodeoxycholate" NA NA NA NA +473.343944 0 0 NA NA NA NA NA +473.3439766 0 0 NA NA NA NA NA +474.830139 0 0 NA NA NA NA NA +475.1319743 0 0 NA NA NA NA NA +476.2738784 0 0 NA NA NA NA NA +476.2762526 0 0 NA NA NA NA NA +476.3056271 4.2 476.308 CHEBI:7528 NA NA NA NA +477.3089155 0 0 NA NA NA NA NA +478.1963078 0 0 NA NA NA NA NA +478.291932 2.1 478.293 LPE(18:2) NA NA NA NA +478.3263453 0 0 NA NA NA NA NA +479.2952527 2.1 479.294 NA NA NA NA NA +479.3299045 0 0 NA NA NA NA NA +480.2119733 2.1 480.213 nicardipine NA NA NA NA +480.298525 0 0 NA NA NA NA NA +480.3075597 0 480.308 LysoPE(18:1/0:0) NA NA NA NA +480.3439723 2.1 480.345 PC(O-16:1(11Z)/0:0) NA NA NA NA +481.1233938 0 0 NA NA NA NA NA +481.3110173 0 0 NA NA NA NA NA +481.3472433 4.2 481.349 Dfdm-calcitriol NA NA NA NA +482.323238 2.1 482.324 1-pentadecanoyl-sn-glycero-3-phosphocholine NA NA NA NA +482.3232858 2.1 482.324 1-pentadecanoyl-sn-glycero-3-phosphocholine NA NA NA NA +482.359635 0 482.360 1-hexadecyl-sn-glycero-3-phosphocholine NA NA NA NA +482.8310988 0 0 NA NA NA NA NA +483.1390832 0 0 NA NA NA NA NA +483.3264798 0 0 NA NA NA NA NA +483.3265541 0 0 NA NA NA NA NA +483.3283807 0 0 NA NA NA NA NA +483.3628544 0 0 NA NA NA NA NA +484.3835281 0 0 NA NA NA NA NA +485.0874001 0 0 NA NA NA NA NA +485.3868133 0 0 NA NA NA NA NA +486.6572337 0 0 NA NA NA NA NA +487.2302986 0 487.230 Apadenoson NA NA NA NA +488.2972819 2.0 488.298 "Sodium glycocholate" NA NA NA NA +488.3573417 0 0 NA NA NA NA NA +488.6543324 0 0 NA NA NA NA NA +489.3134395 0 0 NA NA NA NA NA +489.8149156 0 0 NA NA NA NA NA +490.2848843 0 0 NA NA NA NA NA +490.2895304 0 0 NA NA NA NA NA +490.6513889 0 0 NA NA NA NA NA +491.2927735 2.0 491.294 NSC166454 NA NA NA NA +492.3005031 2.0 492.302 UNII-MET7ZRB8Y7 NA NA NA NA +492.6484613 0 0 NA NA NA NA NA +494.2843956 0 0 NA NA NA NA NA +494.3232863 2.0 494.324 2-palmitoleoyl-GPC NA NA NA NA +494.6454184 0 0 NA NA NA NA NA +494.8418949 0 0 NA NA NA NA NA +495.32661 0 0 NA NA NA NA NA +496.3299124 0 496.33 Sabine NA NA NA NA +496.3388517 0 496.339 1-Palmitoyl-sn-glycero-3-phosphocholine NA NA NA NA +497.2348418 4.0 497.233 "Betamethasone 17-benzoate" NA NA NA NA +497.3421411 0 0 NA NA NA NA NA +498.3452392 0 0 NA NA NA NA NA +499.3464485 0 0 NA NA NA NA NA +500.273868 0 0 NA NA NA NA NA +500.2762264 0 0 NA NA NA NA NA +501.2771064 0 0 NA NA NA NA NA +501.3752191 0 0 NA NA NA NA NA +502.2919588 2.0 502.293 LPE(20:4) NA NA NA NA +502.325851 0 0 NA NA NA NA NA +502.3260801 0 0 NA NA NA NA NA +502.3729146 0 0 NA NA NA NA NA +503.2952364 0 0 NA NA NA NA NA +503.3761857 0 0 NA NA NA NA NA +504.3051466 0 0 NA NA NA NA NA +504.3075045 0 504.308 LysoPE(0:0/20:3(11Z,14Z,17Z)) NA NA NA NA +506.3160917 0 0 NA NA NA NA NA +506.3595088 0 506.360 PC(P-18:1(9Z)/0:0) NA NA NA NA +508.3387726 0 508.339 PE(20:1(11Z)/0:0) NA NA NA NA +508.3752192 2.0 508.376 PC(O-18:1(11Z)/0:0) NA NA NA NA +509.3421394 0 509.34 YIC-C8-434 NA NA NA NA +509.3784997 0 0 NA NA NA NA NA +510.3544887 2.0 510.355 LysoPE(0:0/20:0) NA NA NA NA +511.3264665 3.9 511.324 CVS-1123 NA NA NA NA +511.3577934 0 0 NA NA NA NA NA +512.3337557 0 512.334 1-octadecyl-glycero-3-phosphoserine NA NA NA NA +512.3337678 0 512.334 1-octadecyl-glycero-3-phosphoserine NA NA NA NA +513.3370263 0 0 NA NA NA NA NA +513.3370496 0 0 NA NA NA NA NA +516.3051806 0 0 NA NA NA NA NA +517.3084137 1.9 517.309 Thymocartin NA NA NA NA +518.3207683 0 0 NA NA NA NA NA +518.3232405 1.9 518.324 LPC(18:3) NA NA NA NA +518.9260165 0 0 NA NA NA NA NA +519.3240896 0 0 NA NA NA NA NA +519.3265232 0 0 NA NA NA NA NA +520.3274467 0 520.33 Asi-222 NA NA NA NA +520.3317961 0 520.33 Asi-222 NA NA NA NA +520.3387895 0 520.339 LPC(18:2) NA NA NA NA +520.3387947 0 520.339 LPC(18:2) NA NA NA NA +520.9231448 0 0 NA NA NA NA NA +521.3351001 0 0 NA NA NA NA NA +521.342125 0 521.34 NA NA NA NA NA +521.3423002 0 521.34 NA NA NA NA NA +522.2535411 0 0 NA NA NA NA NA +522.255713 0 0 NA NA NA NA NA +522.3452592 0 0 NA NA NA NA NA +522.3545086 0 522.355 LysoPC(18:1(11Z)) NA NA NA NA +523.3470016 0 0 NA NA NA NA NA +523.3578519 0 0 NA NA NA NA NA +524.2737105 1.9 524.275 Calcimycin NA NA NA NA +524.3612134 0 0 NA NA NA NA NA +524.3701331 1.9 524.371 "Platelet activating factor" NA NA NA NA +524.3701788 1.9 524.371 "Platelet activating factor" NA NA NA NA +525.3628407 0 0 NA NA NA NA NA +525.3734153 0 0 NA NA NA NA NA +525.3734877 0 0 NA NA NA NA NA +526.2637973 0 526.264 "Carbetapentane citrate" NA NA NA NA +526.2869912 1.9 526.288 DESMOSINE NA NA NA NA +526.2918984 1.9 526.293 "lysoPE 22:6" NA NA NA NA +526.3768243 0 0 NA NA NA NA NA +527.2951977 0 0 NA NA NA NA NA +528.3074308 1.9 528.308 LysoPE(0:0/22:5(7Z,10Z,13Z,16Z,19Z)) NA NA NA NA +528.4096835 0 0 NA NA NA NA NA +529.4130948 0 0 NA NA NA NA NA +530.3206828 0 0 NA NA NA NA NA +530.357176 0 0 NA NA NA NA NA +531.2563963 5.6 531.259 "Miotoxin A" NA NA NA NA +531.2732083 1.9 531.274 "GLYCEROL PHENYLBUTYRATE" NA NA NA NA +532.3364423 5.6 532.339 PC(19:3(10Z,13Z,16Z)/0:0) NA NA NA NA +532.383459 0 0 NA NA NA NA NA +533.339659 0 0 NA NA NA NA NA +533.3396984 0 0 NA NA NA NA NA +534.2947167 0 0 NA NA NA NA NA +534.311102 0 0 NA NA NA NA NA +534.3156681 0 0 NA NA NA NA NA +534.3156833 0 0 NA NA NA NA NA +535.2975072 0 535.30 NA NA NA NA NA +535.3190179 0 0 NA NA NA NA NA +536.2929954 0 0 NA NA NA NA NA +540.3051274 0 0 NA NA NA NA NA +540.3650678 0 0 NA NA NA NA NA +540.3650749 0 0 NA NA NA NA NA +540.9080222 0 0 NA NA NA NA NA +542.3208926 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +542.3209641 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +542.3232675 1.8 542.322 Dimethyl-PGE2-pbase NA NA NA NA +542.4253758 0 0 NA NA NA NA NA +543.3241345 0 0 NA NA NA NA NA +543.3266164 0 0 NA NA NA NA NA +544.3364685 5.5 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +544.3387588 0 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +544.3389638 0 544.339 PC(20:4(5Z,8Z,11Z,14Z)/0:0) NA NA NA NA +545.3398194 0 545.340 CHEMBL2216773 NA NA NA NA +545.3422452 3.7 545.340 CHEMBL2216773 NA NA NA NA +545.34237 3.7 545.340 CHEMBL2216773 NA NA NA NA +546.2556868 5.5 546.253 "Testosterone mustard" NA NA NA NA +546.3430429 0 0 NA NA NA NA NA +546.3456004 0 0 NA NA NA NA NA +546.3520522 0 0 NA NA NA NA NA +546.3521299 0 0 NA NA NA NA NA +546.35455 0 546.355 1-meadoyl-glycero-3-phosphocholine NA NA NA NA +546.3991135 0 0 NA NA NA NA NA +546.6129316 0 0 NA NA NA NA NA +547.3554569 1.8 547.356 UNC0642 NA NA NA NA +547.3579027 3.7 547.356 UNC0642 NA NA NA NA +547.4025665 0 0 NA NA NA NA NA +548.2738639 0 0 NA NA NA NA NA +548.3337029 0 0 NA NA NA NA NA +548.3586826 0 0 NA NA NA NA NA +548.3611401 0 0 NA NA NA NA NA +548.3701658 1.8 548.371 LPC(20:2) NA NA NA NA +548.6100192 0 0 NA NA NA NA NA +549.1108116 3.6 549.109 "PANTOYLTAURINE CALCIUM SALT" NA NA NA NA +549.3734833 0 0 NA NA NA NA NA +550.6070808 0 0 NA NA NA NA NA +551.1265115 0 0 NA NA NA NA NA +552.6040835 0 0 NA NA NA NA NA +555.3526824 0 0 NA NA NA NA NA +558.2768745 0 0 NA NA NA NA NA +558.2945521 1.8 558.296 PD-140723 NA NA NA NA +559.2973047 0 0 NA NA NA NA NA +560.3102664 0 0 NA NA NA NA NA +560.3267218 0 0 NA NA NA NA NA +561.3135445 0 0 NA NA NA NA NA +562.3259452 0 0 NA NA NA NA NA +564.1845966 0 0 NA NA NA NA NA +564.3050441 0 0 NA NA NA NA NA +564.3579984 0 0 NA NA NA NA NA +565.3613057 0 0 NA NA NA NA NA +566.3207666 0 0 NA NA NA NA NA +567.3241392 0 0 NA NA NA NA NA +568.3235271 0 568.324 1,2-didecanoyl-sn-glycero-3-phosphoserine NA NA NA NA +568.3364427 5.3 568.339 "lysoPC 22:6" NA NA NA NA +568.3387609 0 568.339 "lysoPC 22:6" NA NA NA NA +568.5369739 0 0 NA NA NA NA NA +568.7877813 0 0 NA NA NA NA NA +569.0386232 0 0 NA NA NA NA NA +569.3268044 0 0 NA NA NA NA NA +569.3397365 0 0 NA NA NA NA NA +569.3421194 0 0 NA NA NA NA NA +570.22166 0 0 NA NA NA NA NA +570.3422327 3.5 570.340 AZD8848 NA NA NA NA +570.351984 0 0 NA NA NA NA NA +570.3544048 1.8 570.355 1-osbondoyl-glycero-3-phosphocholine NA NA NA NA +571.2249113 0 0 NA NA NA NA NA +571.357732 3.5 571.356 Arg-Val-Pro-Ser-Leu NA NA NA NA +572.2188811 0 0 NA NA NA NA NA +572.333692 0 0 NA NA NA NA NA +572.3700348 1.7 572.371 LPC(22:4) NA NA NA NA +572.4359112 0 0 NA NA NA NA NA +572.5103905 0 0 NA NA NA NA NA +572.7109924 0 0 NA NA NA NA NA +572.9113581 0 0 NA NA NA NA NA +573.1118219 0 0 NA NA NA NA NA +573.3734212 0 0 NA NA NA NA NA +575.2826739 3.5 575.285 Cotyledoside NA NA NA NA +576.2585171 0 0 NA NA NA NA NA +576.2793448 0 576.28 aap10 NA NA NA NA +576.8845436 0 0 NA NA NA NA NA +578.3372491 0 0 NA NA NA NA NA +578.8817625 0 0 NA NA NA NA NA +579.2919647 0 0 NA NA NA NA NA +581.3074655 0 0 NA NA NA NA NA +582.2946444 0 0 NA NA NA NA NA +583.2541777 1.7 583.255 Azelnidipine NA NA NA NA +584.2925667 0 0 NA NA NA NA NA +585.2958623 0 585.296 Linetastine NA NA NA NA +586.3082292 0 0 NA NA NA NA NA +587.3115401 0 0 NA NA NA NA NA +588.3144901 0 0 NA NA NA NA NA +590.243091 0 0 NA NA NA NA NA +590.3207696 0 0 NA NA NA NA NA +590.4253347 0 0 NA NA NA NA NA +591.3167858 0 0 NA NA NA NA NA +591.324063 1.7 591.325 Boc-Val-Pro-Arg-pNA NA NA NA NA +591.4286909 0 0 NA NA NA NA NA +592.3364144 3.4 592.334 "Gluten Exorphin C" NA NA NA NA +593.3323985 0 593.332 "Aplysiatoxin, 17-debromo-" NA NA NA NA +594.3519497 5.0 594.349 "Destruxin E" NA NA NA NA +594.3756219 0 594.376 POV-PC NA NA NA NA +595.3480399 0 595.35 UNII-9B7H0SD1GU NA NA NA NA +595.3789423 1.7 595.378 Norminest NA NA NA NA +596.288804 1.7 596.290 A-155704 NA NA NA NA +596.6232016 0 0 NA NA NA NA NA +598.2639687 0 0 NA NA NA NA NA +599.249097 0 0 NA NA NA NA NA +600.2595041 0 0 NA NA NA NA NA +600.4672095 0 0 NA NA NA NA NA +601.2648214 0 0 NA NA NA NA NA +601.4705557 0 0 NA NA NA NA NA +602.2681658 0 0 NA NA NA NA NA +603.2919988 0 0 NA NA NA NA NA +604.2953287 0 0 NA NA NA NA NA +604.3529925 0 0 NA NA NA NA NA +604.5714918 0 0 NA NA NA NA NA +606.5685768 0 0 NA NA NA NA NA +608.3842703 0 0 NA NA NA NA NA +608.5656315 0 0 NA NA NA NA NA +609.3875761 0 0 NA NA NA NA NA +610.3081852 0 0 NA NA NA NA NA +611.3114823 0 611.311 Isoliensinine NA NA NA NA +612.3144169 0 0 NA NA NA NA NA +612.3238127 1.6 612.325 NA NA NA NA NA +613.3271008 0 0 NA NA NA NA NA +614.3300439 0 0 NA NA NA NA NA +614.3394803 0 0 NA NA NA NA NA +615.3428743 0 0 NA NA NA NA NA +616.3574416 0 0 NA NA NA NA NA +616.462085 0 0 NA NA NA NA NA +617.0981282 0 0 NA NA NA NA NA +617.4740775 0 0 NA NA NA NA NA +618.245908 0 0 NA NA NA NA NA +619.3088964 0 0 NA NA NA NA NA +620.2457339 3.2 620.244 CHEMBL1230745 NA NA NA NA +621.3024166 0 621.30 AC1NX409 NA NA NA NA +622.3634115 0 0 NA NA NA NA NA +625.3189837 0 0 NA NA NA NA NA +626.3524916 0 626.35 EM-800 NA NA NA NA +630.6808118 0 0 NA NA NA NA NA +633.2544895 3.2 633.252 Foretinib NA NA NA NA +634.3081928 0 0 NA NA NA NA NA +634.4514827 0 0 NA NA NA NA NA +635.3114768 0 0 NA NA NA NA NA +635.4548215 0 0 NA NA NA NA NA +636.3237534 0 636.324 Phe-leu-glu-glu-val NA NA NA NA +637.327064 1.6 637.328 UNII-947TXZ810I NA NA NA NA +642.2459361 3.1 642.248 "Butaperazine maleate" NA NA NA NA +643.2844343 0 0 NA NA NA NA NA +643.3788903 1.6 643.378 SC-435 NA NA NA NA +644.2459458 0 0 NA NA NA NA NA +644.2614742 0 0 NA NA NA NA NA +645.4967235 0 0 NA NA NA NA NA +646.415087 0 0 NA NA NA NA NA +648.3791026 0 0 NA NA NA NA NA +649.3190255 0 0 NA NA NA NA NA +651.3346899 0 0 NA NA NA NA NA +651.3703376 0 0 NA NA NA NA NA +652.2798964 0 0 NA NA NA NA NA +652.4104287 0 0 NA NA NA NA NA +653.4138384 0 0 NA NA NA NA NA +654.2956071 0 0 NA NA NA NA NA +655.2990066 0 655.30 "ICE Inhibitor IV" NA NA NA NA +657.8394075 0 0 NA NA NA NA NA +658.0899284 0 0 NA NA NA NA NA +658.2385159 0 0 NA NA NA NA NA +660.4883778 0 0 NA NA NA NA NA +676.6694308 0 0 NA NA NA NA NA +677.0039084 0 0 NA NA NA NA NA +678.295548 0 0 NA NA NA NA NA +678.4776107 0 0 NA NA NA NA NA +679.2988442 0 0 NA NA NA NA NA +680.3111795 0 0 NA NA NA NA NA +681.3144025 0 0 NA NA NA NA NA +681.851629 0 0 NA NA NA NA NA +682.1024943 0 0 NA NA NA NA NA +682.2383615 0 0 NA NA NA NA NA +682.32675 0 0 NA NA NA NA NA +682.3530307 4.4 682.356 AYPGKF NA NA NA NA +683.3301515 0 0 NA NA NA NA NA +684.2540269 0 684.254 "Akt1/2 kinase inhibitor" NA NA NA NA +685.0855194 0 0 NA NA NA NA NA +685.1016399 0 0 NA NA NA NA NA +688.2332583 0 0 NA NA NA NA NA +689.5229097 0 689.523 "C14:1-OH Sphingomyelin" NA NA NA NA +695.3690702 0 0 NA NA NA NA NA +696.4364861 0 0 NA NA NA NA NA +702.2955383 0 0 NA NA NA NA NA +703.9565421 0 0 NA NA NA NA NA +704.1568199 0 0 NA NA NA NA NA +704.3110775 0 704.311 AC1LAL7K NA NA NA NA +712.2332695 2.8 712.235 Fura-2-am NA NA NA NA +714.2489777 0 0 NA NA NA NA NA +714.3603707 0 0 NA NA NA NA NA +714.5272533 0 0 NA NA NA NA NA +714.6941831 0 0 NA NA NA NA NA +715.3862557 0 0 NA NA NA NA NA +715.6371531 0 0 NA NA NA NA NA +715.8877143 0 0 NA NA NA NA NA +716.1383803 0 0 NA NA NA NA NA +716.3885787 0 0 NA NA NA NA NA +718.2791615 0 0 NA NA NA NA NA +718.780806 0 0 NA NA NA NA NA +722.2829892 4.2 722.286 5-Aptgh NA NA NA NA +722.5039768 0 0 NA NA NA NA NA +723.2863259 0 0 NA NA NA NA NA +726.2258127 0 0 NA NA NA NA NA +746.2829942 0 0 NA NA NA NA NA +746.5616445 0 0 NA NA NA NA NA +747.2864751 0 0 NA NA NA NA NA +748.2986304 0 0 NA NA NA NA NA +748.540529 0 0 NA NA NA NA NA +749.3017865 0 0 NA NA NA NA NA +750.2257317 5.3 750.222 76674-42-5 NA NA NA NA +750.3141426 0 0 NA NA NA NA NA +753.0728203 0 0 NA NA NA NA NA +757.7139079 0 0 NA NA NA NA NA +757.894617 0 0 NA NA NA NA NA +758.048156 0 0 NA NA NA NA NA +758.1454003 0 0 NA NA NA NA NA +758.3825128 5.3 758.379 Vaniprevir NA NA NA NA +758.7168051 0 0 NA NA NA NA NA +776.5717892 0 0 NA NA NA NA NA +777.6928132 1.3 777.694 L-thyroxine NA NA NA NA +780.4443266 0 780.444 CyCam NA NA NA NA +782.4413534 0 0 NA NA NA NA NA +784.4384265 0 0 NA NA NA NA NA +786.4354241 0 786.435 "Larazotide acetate" NA NA NA NA +790.2703423 0 0 NA NA NA NA NA +791.2738047 0 0 NA NA NA NA NA +791.5970152 0 0 NA NA NA NA NA +791.7974592 0 0 NA NA NA NA NA +791.9980238 0 0 NA NA NA NA NA +792.1986115 0 0 NA NA NA NA NA +792.3990567 0 0 NA NA NA NA NA +792.5667411 0 0 NA NA NA NA NA +792.5994702 0 0 NA NA NA NA NA +793.4070546 0 0 NA NA NA NA NA +793.7413456 0 0 NA NA NA NA NA +794.0755819 0 0 NA NA NA NA NA +794.9965148 0 0 NA NA NA NA NA +795.1973375 0 0 NA NA NA NA NA +795.3979973 2.5 795.396 "Vinorelbine N-oxide" NA NA NA NA +814.2704823 0 0 NA NA NA NA NA +816.2859923 0 0 NA NA NA NA NA +817.2893297 0 0 NA NA NA NA NA +818.3016212 0 818.3 Batifiban NA NA NA NA +819.1655463 0 0 NA NA NA NA NA +829.569898 0 0 NA NA NA NA NA +829.6951473 0 0 NA NA NA NA NA +829.8206516 0 0 NA NA NA NA NA +831.0390949 0 0 NA NA NA NA NA +831.2399669 0 0 NA NA NA NA NA +831.4404614 0 0 NA NA NA NA NA +831.6409029 0 0 NA NA NA NA NA +831.8413453 0 0 NA NA NA NA NA +832.0418117 0 0 NA NA NA NA NA +834.8399728 0 0 NA NA NA NA NA +835.0402188 0 0 NA NA NA NA NA +837.8344488 0 0 NA NA NA NA NA +838.0350912 0 0 NA NA NA NA NA +838.2353647 0 0 NA NA NA NA NA +857.0304672 0 0 NA NA NA NA NA +857.2311787 0 0 NA NA NA NA NA +857.4311719 0 0 NA NA NA NA NA +857.6316227 0 0 NA NA NA NA NA +858.2576325 0 0 NA NA NA NA NA +876.44905 0 0 NA NA NA NA NA +876.7833256 0 0 NA NA NA NA NA +877.1176618 0 0 NA NA NA NA NA +879.4429933 0 0 NA NA NA NA NA +879.6938983 0 0 NA NA NA NA NA +879.9444599 0 0 NA NA NA NA NA +880.1948978 0 0 NA NA NA NA NA +880.445495 0 0 NA NA NA NA NA +882.2576136 0 0 NA NA NA NA NA +884.2422621 0 0 NA NA NA NA NA +884.2732345 0 0 NA NA NA NA NA +884.442837 0 0 NA NA NA NA NA +884.6431773 0 0 NA NA NA NA NA +886.2887389 0 0 NA NA NA NA NA +909.1341685 0 0 