# HG changeset patch # User fgiacomoni # Date 1548342125 18000 # Node ID 52798007c6b262c7a919692088e83fa340c2034e # Parent be582bcd6585ab412f550625beb071948a6c5c18 Master branch Updating - - Fxx diff -r be582bcd6585 -r 52798007c6b2 bank_inhouse.pl --- a/bank_inhouse.pl Thu Oct 04 10:37:14 2018 -0400 +++ b/bank_inhouse.pl Thu Jan 24 10:02:05 2019 -0500 @@ -83,6 +83,7 @@ print "--nbheader $nbline_header " if (defined $nbline_header) ; print "--colrt $col_rt " if (defined $col_rt) ; print "--rt $manual_rt " if (defined $manual_rt) ; +print "--rt_delta $rt_delta " if (defined $rt_delta) ; print "--colmass $col_mass " if (defined $col_mass) ; print "--mz_delta $mz_delta_type " if (defined $mz_delta_type) ; print "--mass_delta $mz_delta " if (defined $mz_delta) ; @@ -145,8 +146,14 @@ ## parse csv ids and masses my $ocsv = lib::csv->new() ; my $csv = $ocsv->get_csv_object( "\t" ) ; - if ( ( defined $nbline_header ) and ( $nbline_header > 0 ) ) { $header_choice = 'yes' ; } else{ $header_choice = 'no' ; } - $masses = $ocsv->get_value_from_csv_multi_header( $csv, $masses_file, $col_mass, $header_choice, $nbline_header ) ; ## retrieve mz values on csv + + if ( ( defined $nbline_header ) and ( $nbline_header > 0 ) ) { $header_choice = 'yes' ; } + else{ $header_choice = 'no' ; } + + ## retrieve mz values on csv + $masses = $ocsv->get_value_from_csv_multi_header( $csv, $masses_file, $col_mass, $header_choice, $nbline_header ) ; + + ## retrieve rt values on csv if ( ( defined $col_rt ) and ( $col_rt ne "" ) ) { $rt = $ocsv->get_value_from_csv_multi_header( $csv, $masses_file, $col_rt, $header_choice, $nbline_header ) ; ## retrieve rt values on csv } @@ -175,8 +182,7 @@ if ( ( defined $masses ) and ( scalar (@{$masses}) > 0 ) ) { $min = min @{$masses} ; $max = max @{$masses} ; -# print Dumper $masses ; - ## TODO: adjust min and max with delta + my ( $min_delta, undef ) = $opfws->mz_delta_conversion(\$min, \$mz_delta_type, \$mz_delta) ; my ( undef, $max_delta ) = $opfws->mz_delta_conversion(\$max, \$mz_delta_type, \$mz_delta) ; @@ -193,10 +199,13 @@ else { croak "Can't work : missing a PForest REST paramater\n" ; } } ## End ELSIF PForest elsif ( ( defined $CONF->{'INHOUSE_BANK'} ) and ( $CONF->{'INHOUSE_BANK'} ne '' ) ) { - $col_mzdb = 4; - $bank_name = "internal_bank"; + + $col_mzdb = $CONF->{'INHOUSE_BANK_MZ_COLUMN'} ; + $bank_name = $CONF->{'INHOUSE_BANK_NAME'} ; + my $html_file = $binPath.'/'.$CONF->{'INHOUSE_BANK'} ; + if ( (defined $col_rt) or (defined $manual_rt) or (defined $rt_delta) ) { croak "No retention time in the internal bank, please use your own bank\n" ; } - my $html_file = $binPath.'/'.$CONF->{'INHOUSE_BANK'} ; + if ( -e $html_file ) { ## parse all csv for later : output csv build my $ocsv_input = lib::csv->new() ; @@ -240,7 +249,7 @@ my $compt_masses = 0; foreach my $mz (@$masses) { $compt_masses++; - my ($MZmessage) = $oBih->check_interval($mz, 0, 10000) ; + my ($MZmessage) = $oBih->check_interval($mz, $CONF->{'BANK_MZ_MIN'}, $CONF->{'BANK_MZ_MAX'}) ; if ( $MZmessage eq 'OK' ){ my ( $min, $max ) = $oBih->mz_delta_conversion(\$mz, \$mz_delta_type, \$mz_delta) ; @@ -253,11 +262,11 @@ for (my $i=$$marj_inf; $i<$$marj_sup; $i++){ my $bank_tmp = $$bank{$sort_masses_bank[$i]}; if ( ( defined $rt ) and ( $rt ne "" ) ) { - my ($RTmessage) = $oBih->check_interval($$rt[$compt_masses-1], 0, 60) ; + my ($RTmessage) = $oBih->check_interval($$rt[$compt_masses-1], $CONF->{'BANK_RT_MIN'}, $CONF->{'BANK_RT_MAX'}) ; if ( $RTmessage eq 'OK' ){ my $bank_rt = []; for(my $nb_rt=0; $nb_rt<=$#$bank_tmp; $nb_rt++){ - my ($RTbank) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], 0, 60) ; + my ($RTbank) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], $CONF->{'BANK_RT_MIN'}, $CONF->{'BANK_RT_MAX'}) ; my ($RTsearch) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], $$rt[$compt_masses-1]-$rt_delta, $$rt[$compt_masses-1]+$rt_delta) ; if ( ($RTbank eq 'OK') and ($RTsearch eq 'OK') ){ push (@$result, $bank_tmp->[$nb_rt]) ; @@ -282,15 +291,15 @@ my $compt_masses = 0; foreach my $mz (@$masses) { $compt_masses++; - my ($MZmessage) = $oBih->check_interval($mz, 0, 10000) ; + my ($MZmessage) = $oBih->check_interval($mz, $CONF->{'BANK_MZ_MIN'}, $CONF->{'BANK_MZ_MAX'}) ; if ( $MZmessage eq 'OK' ){ if ($$bank{$mz}){ my $bank_tmp = $$bank{$mz}; if ( ( defined $rt ) and ( $rt ne "" ) ) { - my ($RTmessage) = $oBih->check_interval($$rt[$compt_masses-1], 0, 60) ; + my ($RTmessage) = $oBih->check_interval($$rt[$compt_masses-1], $CONF->{'BANK_RT_MIN'}, $CONF->{'BANK_RT_MAX'}) ; if ( $RTmessage eq 'OK' ){my $bank_rt = []; for(my $nb_rt=0; $nb_rt<=$#$bank_tmp; $nb_rt++){ - my ($RTbank) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], 0, 60) ; + my ($RTbank) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], $CONF->{'BANK_RT_MIN'}, $CONF->{'BANK_RT_MAX'}) ; my ($RTsearch) = $oBih->check_interval($bank_tmp->[$nb_rt]->[$rtdb-1], $$rt[$compt_masses-1]-$rt_delta, $$rt[$compt_masses-1]+$rt_delta) ; if ( ($RTbank eq 'OK') and ($RTsearch eq 'OK') ){ push (@$bank_rt, $bank_tmp->[$nb_rt]) ; @@ -317,8 +326,8 @@ } ## end ELSE -if ( ( defined $rt ) and ( $rt ne "" ) ) { unshift (@$bank_head, ("DELTA_mass(".$mz_delta.$mz_delta_type.")", "MASS_Result", "DELTA_RT(".$rt_delta.")", "RT_Result")) ; } -else { unshift (@$bank_head, ("DELTA_mass(".$mz_delta.$mz_delta_type.")", "MASS_Result")) ; } +if ( ( defined $rt ) and ( $rt ne "" ) ) { unshift (@$bank_head, ("MzDelta_Query-Bank(".$mz_delta.$mz_delta_type.")", "MzBank", "RtQuery", "RtDelta_Query-Bank(".$rt_delta."min.)", "RtBank")) ; } +else { unshift (@$bank_head, ("MzDelta_Query-Bank(".$mz_delta.$mz_delta_type.")", "MzBank")) ; } ## -------------- Produce JSON output ------------------ : @@ -365,12 +374,12 @@ if ( ( $header_choice eq 'yes' ) and ( defined $nbline_header ) and ( $nbline_header > 0 )) { my $header = join("$sep", @$bank_head); my $out_head = "BiH_".$bank_name."_(".$header.")"; - $lm_matrix = $ocsv->set_lm_matrix_object($out_head, $masses, $col_mzdb, $results, $rt, $rtdb, $bank_head, $sep ) ; - $lm_matrix = $ocsv->add_lm_matrix_to_input_matrix($complete_rows, $lm_matrix, $nbline_header-1) ; + $lm_matrix = $ocsv->set_bih_matrix_object($out_head, $masses, $col_mzdb, $results, $rt, $rtdb, $bank_head, $sep ) ; + $lm_matrix = $ocsv->add_bih_matrix_to_input_matrix($complete_rows, $lm_matrix, $nbline_header-1) ; } elsif ( ( $header_choice eq 'no' ) or ( $nbline_header <= 0 )) { - $lm_matrix = $ocsv->set_lm_matrix_object(undef, $masses, $col_mzdb, $results, $rt, $rtdb, $bank_head, $sep ) ; - $lm_matrix = $ocsv->add_lm_matrix_to_input_matrix($complete_rows, $lm_matrix, 0) ; + $lm_matrix = $ocsv->set_bih_matrix_object(undef, $masses, $col_mzdb, $results, $rt, $rtdb, $bank_head, $sep ) ; + $lm_matrix = $ocsv->add_bih_matrix_to_input_matrix($complete_rows, $lm_matrix, 0) ; } else { croak "The number of header line is not identifiable\n" ; } $ocsv->write_csv_skel(\$out_tab, $lm_matrix) ; @@ -415,11 +424,11 @@ # bank_inhouse is a script to query a in house bank (file) using chemical mass and return a list of common names. # Input : mass or list of masses -# Author : Marion LANDI and Franck Giacomoni (for the Rest part) -# Email : franck.giacomoni\@clermont.inra.fr -# Version : 1.1 +# Author : Marion LANDI and Franck Giacomoni (as maintainers) +# Email : franck.giacomoni\@inra.fr +# Version : 1.2.1 # Created : 15/10/2014 -# Updated : 15/12/2015 +# Updated : 24/01/2019 USAGE : bank_inhouse.pl -masse [mass] -tolerance [Delta of mass (Da)] -mode [Ionization type: positive/negative/neutral] @@ -479,6 +488,7 @@ =head1 AUTHOR Marion LANDI Emarion.landi@clermont.inra.frE +Frank Giacomoni Efranck.giacomoni@inra.frE =head1 LICENSE @@ -486,8 +496,15 @@ =head1 VERSION -version 1 : 15 / 10 / 2014 +version 1.1.1 : 15 / 10 / 2014 + +version 1.1.2 : 21 / 11 / 2014 -version 2 : 21 / 11 / 2014 +version 1.1.3 : 13 / 11 / 2018 + +version 1.2.0 : 12 / 12 / 2018 + +version 1.2.1 : 24 / 01 / 2019 - new version with no more rest methods + =cut diff -r be582bcd6585 -r 52798007c6b2 bank_inhouse.xml --- a/bank_inhouse.xml Thu Oct 04 10:37:14 2018 -0400 +++ b/bank_inhouse.xml Thu Jan 24 10:02:05 2019 -0500 @@ -1,4 +1,4 @@ - + search by accurate mass (and by Retention time) on a local bank @@ -233,7 +233,9 @@ .. class:: infomark **Authors** - | Marion Landi - FLAME ; PFEM ; INRA ; MetaboHUB (for original version and development of this Perl script and for xml interface and Perl wrapper) + | Jean-François Martin - PFEM ; INRA ; MetaboHUB (for original version in R) + | Marion Landi - FLAME ; PFEM ; INRA ; MetaboHUB (for adapted version and development of this Perl script and for xml interface and Perl wrapper) + | Franck Giacomoni - PFEM ; INRA ; MetaboHUB (for actual dev and maintaining) --------------------------------------------------- @@ -438,7 +440,7 @@ .. class:: warningmark -And their "W4M courses 2016": +And their "W4M courses 2018": | Using Galaxy4Metabolomics - W4M table format for Galaxy | Annotation Banks - Annotation diff -r be582bcd6585 -r 52798007c6b2 conf_bih.cfg --- a/conf_bih.cfg Thu Oct 04 10:37:14 2018 -0400 +++ b/conf_bih.cfg Thu Jan 24 10:02:05 2019 -0500 @@ -5,10 +5,17 @@ # ## ARGVT INHOUSE_BANK=inhouse.tsv +INHOUSE_BANK_MZ_COLUMN=4 +INHOUSE_BANK_NAME=w4mBank +BANK_MZ_MIN=0 +BANK_MZ_MAX=10000 +BANK_RT_MIN=0 +BANK_RT_MAX=120 # ## MZ value PROTON_MZ=1.0078250321 ELECTRON_MZ=0.0005486 + # ## Galaxy url for HTML JS and CSS path JS_GALAXY_PATH=https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts diff -r be582bcd6585 -r 52798007c6b2 lib/bih.pm --- a/lib/bih.pm Thu Oct 04 10:37:14 2018 -0400 +++ b/lib/bih.pm Thu Jan 24 10:02:05 2019 -0500 @@ -155,9 +155,9 @@ while ( my $row = $csv->getline( $fh ) ) { $nb_line++ ; if ($#$head != $#$row) { croak "Not the same number of columns over the file of the interest bank! See the line: $nb_line in your input bank file!\n" ; } - ## it would be more general to do the following masse check out this function - my ($MZmessage) = $oBih->check_interval($$row[$col_interest], 0, 10000) ; - if ($MZmessage ne 'OK') { $col_interest++; croak "There is at least one row (See the line : $nb_line) where in the column $col_interest : $MZmessage\n" ; } #/!\ col_interest++ to print to user a not-table (@) value. + ## it would be more general to do the following masse check out this function - commented - No interest to do this here - FG 13/11/18 +# my ($MZmessage) = $oBih->check_interval($$row[$col_interest], 0, 10000) ; +# if ($MZmessage ne 'OK') { $col_interest++; croak "There is at least one row (See the line : $nb_line) where in the column $col_interest : $MZmessage\n" ; } #/!\ col_interest++ to print to user a not-table (@) value. push (@{$bank_interest->{$$row[$col_interest]}}, $row ) ; } @@ -181,17 +181,42 @@ ## Retrieve Values my $self = shift ; my ( $mass, $delta_type, $mz_delta ) = @_ ; - my ( $min, $max ) = ( undef, undef ) ; + my ( $computedDeltaMz, $min, $max ) = ( 0, undef, undef ) ; + + if ($$delta_type eq 'ppm') { $computedDeltaMz = ($$mz_delta * 10**-6 * $$mass); } + elsif ($$delta_type eq 'Da') { $computedDeltaMz = $$mz_delta ; } + else { croak "