NA NA NA NA NA +926.2449935 0 0 NA NA NA NA NA +942.4664296 0 0 NA NA NA NA NA +947.7922402 0 0 NA NA NA NA NA +947.9358059 0 0 NA NA NA NA NA +948.0791049 0 0 NA NA NA NA NA +948.2223191 0 0 NA NA NA NA NA +948.3652831 0 0 NA NA NA NA NA +948.5086494 0 0 NA NA NA NA NA +952.2605455 0 0 NA NA NA NA NA +953.5125834 2.1 953.515 PIP[3'](17:0/20:4(5Z,8Z,11Z,14Z)) NA NA NA NA +953.84687 0 0 NA NA NA NA NA +954.1810923 0 0 NA NA NA NA NA +954.51509 0 0 NA NA NA NA NA +954.8484581 0 0 NA NA NA NA NA +979.7195025 1.0 979.721 PI(22:0/22:0) NA NA NA NA +979.831077 0 0 NA NA NA NA NA +979.9422846 0 0 NA NA NA NA NA +989.2441636 0 0 NA NA NA NA NA +989.4949009 0 989.49 cobinamide NA NA NA NA +989.7454641 0 0 NA NA NA NA NA +989.9961646 0 0 NA NA NA NA NA +990.2464519 0 0 NA NA NA NA NA +990.4971556 0 0 NA NA NA NA NA +991.6705315 0 0 NA NA NA NA NA +992.6739044 0 0 NA NA NA NA NA +993.4937177 0 0 NA NA NA NA NA +993.7446424 0 0 NA NA NA NA NA +993.9955766 0 0 NA NA NA NA NA +994.245866 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test03.tabular Fri Nov 27 10:06:35 2020 +0000 @@ -0,0 +1,865 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +44.9981010714674 0 44.998 "carbonyl oxide" NA NA NA NA +44.9981024029652 0 44.998 "carbonyl oxide" NA NA NA NA +44.998112256197 0 44.998 "carbonyl oxide" NA NA NA NA +57.034452592233 0 0 NA NA NA NA NA +59.0137157156687 0 59.014 Dioxetane NA NA NA NA +59.0137129234658 0 59.014 Dioxetane NA NA NA NA +61.9882231262141 0 61.988 nitrate NA NA NA NA +71.0137007829942 0 71.014 beta-propiolactone NA NA NA NA +71.0136946160437 0 71.014 beta-propiolactone NA NA NA NA +72.9929608377945 0 72.993 glyoxylate NA NA NA NA +73.0293713662007 0 0 NA NA NA NA NA +74.0246025925501 0 0 NA NA NA NA NA +75.0086106690331 0 0 NA NA NA NA NA +78.9187053591132 0 78.919 "HYDROBROMIC ACID" NA NA NA NA +78.9589162539509 0 78.959 3'-phosphate NA NA NA NA +79.9572959941509 0 79.957 sulfite NA NA NA NA +79.9572310694573 0 79.957 sulfite NA NA NA NA +79.9572880455522 0 79.957 sulfite NA NA NA NA +80.9166655796872 0 0 NA NA NA NA NA +80.9651104476057 0 80.965 "Sulfurous acid" NA NA NA NA +80.9651013882625 0 80.965 "Sulfurous acid" NA NA NA NA +81.9530797119079 0 0 NA NA NA NA NA +83.0136891059481 0 83.014 Diketene NA NA NA NA +85.0294297586598 0 0 NA NA NA NA NA +85.0293725062826 0 85.029 3-butenoate NA NA NA NA +87.0086460018205 0 87.009 "Pyruvic acid" NA NA NA NA +87.0086526449711 0 87.009 "Pyruvic acid" NA NA NA NA +89.0243383657739 0 89.024 lactate NA NA NA NA +92.0505198760292 0 0 NA NA NA NA NA +92.9279108951961 0 0 NA NA NA NA NA +93.0345323486836 0 0 NA NA NA NA NA +93.0345445892518 0 93.035 phenol NA NA NA NA +93.0345350324757 0 93.035 phenol NA NA NA NA +93.0345395431159 0 93.035 phenol NA NA NA NA +93.0345431859462 0 93.035 phenol NA NA NA NA +94.0379172370326 0 0 NA NA NA NA NA +94.9249599715485 0 94.925 "NICKEL FLUORIDE" NA NA NA NA +94.9807499641041 0 94.981 "METHANESULFONIC ACID" NA NA NA NA +95.0138235296212 0 95.014 4H-PYRAN-4-ONE NA NA NA NA +96.9600605566796 0 96.96 "Hydrogen sulfate" NA NA NA NA +96.9600063916444 0 96.96 "Hydrogen sulfate" NA NA NA NA +97.0294218022774 0 0 NA NA NA NA NA +97.06583923027 0 97.066 1,4-Epoxycyclohexane NA NA NA NA +97.065839236744 0 97.066 1,4-Epoxycyclohexane NA NA NA NA +97.9596253044044 0 0 NA NA NA NA NA +98.9558203687128 0 0 NA NA NA NA NA +99.0087325520409 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +99.0087063033363 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +99.0087341617355 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +99.0087477463612 0 99.009 "SUCCINIC ANHYDRIDE" NA NA NA NA +99.0450857042339 0 99.045 "4-PENTENOIC ACID" NA NA NA NA +100.003991072102 0 100.004 2,4-Oxazolidinedione NA NA NA NA +100.003991859948 0 100.004 2,4-Oxazolidinedione NA NA NA NA +100.003986502705 0 100.004 2,4-Oxazolidinedione NA NA NA NA +100.004001324001 0 100.004 2,4-Oxazolidinedione NA NA NA NA +101.024326693735 0 101.024 2-ketobutyrate NA NA NA NA +101.024352919301 0 101.024 2-ketobutyrate NA NA NA NA +101.024389681354 0 101.024 2-ketobutyrate NA NA NA NA +102.027741268839 0 0 NA NA NA NA NA +102.034869590296 0 102.035 BENZONITRILE NA NA NA NA +103.003597070732 0 103.004 "malonic acid" NA NA NA NA +103.039999368825 0 103.040 "3-hydroxybutyric acid" NA NA NA NA +105.019241112063 0 105.019 D-glycerate NA NA NA NA +106.980769947197 0 106.981 "VINYLSULFONIC ACID" NA NA NA NA +107.050206758777 0 0 NA NA NA NA NA +107.050212434993 0 0 NA NA NA NA NA +107.0502067679 0 0 NA NA NA NA NA +107.050200728478 0 0 NA NA NA NA NA +107.050199341515 0 0 NA NA NA NA NA +107.050229980545 0 0 NA NA NA NA NA +108.021673428965 0 108.022 p-Benzosemiquinone NA NA NA NA +108.045433551196 0 0 NA NA NA NA NA +108.053580802204 0 0 NA NA NA NA NA +109.029474109318 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +109.029460233683 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +109.029477135144 0 109.029 "Aminoguanidine hydrochloride" NA NA NA NA +110.035946963243 0 110.036 cytosine NA NA NA NA +111.008717601833 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +111.008705198638 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +111.008712089693 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +111.008751926874 0 111.009 "Furan-2-carboxylic acid" NA NA NA NA +111.081522302861 0 111.082 CYCLOHEPTANONE NA NA NA NA +112.012115281508 0 0 NA NA NA NA NA +112.040367993173 0 112.04 1-pyrroline-5-carboxylate NA NA NA NA +113.013320708727 0 0 NA NA NA NA NA +113.024425631022 0 0 NA NA NA NA NA +113.024420419816 0 0 NA NA NA NA NA +113.024424577677 0 0 NA NA NA NA NA +113.024354872809 0 0 NA NA NA NA NA +113.024422900674 0 0 NA NA NA NA NA +113.024425085491 0 0 NA NA NA NA NA +113.024426771467 0 0 NA NA NA NA NA +113.024426567552 0 0 NA NA NA NA NA +113.024404024328 0 0 NA NA NA NA NA +113.024426228232 0 0 NA NA NA NA NA +113.024414634866 0 0 NA NA NA NA NA +113.024429189485 0 0 NA NA NA NA NA +113.024411992624 0 0 NA NA NA NA NA +113.060797670347 0 113.061 "trans-2-Hexenoic acid" NA NA NA NA +113.097188064596 0 113.097 Heptanal NA NA NA NA +113.98907906808 0 0 NA NA NA NA NA +114.027833326376 0 0 NA NA NA NA NA +114.027823412878 0 0 NA NA NA NA NA +115.003644718697 0 115.004 "maleic acid" NA NA NA NA +115.040003616818 0 115.040 "3-Oxopentanoic acid" NA NA NA NA +115.07645091742 0 115.076 Hexanoate NA NA NA NA +116.035280917937 0 0 NA NA NA NA NA +116.035328584945 0 0 NA NA NA NA NA +116.035321003008 0 0 NA NA NA NA NA +116.071688839875 0 116.072 L-valine NA NA NA NA +117.019299078529 0 117.019 "hydrogen succinate" NA NA NA NA +117.019281920605 0 117.019 "hydrogen succinate" NA NA NA NA +117.019326286108 0 117.019 "hydrogen succinate" NA NA NA NA +117.055710190728 0 117.056 "5-HYDROXYPENTANOIC ACID" NA NA NA NA +117.05568121698 0 117.056 "5-HYDROXYPENTANOIC ACID" NA NA NA NA +117.928671018522 0 0 NA NA NA NA NA +119.034948086872 0 119.035 Erythrulose NA NA NA NA +119.050247583457 0 0 NA NA NA NA NA +119.050228984977 0 0 NA NA NA NA NA +119.053562227568 0 0 NA NA NA NA NA +120.012417526969 0 0 NA NA NA NA NA +120.04549546685 8.3 120.046 3-ACETYLPYRIDINE NA NA NA NA +120.045481458732 8.3 120.046 3-ACETYLPYRIDINE NA NA NA NA +121.029494042683 0 121.03 thiodiglycol NA NA NA NA +121.029495816379 0 121.03 thiodiglycol NA NA NA NA +122.024678180453 0 122.025 "picolinic acid" NA NA NA NA +122.035971905335 0 122.036 formamidopyrimidine NA NA NA NA +123.045161100833 0 123.045 phenol-formaldehyde NA NA NA NA +123.045151597513 0 123.045 phenol-formaldehyde NA NA NA NA +123.045170226229 0 123.045 phenol-formaldehyde NA NA NA NA +123.045137198474 0 123.045 phenol-formaldehyde NA NA NA NA +123.045156528352 0 123.045 phenol-formaldehyde NA NA NA NA +123.081522490733 0 123.082 "Furan, 4-methyl-2-propyl-" NA NA NA NA +124.007348295334 0 124.007 NA NA NA NA NA +124.007334906609 0 124.007 NA NA NA NA NA +124.048522138058 0 0 NA NA NA NA NA +124.955027587826 0 124.955 478796-10-0 NA NA NA NA +124.991343264662 0 124.991 ethylsulfate NA NA NA NA +125.024391455159 8.0 125.025 31830-31-6 NA NA NA NA +125.024404286937 8.0 125.025 31830-31-6 NA NA NA NA +125.024427223031 8.0 125.025 31830-31-6 NA NA NA NA +125.035658306673 0 125.036 "Imidazole-4-acetic acid" NA NA NA NA +125.035638687574 0 125.036 "Imidazole-4-acetic acid" NA NA NA NA +125.097165060709 0 125.097 6-METHYL-5-HEPTEN-2-ONE NA NA NA NA +125.994159276515 0 0 NA NA NA NA NA +126.019639568209 0 126.020 "5-Methylisoxazole-3-carboxylic acid" NA NA NA NA +126.904905319881 0 126.905 "Hydriodic acid" NA NA NA NA +126.987197831375 0 0 NA NA NA NA NA +127.040071736318 0 127.040 3658-77-3 NA NA NA NA +127.051317791524 0 0 NA NA NA NA NA +127.051294752134 0 0 NA NA NA NA NA +127.051298677262 0 0 NA NA NA NA NA +127.076449077667 0 127.076 Cyclohexanecarboxylate NA NA NA NA +128.035277421865 0 0 NA NA NA NA NA +128.035308131152 0 0 NA NA NA NA NA +128.035330393277 0 0 NA NA NA NA NA +128.959546555085 0 128.96 "Sodium ethenesulfonate" NA NA NA NA +129.019327009092 0 129.019 "Monomethyl fumarate" NA NA NA NA +129.019296363798 0 129.019 "Monomethyl fumarate" NA NA NA NA +129.019328652861 0 129.019 "Monomethyl fumarate" NA NA NA NA +129.019289670492 0 129.019 "Monomethyl fumarate" NA NA NA NA +129.019350826481 0 129.019 "Monomethyl fumarate" NA NA NA NA +129.055660702505 0 129.056 "4-methyl-2-oxopentanoic acid" NA NA NA NA +129.092094471459 0 129.092 "2-METHYLHEXANOIC ACID" NA NA NA NA +130.02273478546 0 0 NA NA NA NA NA +130.022692801268 0 0 NA NA NA NA NA +130.022718596684 0 0 NA NA NA NA NA +130.050941431605 0 130.051 "4-hydroxypyrrolidine-2-carboxylic acid" NA NA NA NA +130.066218668089 0 130.066 1,2-dihydroisoquinoline NA NA NA NA +130.98364861504 0 0 NA NA NA NA NA +130.998587989954 0 130.999 "Epoxysuccinic acid" NA NA NA NA +131.034973148144 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +131.034951361404 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +131.034979249853 0 131.035 "2-Methylsuccinic acid" NA NA NA NA +132.030198888683 0 132.03 (2S)-2-ammoniobutanedioate NA NA NA NA +132.045477571602 7.6 132.046 1H-Indol-3-ol NA NA NA NA +132.045480896382 7.6 132.046 1H-Indol-3-ol NA NA NA NA +132.045480573064 7.6 132.046 1H-Indol-3-ol NA NA NA NA +132.946260453967 0 0 NA NA NA NA NA +133.014226302719 0 0 NA NA NA NA NA +133.050598972757 0 133.051 3,4,5-trihydroxypentanal NA NA NA NA +134.061135633436 0 134.061 dihydrobenzoxazine NA NA NA NA +134.894624075195 0 0 NA NA NA NA NA +134.894651180652 0 0 NA NA NA NA NA +135.029844445934 0 135.030 "Erythronic acid" NA NA NA NA +135.029951199464 0 135.030 "Erythronic acid" NA NA NA NA +135.045150237694 0 135.045 "2-Methylbenzoic acid" NA NA NA NA +135.064469367025 0 135.064 Tetravinylsilane NA NA NA NA +135.081524328304 0 135.082 "acetone benzene" NA NA NA NA +135.894759459413 0 0 NA NA NA NA NA +136.033298584154 0 0 NA NA NA NA NA +136.040405780758 0 136.040 "Biguanide Hydrochloride" NA NA NA NA +136.891762150709 0 0 NA NA NA NA NA +136.917627740804 0 0 NA NA NA NA NA +137.024418210974 0 137.024 4-hydroxybenzoate NA NA NA NA +137.024410593519 0 137.024 4-hydroxybenzoate NA NA NA NA +137.024422732564 0 137.024 4-hydroxybenzoate NA NA NA NA +137.034535577572 0 137.035 trans-urocanate NA NA NA NA +137.035623676867 0 137.036 "Nicotinamide N-oxide" NA NA NA NA +137.060782644011 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +137.060788182111 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +137.060803909545 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +137.060802527122 0 137.061 "2-Hydroxyphenethyl alcohol" NA NA NA NA +138.027809787031 0 0 NA NA NA NA NA +138.030875646073 0 138.031 5-Hydroxypyrazinamide NA NA NA NA +138.056025483599 0 138.056 3,4-Dihydroxybenzylamine NA NA NA NA +138.05604734104 0 138.056 3,4-Dihydroxybenzylamine NA NA NA NA +138.970643476611 0 138.971 "SULFOACETIC ACID" NA NA NA NA +139.040075066414 0 139.040 "Ethyl maltol" NA NA NA NA +141.019322696379 0 141.02 (3-Chlorophenyl)hydrazine NA NA NA NA +141.092096961857 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +141.092095432004 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +141.0920814015 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +141.092107002221 0 141.092 "2-propylpent-4-enoic acid" NA NA NA NA +142.025769226635 0 142.026 Isouramil NA NA NA NA +142.066205483636 0 142.066 8-METHYLQUINOLINE NA NA NA NA +142.066207611956 0 142.066 8-METHYLQUINOLINE NA NA NA NA +143.034940832935 0 143.035 3,6-Dimethyl-1,4-dioxane-2,5-dione NA NA NA NA +143.107734773314 0 143.108 6-hydroxy-6-methylheptan-3-one NA NA NA NA +144.030210547585 0 144.03 5-amino-2,5-dioxopentanoate NA NA NA NA +144.045472448695 6.9 144.046 4-Hydroxyquinoline NA NA NA NA +144.066563468041 0 144.067 allysine NA NA NA NA +145.014226709202 0 0 NA NA NA NA NA +145.061876787659 0 145.062 L-glutamine NA NA NA NA +145.061875949187 0 145.062 L-glutamine NA NA NA NA +145.061872799067 0 145.062 L-glutamine NA NA NA NA +145.061844533948 0 145.062 L-glutamine NA NA NA NA +146.024740147218 0 146.025 Isatin NA NA NA NA +146.045853315643 0 146.046 "DL-Glutamic acid" NA NA NA NA +146.045904482276 0 146.046 "DL-Glutamic acid" NA NA NA NA +146.065090385452 0 146.065 "S-Methyl diethylthiocarbamate" NA NA NA NA +146.96120452659 0 146.961 whewellite NA NA NA NA +147.066373068996 0 147.066 3,5-dihydroxy-3-methylpentanoate NA NA NA NA +148.040388097455 0 148.04 "serine borate" NA NA NA NA +148.040397492397 0 148.04 "serine borate" NA NA NA NA +148.0403867124 0 148.04 "serine borate" NA NA NA NA +149.045499482345 6.7 149.046 D-Xylose NA NA NA NA +149.045509053546 0 149.046 D-Xylose NA NA NA NA +149.060821724904 0 149.061 "3,5-DIMETHYLBENZOIC ACID" NA NA NA NA +150.056045621875 0 150.056 875-74-1 NA NA NA NA +150.056034465983 0 150.056 875-74-1 NA NA NA NA +150.056048636459 0 150.056 875-74-1 NA NA NA NA +150.056036585634 0 150.056 875-74-1 NA NA NA NA +150.056046659464 0 150.056 875-74-1 NA NA NA NA +151.026110329761 0 151.026 Oxypurinol NA NA NA NA +151.0400615344 0 151.04 Tetramethoxysilane NA NA NA NA +151.040073635793 0 151.04 Tetramethoxysilane NA NA NA NA +151.04006056021 0 151.04 Tetramethoxysilane NA NA NA NA +151.040056611103 0 151.04 Tetramethoxysilane NA NA NA NA +151.040070962641 0 151.04 Tetramethoxysilane NA NA NA NA +151.040063426853 0 151.04 Tetramethoxysilane NA NA NA NA +152.035330185519 0 152.035 4-amino-2-hydroxybenzoate NA NA NA NA +152.043434252375 0 0 NA NA NA NA NA +152.995805669595 0 152.996 "2-Phosphonopropionic acid" NA NA NA NA +153.019332073497 0 153.02 2-Chlorobenzimidamide NA NA NA NA +153.019321219191 0 153.02 2-Chlorobenzimidamide NA NA NA NA +153.019334387551 0 153.02 2-Chlorobenzimidamide NA NA NA NA +153.030542948144 0 153.031 2-AMINO-4-NITROPHENOL NA NA NA NA +153.092095183619 0 153.092 cumylhydroperoxide NA NA NA NA +153.092097039672 0 153.092 cumylhydroperoxide NA NA NA NA +153.868594755543 0 0 NA NA NA NA NA +154.062172818381 0 154.062 L-histidine NA NA NA NA +154.928180054858 0 0 NA NA NA NA NA +154.998577168773 0 154.999 "2,5-Furandicarboxylic acid" NA NA NA NA +154.998570652587 0 154.999 "2,5-Furandicarboxylic acid" NA NA NA NA +155.046181349564 0 155.046 "1,3-Dimethylbarbituric acid" NA NA NA NA +155.107743920382 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +155.107749685219 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +155.107753694978 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +155.107729189761 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +155.107740393286 0 155.108 4-Hydroxy-2,3-trans-nonenal NA NA NA NA +155.865767058385 0 0 NA NA NA NA NA +156.041441414802 6.4 156.042 5-Diazo-4-oxo-L-norvaline NA NA NA NA +156.923472875431 0 0 NA NA NA NA NA +156.925252387827 0 0 NA NA NA NA NA +157.014230326091 6.4 157.015 2-maleylacetate NA NA NA NA +157.014155589238 0 0 NA NA NA NA NA +157.087020900966 0 157.087 "2-ethyl-3-oxohexanoic acid" NA NA NA NA +157.123370239185 0 157.123 Nonanoate NA NA NA NA +157.863013168979 0 0 NA NA NA NA NA +158.082245377035 0 0 NA NA NA NA NA +158.118637889864 0 158.119 "2-Aminooctanoic acid" NA NA NA NA +158.978562093608 6.3 158.978 "4-Chlorobenzyl chloride" NA NA NA NA +159.029869660282 0 159.030 "2-Oxoadipic acid" NA NA NA NA +159.029864426922 0 159.030 "2-Oxoadipic acid" NA NA NA NA +159.066270565786 6.3 159.067 "pimelic acid" NA NA NA NA +159.066275116976 6.3 159.067 "pimelic acid" NA NA NA NA +159.102652562899 6.3 159.102 8-hydroxyoctanoate NA NA NA NA +159.979872892715 0 0 NA NA NA NA NA +160.04037468763 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +160.040389597422 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +160.040399604247 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +160.040393746758 6.2 160.041 "Indole-2-carboxylic acid" NA NA NA NA +160.061498142109 0 160.061 L-2-Aminoadipate NA NA NA NA +160.076768183699 0 160.077 Tryptophol NA NA NA NA +160.842071514674 0 0 NA NA NA NA NA +160.976301297425 0 0 NA NA NA NA NA +161.024425845856 6.2 161.025 4-Hydroxycoumarin NA NA NA NA +161.045518351026 0 161.046 617-57-2 NA NA NA NA +161.986648542385 0 161.987 ACESULFAME NA NA NA NA +162.023052169205 0 0 NA NA NA NA NA +162.023027914713 0 0 NA NA NA NA NA +162.023005830239 0 0 NA NA NA NA NA +162.022966803103 0 0 NA NA NA NA NA +162.022994810755 0 0 NA NA NA NA NA +162.022963917496 0 0 NA NA NA NA NA +162.023013311713 0 0 NA NA NA NA NA +162.05603504814 0 162.056 3-Hydroxy-3-methyloxindole NA NA NA NA +162.839074799121 0 0 NA NA NA NA NA +163.040029332944 0 163.040 "3-Hydroxycinnamic acid" NA NA NA NA +163.061165711862 0 163.061 L-Rhamnose NA NA NA NA +164.018946035161 0 0 NA NA NA NA NA +164.07169868119 0 164.072 L-phenylalanine NA NA NA NA +164.836147900696 0 0 NA NA NA NA NA +165.041765032682 0 165.042 3-Methylxanthine NA NA NA NA +165.040441211936 0 165.04 D-Xylonate NA NA NA NA +165.05569372279 0 165.056 "DL-3-Phenyllactic acid" NA NA NA NA +165.055726012914 0 165.056 "DL-3-Phenyllactic acid" NA NA NA NA +165.0920845727 0 165.092 Dolichodial NA NA NA NA +165.092080521388 0 165.092 Dolichodial NA NA NA NA +166.017751753122 0 166.018 N-Acetyltaurine NA NA NA NA +166.044795375549 0 0 NA NA NA NA NA +167.02102383756 0 167.021 "uric acid" NA NA NA NA +167.034964641355 0 167.035 Divema NA NA NA NA +167.034970436018 0 167.035 Divema NA NA NA NA +167.035968563504 0 167.036 SCHEMBL8857031 NA NA NA NA +167.071370782873 6.0 167.072 "5-Methylhexahydrophthalic anhydride" NA NA NA NA +168.030208773634 6.0 168.031 Didox NA NA NA NA +168.023986796471 0 0 NA NA NA NA NA +168.045453183085 6.0 168.046 pyranoindole NA NA NA NA +168.077829362902 0 168.078 3-Methyl-L-histidine NA NA NA NA +168.981211815885 5.9 168.982 "2-hydroxy-3-sulfopropanoic acid" NA NA NA NA +169.08700636947 0 169.087 "TETRAHYDROFURFURYL METHACRYLATE" NA NA NA NA +169.123381196091 5.9 169.124 "(Z)-4-Decenoic acid" NA NA NA NA +169.123400929823 5.9 169.124 "(Z)-4-Decenoic acid" NA NA NA NA +171.102645734497 0 0 NA NA NA NA NA +171.102632673631 0 0 NA NA NA NA NA +172.040395506214 0 172.040 Deisopropylatrazine NA NA NA NA +172.097901974709 0 172.098 N-Acetylisoleucine NA NA NA NA +172.991397518637 0 172.991 "phenyl sulfate" NA NA NA NA +172.991395192123 0 172.991 "phenyl sulfate" NA NA NA NA +173.009126101886 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +173.009138750533 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +173.009148165069 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +173.009134077796 0 173.009 "DEHYDROASCORBIC ACID" NA NA NA NA +173.056721695199 0 173.057 "Diethyl azodicarboxylate" NA NA NA NA +173.081927002814 0 173.082 10171-92-3 NA NA NA NA +173.081934470645 0 173.082 10171-92-3 NA NA NA NA +173.994518573197 0 0 NA NA NA NA NA +174.012563892528 0 0 NA NA NA NA NA +174.040766354108 0 174.041 DMOG NA NA NA NA +174.056040493942 0 174.056 N-Phenylsuccinimide NA NA NA NA +174.056038669275 0 174.056 N-Phenylsuccinimide NA NA NA NA +174.085337236619 0 0 NA NA NA NA NA +174.956111236169 0 0 NA NA NA NA NA +174.987380175611 0 0 NA NA NA NA NA +175.024800977375 0 175.025 Diglyceride NA NA NA NA +175.024812207715 0 175.025 Diglyceride NA NA NA NA +175.024814909154 0 175.025 Diglyceride NA NA NA NA +175.024810086188 0 175.025 Diglyceride NA NA NA NA +175.024800147642 0 175.025 Diglyceride NA NA NA NA +175.024806666592 0 175.025 Diglyceride NA NA NA NA +175.02481569612 0 175.025 Diglyceride NA NA NA NA +175.024803385669 0 175.025 Diglyceride NA NA NA NA +175.024796098823 0 175.025 Diglyceride NA NA NA NA +175.024785547072 0 175.025 Diglyceride NA NA NA NA +175.959568375451 0 0 NA NA NA NA NA +176.028206857855 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +176.028278229265 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +176.028409303668 5.7 176.029 "5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE" NA NA NA NA +176.035292571011 5.7 176.036 "benzoxazine-6-carboxylic acid" NA NA NA NA +177.022661250545 0 0 NA NA NA NA NA +178.050939061901 0 178.051 "Hippuric acid" NA NA NA NA +179.034975609934 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +179.034975539142 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +179.034973414636 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +179.034954655599 0 179.035 "4-Hydroxyphenylpyruvic acid" NA NA NA NA +179.056084634707 0 179.056 D-Fructopyranose NA NA NA NA +179.054274475853 0 0 NA NA NA NA NA +179.071361939568 5.6 179.072 "CONIFERYL ALCOHOL" NA NA NA NA +179.107737784819 0 179.108 2-tert-Butyl-4-methoxyphenol NA NA NA NA +179.882610163124 0 0 NA NA NA NA NA +179.882619965159 0 0 NA NA NA NA NA +179.882631750539 0 0 NA NA NA NA NA +180.012434080595 0 0 NA NA NA NA NA +180.052678581715 5.6 180.052 "Pentaerythritol mononitrate" NA NA NA NA +180.056151053873 5.6 180.057 pyrrolobenzodiazepine NA NA NA NA +180.059522722005 5.6 180.059 6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine NA NA NA NA +180.066587384054 0 180.067 L-tyrosine NA NA NA NA +180.066583692019 0 180.067 L-tyrosine NA NA NA NA +180.066699005014 0 180.067 L-tyrosine NA NA NA NA +181.036681184007 0 181.037 "3-METHYLURIC ACID" NA NA NA NA +181.050627441424 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +181.050641333314 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +181.050621673769 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +181.050477689336 0 181.05 3-(4-Hydroxyphenyl)lactate NA NA NA NA +181.050627535349 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +181.050614274142 0 181.051 "2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid" NA NA NA NA +181.99172799326 0 181.992 saccharin NA NA NA NA +181.991721649898 0 181.992 saccharin NA NA NA NA +182.028109983381 0 182.028 OXISURAN NA NA NA NA +182.045841084825 0 182.046 (RS)-3,5-DHPG NA NA NA NA +182.039706568349 0 0 NA NA NA NA NA +182.996860311265 0 0 NA NA NA NA NA +183.102632689942 0 0 NA NA NA NA NA +184.097874300299 0 184.098 3h-adrenaline NA NA NA NA +185.081924800061 0 185.082 "1,1-Cyclopentanediacetic acid" NA NA NA NA +185.118298384885 5.4 185.119 Epomediol NA NA NA NA +187.007031661673 0 187.007 2698-41-1 NA NA NA NA +187.007014433411 0 187.007 2698-41-1 NA NA NA NA +187.007027991523 0 187.007 2698-41-1 NA NA NA NA +187.007029507016 0 187.007 2698-41-1 NA NA NA NA +187.007027029112 0 187.007 2698-41-1 NA NA NA NA +187.007024932231 0 187.007 2698-41-1 NA NA NA NA +187.024493096871 0 187.024 Fluoresone NA NA NA NA +187.097561916634 0 187.098 "azelaic acid" NA NA NA NA +188.002248887858 0 0 NA NA NA NA NA +188.010165224817 0 0 NA NA NA NA NA +188.010184579358 0 0 NA NA NA NA NA +188.0353096643 5.3 188.036 "kynurenic acid" NA NA NA NA +188.100948854119 0 0 NA NA NA NA NA +188.986311836843 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +188.986306481488 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +188.986311103105 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +188.986287249268 0 188.986 2,5-Dihydroxybenzenesulfonate NA NA NA NA +189.003067462187 5.3 189.004 citrate NA NA NA NA +189.989433089072 0 0 NA NA NA NA NA +190.006479606211 0 0 NA NA NA NA NA +190.017914453358 0 190.018 16708-09-1 NA NA NA NA +190.050955558763 0 190.051 N-phenylmalimide NA NA NA NA +191.01968670611 0 191.020 "citric acid" NA NA NA NA +191.019863933271 0 191.020 "citric acid" NA NA NA NA +191.071361118519 0 191.071 "arginine chloride" NA NA NA NA +191.107725464477 0 191.108 Ibufenac NA NA NA NA +192.023128161054 0 0 NA NA NA NA NA +192.981215295516 0 0 NA NA NA NA NA +193.024233167437 0 0 NA NA NA NA NA +193.035379571188 0 193.035 beta-D-glucuronate NA NA NA NA +193.035373079321 0 193.035 beta-D-glucuronate NA NA NA NA +193.035368761982 0 193.035 beta-D-glucuronate NA NA NA NA +193.035382677517 0 193.035 beta-D-glucuronate NA NA NA NA +193.035385667219 0 193.035 beta-D-glucuronate NA NA NA NA +193.03537250363 0 193.035 beta-D-glucuronate NA NA NA NA +193.035387287305 0 193.035 beta-D-glucuronate NA NA NA NA +193.035404841708 0 193.035 beta-D-glucuronate NA NA NA NA +193.035362322715 0 193.035 beta-D-glucuronate NA NA NA NA +193.035360855805 0 193.035 beta-D-glucuronate NA NA NA NA +193.050631521258 0 193.051 "Dimethyl phthalate" NA NA NA NA +193.086974086454 0 193.087 "2-Methoxy-3,4-dimethylphenyl acetate" NA NA NA NA +194.038824298492 0 0 NA NA NA NA NA +194.03885868366 0 0 NA NA NA NA NA +194.038805814417 0 0 NA NA NA NA NA +194.045862002992 0 194.046 51-59-2 NA NA NA NA +194.045861496274 0 194.046 51-59-2 NA NA NA NA +194.045830932376 0 194.046 51-59-2 NA NA NA NA +194.054018157641 0 0 NA NA NA NA NA +194.92746589008 0 0 NA NA NA NA NA +195.050999708501 0 195.051 "D-Galactonic acid" NA NA NA NA +195.04916575496 0 195.05 "1,3-Dimethyluric acid" NA NA NA NA +195.05235820565 0 195.052 4420-74-0 NA NA NA NA +195.066265297831 5.1 195.067 2034-61-9 NA NA NA NA +195.065924185181 0 0 NA NA NA NA NA +195.810950189943 0 0 NA NA NA NA NA +196.02838867625 0 196.028 Tauropine NA NA NA NA +196.04375102368 0 196.044 S-Phenyl-L-cysteine NA NA NA NA +196.055465585297 0 0 NA NA NA NA NA +196.923488180471 0 0 NA NA NA NA NA +196.923516293268 0 0 NA NA NA NA NA +196.947027929409 0 196.947 "Ammonium molybdate(VI)" NA NA NA NA +197.045498728975 0 197.045 "Sodium Danshensu" NA NA NA NA +197.045537954846 0 197.046 Danshensu NA NA NA NA +197.067965818026 0 197.068 "dimethyluric acid" NA NA NA NA +197.081921158307 0 197.082 "Ethylene glycol dimethacrylate" NA NA NA NA +197.081905788347 0 197.082 "Ethylene glycol dimethacrylate" NA NA NA NA +197.807927345532 0 0 NA NA NA NA NA +198.113560080077 0 198.114 "diisopropyliminodiacetic acid" NA NA NA NA +199.097562666936 0 199.098 9010-88-2 NA NA NA NA +199.09758085507 0 199.098 9010-88-2 NA NA NA NA +199.097562847781 0 199.098 9010-88-2 NA NA NA NA +199.133934893686 0 0 NA NA NA NA NA +199.804957999255 0 0 NA NA NA NA NA +200.129199554705 0 200.129 "2-octanamidoacetic acid" NA NA NA NA +201.022669158726 5.0 201.022 "4-ethylphenyl sulfate" NA NA NA NA +201.11321033632 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +201.113226614314 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +201.113224136488 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +201.113215983278 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +201.113217266492 5.0 201.114 "1,4-Butanediol diglycidyl ether" NA NA NA NA +202.108663610445 0 202.109 "Glutamic acid diethyl ester" NA NA NA NA +203.00194941501 0 203.002 "Guaiacol sulfate" NA NA NA NA +203.001965014477 0 203.002 "Guaiacol sulfate" NA NA NA NA +203.00197180674 0 203.002 "Guaiacol sulfate" NA NA NA NA +203.00198782203 0 203.002 "Guaiacol sulfate" NA NA NA NA +203.128873744191 0 203.129 1,4,8,11-Tetraoxacyclotetradecane NA NA NA NA +203.128869514201 0 203.129 1,4,8,11-Tetraoxacyclotetradecane NA NA NA NA +204.00513364007 0 204.005 nitroquinoxaline-2,3-dione NA NA NA NA +204.005098852514 0 204.005 nitroquinoxaline-2,3-dione NA NA NA NA +204.030239330307 4.9 204.031 "xanthurenic acid" NA NA NA NA +204.066602028482 0 204.067 5-Ethyl-5-phenyloxazolidinedione NA NA NA NA +204.981232512787 4.9 204.982 5-Sulfooxymethylfurfural NA NA NA NA +204.998066321361 4.9 204.999 "3-Oxalomalic acid" NA NA NA NA +205.035323790896 4.9 205.036 "Homocitric acid" NA NA NA NA +205.069916183993 0 205.07 4-Azido-L-phenylalanine NA NA NA NA +206.082258175636 0 206.082 "Moroxydine hydrochloride" NA NA NA NA +206.082244169055 0 206.082 "Moroxydine hydrochloride" NA NA NA NA +206.996882637681 0 0 NA NA NA NA NA +207.014622736091 0 207.015 "hydroxycitric acid" NA NA NA NA +207.066263975863 4.8 207.067 3709-21-5 NA NA NA NA +207.066274938524 4.8 207.067 3709-21-5 NA NA NA NA +207.999996148849 0 208.000 "3,5-Dinitrophenyl isocyanate" NA NA NA NA +208.061561576001 0 208.062 "4-Nitrophenyl butyrate" NA NA NA NA +208.06966523321 0 208.07 2',3'-Dideoxycytidinene NA NA NA NA +209.079572535785 0 209.080 "Sodium hydrogen azelate" NA NA NA NA +210.994463562251 0 0 NA NA NA NA NA +211.061209261522 0 211.061 ASPERLIN NA NA NA NA +211.133919443644 0 211.134 "Dihydrojasmonic acid" NA NA NA NA +212.002269674607 0 0 NA NA NA NA NA +212.002271072026 0 0 NA NA NA NA NA +213.005340810654 0 0 NA NA NA NA NA +213.022671279108 0 0 NA NA NA NA NA +213.055707831582 0 213.056 2,4-DIHYDROXYBENZOPHENONE NA NA NA NA +213.113214197978 0 0 NA NA NA NA NA +213.998445611225 0 0 NA NA NA NA NA +215.001890038509 0 215.002 "4-acetylphenol sulfate" NA NA NA NA +215.038262534215 0 0 NA NA NA NA NA +216.909410138963 0 0 NA NA NA NA NA +216.909453155166 0 0 NA NA NA NA NA +216.981246134523 0 216.981 AC1MHS4E NA NA NA NA +216.98123992753 0 216.981 AC1MHS4E NA NA NA NA +217.017606595396 0 217.018 Streptochlorin NA NA NA NA +217.017644571553 0 217.018 Streptochlorin NA NA NA NA +217.108136718884 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +217.108164031685 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +217.108151980698 0 217.108 "3-Hydroxydecanedioic acid" NA NA NA NA +217.984401738448 0 0 NA NA NA NA NA +217.984390013006 0 0 NA NA NA NA NA +218.020762037727 4.6 218.020 73226-73-0 NA NA NA NA +218.905504211687 0 0 NA NA NA NA NA +218.996858259947 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +218.996844527074 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +218.996877395933 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +218.996880123451 0 218.997 "2-methylpyrogallol sulfate" NA NA NA NA +219.113885605499 0 219.114 Eltoprazine NA NA NA NA +220.976160022321 0 0 NA NA NA NA NA +221.118310871684 4.5 221.119 "3,5-Diisopropylsalicylic acid" NA NA NA NA +222.049583212838 0 0 NA NA NA NA NA +222.080507976159 0 0 NA NA NA NA NA +222.113545247627 0 222.114 Nicoboxil NA NA NA NA +222.968185071018 4.5 222.969 "Sodium 3-sulfobenzoate" NA NA NA NA +222.991753079773 4.5 222.991 "Cystamine dihydrochloride" NA NA NA NA +222.991765974663 4.5 222.991 "Cystamine dihydrochloride" NA NA NA NA +223.061206888383 0 223.061 "SINAPIC ACID" NA NA NA NA +224.023372567046 4.5 224.024 99446-80-7 NA NA NA NA +224.056440219131 4.5 224.057 Vanilloylglycine NA NA NA NA +225.07685217782 0 225.077 Genipin NA NA NA NA +225.076853394968 0 225.077 Genipin NA NA NA NA +225.088033221484 0 225.088 porphobilinogen NA NA NA NA +225.149565979626 0 225.150 24851-98-7 NA NA NA NA +226.017920116851 0 0 NA NA NA NA NA +226.017907534074 0 0 NA NA NA NA NA +226.966002540508 4.4 226.967 "cyanide mercury" NA NA NA NA +227.038334687805 4.4 227.039 Polyanethole-sulfate NA NA NA NA +227.128856061883 0 227.129 "Traumatic acid" NA NA NA NA +227.997197128846 0 0 NA NA NA NA NA +227.997200909847 0 0 NA NA NA NA NA +227.997219862688 0 0 NA NA NA NA NA +228.033603354343 0 0 NA NA NA NA NA +229.000253237602 4.4 229.001 CHEMBL9790 NA NA NA NA +229.000287512683 4.4 229.001 CHEMBL9790 NA NA NA NA +229.993503494337 0 229.994 "selenomethionine selenoxide hydrate" NA NA NA NA +230.012902978313 0 0 NA NA NA NA NA +230.012851811336 0 0 NA NA NA NA NA +230.012858773809 0 0 NA NA NA NA NA +230.996890919593 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +230.996867129237 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +230.996886014998 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +230.996886225865 0 230.997 "methyl 4-(sulfooxy)benzoate" NA NA NA NA +231.01590049973 0 231.016 CNQX NA NA NA NA +231.015927806328 0 231.016 CNQX NA NA NA NA +231.123786255289 0 0 NA NA NA NA NA +231.970713300427 0 0 NA NA NA NA NA +231.992178110657 0 231.992 18690-42-1 NA NA NA NA +232.976157292236 0 232.976 "3-methoxycatechol sulfate" NA NA NA NA +232.976156599139 0 232.976 "3-methoxycatechol sulfate" NA NA NA NA +232.994755294864 0 0 NA NA NA NA NA +233.012544740286 0 0 NA NA NA NA NA +233.012554546209 0 0 NA NA NA NA NA +234.080506039341 0 234.081 HMPMA NA NA NA NA +235.926143385013 0 0 NA NA NA NA NA +237.12446105249 4.2 237.125 secobarbital NA NA NA NA +239.092475698705 0 239.092 3-carboxy-4-methyl-5-propyl-2-furanpropanoate NA NA NA NA +239.092469932874 0 239.092 3-carboxy-4-methyl-5-propyl-2-furanpropanoate NA NA NA NA +239.128875020772 4.2 239.130 budralazine NA NA NA NA +239.997219941519 0 239.997 "Indole-3-carboxilic acid-O-sulphate" NA NA NA NA +241.108136350684 0 241.108 "Diethylene glycol dimethacrylate" NA NA NA NA +241.119344119917 0 241.12 Restacorin NA NA NA NA +242.012867873966 0 0 NA NA NA NA NA +242.012829320371 0 0 NA NA NA NA NA +242.012860103422 0 0 NA NA NA NA NA +242.012873099287 0 0 NA NA NA NA NA +242.049258891536 4.1 242.050 SCHEMBL5759 NA NA NA NA +242.943383700976 0 0 NA NA NA NA NA +242.996871811755 0 0 NA NA NA NA NA +243.015943336472 0 0 NA NA NA NA NA +243.017950077187 0 243.018 SCHEMBL160876 NA NA NA NA +243.033237557231 4.1 243.034 95480-60-7 NA NA NA NA +243.077485285204 4.1 243.078 Phenallymal NA NA NA NA +243.077503828738 0 243.078 Phenallymal NA NA NA NA +243.123782321802 0 243.124 "Oxidized polyethylene" NA NA NA NA +243.123789385797 0 243.124 "Oxidized polyethylene" NA NA NA NA +243.123779705379 0 243.124 "Oxidized polyethylene" NA NA NA NA +243.135006845817 0 243.135 hexanoylglutamine NA NA NA NA +243.99213040268 0 0 NA NA NA NA NA +245.012533078672 0 0 NA NA NA NA NA +245.048910486163 0 245.049 "2-Aminoacridin-9(10H)-one hydrochloride" NA NA NA NA +245.093173711328 0 0 NA NA NA NA NA +245.093148001435 0 0 NA NA NA NA NA +245.139402445513 4.1 245.140 "3-HYDROXYDODECANEDIOIC ACID" NA NA NA NA +246.015741240023 0 0 NA NA NA NA NA +246.991806826666 0 0 NA NA NA NA NA +246.991786674507 0 0 NA NA NA NA NA +247.028194974557 0 0 NA NA NA NA NA +247.994991760345 0 0 NA NA NA NA NA +248.096180140437 0 248.096 N-acetylfelinine NA NA NA NA +249.007451247922 0 0 NA NA NA NA NA +249.007430950919 0 0 NA NA NA NA NA +250.072082871764 0 250.072 Bz-Glu-OH NA NA NA NA +250.072069283681 0 250.072 Bz-Glu-OH NA NA NA NA +254.981578615126 0 254.982 "Ascorbate 2-sulfate" NA NA NA NA +255.135007894698 0 0 NA NA NA NA NA +258.007773572061 0 0 NA NA NA NA NA +258.991801955322 0 258.992 SCHEMBL17938779 NA NA NA NA +258.991803653319 0 258.992 SCHEMBL17938779 NA NA NA NA +259.013218904534 0 0 NA NA NA NA NA +259.028174467405 0 259.028 "propyl paraben sulfate" NA NA NA NA +260.023374460415 3.8 260.024 Sulfotyrosine NA NA NA NA +260.023457582208 3.8 260.024 Sulfotyrosine NA NA NA NA +260.023504303053 0 260.024 Sulfotyrosine NA NA NA NA +261.007460742764 3.8 261.008 "Homovanillic acid sulfate" NA NA NA NA +261.007448370742 3.8 261.008 "Homovanillic acid sulfate" NA NA NA NA +261.026472019805 0 0 NA NA NA NA NA +261.037313985272 0 261.037 "4-Fluorobenzoic Anhydride" NA NA NA NA +262.01070106908 3.8 262.012 "Pyridoxic acid 5'-phosphate" NA NA NA NA +262.010638739434 3.8 262.010 "Trimethylphenylammonium iodide" NA NA NA NA +263.023096613686 3.8 263.024 Raluridine NA NA NA NA +263.103674888831 0 263.104 AFMK NA NA NA NA +264.087733309009 0 264.088 Nigerloxin NA NA NA NA +264.106942045808 0 0 NA NA NA NA NA +264.934423969419 0 0 NA NA NA NA NA +265.109142472541 3.8 265.110 143797-63-1 NA NA NA NA +266.963881296478 0 0 NA NA NA NA NA +267.1237918907 0 267.124 73248-95-0 NA NA NA NA +269.150656105298 0 0 NA NA NA NA NA +270.153915339334 0 0 NA NA NA NA NA +271.028162624241 0 0 NA NA NA NA NA +272.031385862427 0 0 NA NA NA NA NA +273.007448757783 3.7 273.008 "Isoferulic Acid 3-O-Sulfate" NA NA NA NA +273.043777864649 0 273.044 CHEMBL3104349 NA NA NA NA +273.17063925017 0 273.171 "3-HYDROXYTETRADECANEDIOIC ACID" NA NA NA NA +273.170727048714 0 273.171 "3-HYDROXYTETRADECANEDIOIC ACID" NA NA NA NA +274.002721870836 0 0 NA NA NA NA NA +274.010652689712 0 0 NA NA NA NA NA +274.039093090212 0 0 NA NA NA NA NA +275.023109012968 0 0 NA NA NA NA NA +275.023121781653 0 0 NA NA NA NA NA +276.000540274766 0 0 NA NA NA NA NA +277.97621287189 0 0 NA NA NA NA NA +278.978232554848 0 0 NA NA NA NA NA +279.098671839833 0 279.099 13433-09-5 NA NA NA NA +279.907872382829 0 0 NA NA NA NA NA +280.908374158963 0 0 NA NA NA NA NA +283.082311042099 3.5 283.081 "1-Butyl-3-methylimidazolium hexafluorophosphate" NA NA NA NA +283.118725903827 3.5 283.120 Nicaraven NA NA NA NA +283.11871241139 3.5 283.120 Nicaraven NA NA NA NA +284.085713011274 3.5 284.085 Asenapine NA NA NA NA +286.932284089651 0 0 NA NA NA NA NA +287.023066637791 0 0 NA NA NA NA NA +287.052029030862 0 287.052 Orotidine NA NA NA NA +288.026283312186 0 0 NA NA NA NA NA +289.020244735942 0 289.02 "FERROUS LACTATE" NA NA NA NA +289.038764626166 0 0 NA NA NA NA NA +289.038732622644 0 0 NA NA NA NA NA +290.023417999105 0 0 NA NA NA NA NA +290.088126322471 0 290.088 24967-27-9 NA NA NA NA +291.959122390179 0 0 NA NA NA NA NA +292.894863279215 0 0 NA NA NA NA NA +295.129932984644 0 0 NA NA NA NA NA +297.978173637313 0 0 NA NA NA NA NA +299.077241078275 3.3 299.078 NA NA NA NA NA +300.018356730017 3.3 300.019 "4-sulfoxyphenylacetyl dehydroalanine" NA NA NA NA +300.039434086548 0 300.039 "Amiloride hydrochloride dihydrate" NA NA NA NA +301.038739766358 0 301.039 "zinc threoninate" NA NA NA NA +302.041995495192 0 302.042 CHEMBL165969 NA NA NA NA +302.114597879637 0 302.115 Mar-99 NA NA NA NA +303.018037253975 0 0 NA NA NA NA NA +305.033661929948 0 305.034 Vadadustat NA NA NA NA +306.036909413717 0 306.037 CHEMBL292887 NA NA NA NA +307.031165152532 3.3 307.030 "Uranyl fluoride" NA NA NA NA +308.000068513309 0 0 NA NA NA NA NA +309.997143918579 0 0 NA NA NA NA NA +310.930261003164 0 0 NA NA NA NA NA +311.92752360858 0 0 NA NA NA NA NA +314.876813284139 0 0 NA NA NA NA NA +314.877072762036 0 0 NA NA NA NA NA +319.049343385354 0 0 NA NA NA NA NA +319.1034657296 3.1 319.104 "PROMAZINE HYDROCHLORIDE" NA NA NA NA +320.062432446263 0 320.062 Diclofensine NA NA NA NA +322.973422042605 0 0 NA NA NA NA NA +324.072495325399 3.1 324.071 Basimglurant NA NA NA NA +325.075836909732 3.1 325.075 "Tributyltin chloride" NA NA NA NA +327.015632507771 0 0 NA NA NA NA NA +330.028893574051 0 0 NA NA NA NA NA +331.176167331773 3.0 331.177 "Menthol glucuronide" NA NA NA NA +331.931137830779 0 0 NA NA NA NA NA +332.921848379631 0 0 NA NA NA NA NA +336.858879325418 0 0 NA NA NA NA NA +336.858735388291 0 0 NA NA NA NA NA +339.065694243051 0 0 NA NA NA NA NA +341.10889692024 0 341.109 cellobiose NA NA NA NA +341.898636648513 0 0 NA NA NA NA NA +343.067084330184 0 343.067 Theogallin NA NA NA NA +343.085684499175 0 343.086 4'-Hydroxygirisopam NA NA NA NA +344.046557154168 5.8 344.045 SCHEMBL3944818 NA NA NA NA +344.070492252905 2.9 344.071 N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide NA NA NA NA +345.155471699431 5.8 345.157 "WK 23" NA NA NA NA +345.155492115686 5.8 345.157 "WK 23" NA NA NA NA +345.155496211936 5.8 345.157 "WK 23" NA NA NA NA +346.158874922598 2.9 346.158 Malexil NA NA NA NA +347.171078410032 0 0 NA NA NA NA NA +349.114026416179 2.9 349.115 61733-92-4 NA NA NA NA +350.088115778294 0 0 NA NA NA NA NA +351.98871768438 0 351.989 "Zinc edetate" NA NA NA NA +352.085968809673 0 0 NA NA NA NA NA +352.085980614433 0 0 NA NA NA NA NA +353.089149828692 2.8 353.088 Scopolin NA NA NA NA +353.089136616452 2.8 353.088 Scopolin NA NA NA NA +354.101650047392 0 354.102 SP-420 NA NA NA NA +355.088162451037 0 355.088 NA NA NA NA NA +356.117307344339 0 0 NA NA NA NA NA +357.101318873656 0 357.10 ENVIROXIME NA NA NA NA +361.150409745163 5.5 361.152 AC1L5V5Y NA NA NA NA +361.150360597183 5.5 361.152 AC1L5V5Y NA NA NA NA +362.020688290141 0 0 NA NA NA NA NA +363.028794380988 0 0 NA NA NA NA NA +363.075529131205 0 363.076 tetraacetylthioglucose NA NA NA NA +363.129668331092 0 363.130 Harpagide NA NA NA NA +364.03074950059 2.7 364.030 Bal-ari8 NA NA NA NA +365.142558669168 5.5 365.141 XG-696 NA NA NA NA +366.101602541317 0 366.10 "Ciprofloxacin hydrochloride" NA NA NA NA +366.97993680345 0 0 NA NA NA NA NA +367.012913887486 0 0 NA NA NA NA NA +367.027514434362 0 367.028 "2,4,5-T PGBEE" NA NA NA NA +367.103443633547 2.7 367.104 "3-O-Feruloylquinic acid" NA NA NA NA +369.028547024861 0 369.029 "(-)-epicatechin sulfate" NA NA NA NA +369.028577557599 0 369.029 "(-)-epicatechin sulfate" NA NA NA NA +369.173998115449 0 369.174 LORCAINIDE NA NA NA NA +370.031839281513 0 0 NA NA NA NA NA +370.096584617636 0 370.097 Camazepam NA NA NA NA +371.044116312577 0 371.044 carboplatin NA NA NA NA +371.098359439416 2.7 371.099 NA NA NA NA NA +372.112196487049 5.4 372.114 CHEMBL2018064 NA NA NA NA +375.021405576474 0 375.021 UNII-V5JEX3KGDA NA NA NA NA +377.145310907091 5.3 377.147 "reduced riboflavin" NA NA NA NA +377.181668808707 0 0 NA NA NA NA NA +378.917199552759 0 0 NA NA NA NA NA +379.034074513254 0 0 NA NA NA NA NA +379.034058041732 0 0 NA NA NA NA NA +379.091106197403 0 0 NA NA NA NA NA +379.160995955856 0 379.161 "Prenyl arabinosyl-(1->6)-glucoside" NA NA NA NA +380.037317233668 2.6 380.038 UNII-XX90DN99PA NA NA NA NA +381.028590251656 0 381.029 "hesperetin 3'-O-sulfate" NA NA NA NA +383.044185446356 2.6 383.045 NA NA NA NA NA +383.044225134293 2.6 383.045 NA NA NA NA NA +383.044205093688 2.6 383.045 NA NA NA NA NA +383.098341928706 2.6 383.099 AC1O57U4 NA NA NA NA +383.153294879543 0 383.153 "16alpha-hydroxy-DHEA 3-sulfate" NA NA NA NA +383.153279015247 0 383.153 "16alpha-hydroxy-DHEA 3-sulfate" NA NA NA NA +384.047495618702 0 384.047 beta-CIT NA NA NA NA +384.101780273921 2.6 384.101 "Indomethacin ethyl ester" NA NA NA NA +384.156579402129 2.6 384.158 SCHEMBL312818 NA NA NA NA +385.10380810017 5.2 385.102 Ftc-092 NA NA NA NA +385.168947803844 0 385.169 A-Triols NA NA NA NA +385.168911055987 0 385.169 A-Triols NA NA NA NA +386.172236156308 0 386.172 "Desisopropyl Disopyramide Oxalate" NA NA NA NA +387.114415320301 0 0 NA NA NA NA NA +387.166041403917 0 387.166 SCHEMBL4835702 NA NA NA NA +387.202348253091 5.2 387.204 Ilomastat NA NA NA NA +389.091155285216 0 0 NA NA NA NA NA +389.181621424816 0 0 NA NA NA NA NA +389.181546563072 0 0 NA NA NA NA NA +392.047932967125 5.1 392.046 WR99210 NA NA NA NA +397.003302085799 0 0 NA NA NA NA NA +397.114012649568 0 397.114 85209-81-0 NA NA NA NA +397.150323662708 5.0 397.152 Camostat NA NA NA NA +399.166038558866 0 0 NA NA NA NA NA +401.016015183329 0 401.016 deoxy-TDP NA NA NA NA +403.066987004808 0 403.067 "isourolithin A 3-O-glucuronide" NA NA NA NA +403.950635071654 0 0 NA NA NA NA NA +405.080346603562 0 405.080 SK&F-95601 NA NA NA NA +405.176557794298 4.9 405.175 "Ocfentanil HCl" NA NA NA NA +405.176594602836 4.9 405.175 "Ocfentanil HCl" NA NA NA NA +406.179999399163 0 406.18 UNII-N4JMG9AVTJ NA NA NA NA +408.02617289216 0 0 NA NA NA NA NA +410.020731220487 0 0 NA NA NA NA NA +411.129498071153 0 0 NA NA NA NA NA +411.202414945934 4.9 411.204 "DRAQ5 dye" NA NA NA NA +413.028913128338 0 413.03 CHLORIMURON-ETHYL NA NA NA NA +413.200137193905 0 413.200 Of-2440 NA NA NA NA +413.200209243 0 413.200 Of-2440 NA NA NA NA +414.203479641464 0 0 NA NA NA NA NA +415.197285083647 0 0 NA NA NA NA NA +420.079175771332 0 420.079 Piragliatin NA NA NA NA +423.023959960311 0 0 NA NA NA NA NA +424.004038357141 0 0 NA NA NA NA NA +425.011405067831 0 0 NA NA NA NA NA +425.16381959954 0 425.164 "Corticosterone sulfate" NA NA NA NA +427.160952490779 0 427.161 rosavin NA NA NA NA +427.179510076257 0 0 NA NA NA NA NA +427.197332657971 4.7 427.199 "Bendazac L-lysine" NA NA NA NA +431.192246267031 4.6 431.194 CHEMBL3678098 NA NA NA NA +431.192161487352 4.6 431.194 CHEMBL3678098 NA NA NA NA +432.19565857652 2.3 432.197 Penethamate NA NA NA NA +433.207860636859 0 0 NA NA NA NA NA +433.207747756455 0 0 NA NA NA NA NA +439.106758924029 0 0 NA NA NA NA NA +439.160902661843 0 439.161 "gamma-CEHC glucuronide" NA NA NA NA +443.155833192705 0 443.156 NA NA NA NA NA +445.207838958971 4.5 445.210 CAY10603 NA NA NA NA +446.993820534076 2.2 446.995 "Alginic acid, potassium salt" NA NA NA NA +447.996753319392 0 0 NA NA NA NA NA +449.202787259993 2.2 449.204 YVAD-CHO NA NA NA NA +453.176521233768 0 453.177 "alpha-CEHC glucuronide" NA NA NA NA +457.135125960586 4.4 457.137 "2-Hydroxynevirapine glucuronide" NA NA NA NA +459.15072522852 2.2 459.150 "Clindamycin hydrochloride" NA NA NA NA +460.15414204549 0 460.154 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione NA NA NA NA +462.176888769009 0 462.177 "Dihydronorcodeine 6-glucuronide" NA NA NA NA +463.055180489896 0 0 NA NA NA NA NA +464.058448117478 0 0 NA NA NA NA NA +465.19776806802 0 465.20 98833-79-5 NA NA NA NA +465.249216356154 2.1 465.250 "Stanolone glucuronate" NA NA NA NA +470.069732743938 0 0 NA NA NA NA NA +473.145266162833 0 0 NA NA NA NA NA +479.22851145273 0 479.229 4,4-bis(triethoxysilyl)biphenyl NA NA NA NA +481.207837088656 0 0 NA NA NA NA NA +481.244204396037 0 0 NA NA NA NA NA +482.247644494788 2.1 482.247 Aminodeoxykanamycin NA NA NA NA +485.16635851411 4.1 485.168 BrP-LPA NA NA NA NA +485.166425140339 4.1 485.168 BrP-LPA NA NA NA NA +525.270454224917 3.8 525.272 Iganidipine NA NA NA NA +526.247886282214 0 526.25 "ferrous; cyclopenta-1,3-diene; N1-(6-cyclopenta-1,3-dien-1-ylhexyl)-N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine" NA NA NA NA +527.214669086077 1.9 527.214 Dutasteride NA NA NA NA +528.02083307469 0 0 NA NA NA NA NA +528.21780558257 0 528.218 "Nsc 23766" NA NA NA NA +528.263516655274 0 528.264 Glycochenodeoxycholate-3-sulfate NA NA NA NA +539.249704833549 0 539.250 Tetrahydroaldosterone-3-glucuronide NA NA NA NA +541.265340181727 1.8 541.266 "triglyceride linoleate" NA NA NA NA +542.268754418979 0 0 NA NA NA NA NA +545.060726066373 3.7 545.059 "3,3'-Dipropylthiadicarbocyanine iodide" NA NA NA NA +549.196578370134 1.8 549.198 Tracheloside NA NA NA NA +589.078922595953 0 0 NA NA NA NA NA +597.035458390502 0 0 NA NA NA NA NA +620.11139614437 0 0 NA NA NA NA NA +632.204277707095 1.6 632.205 3'-Sialyllactose NA NA NA NA +673.230782174437 0 673.231 3'-Sialyl-N-acetyllactosamine NA NA NA NA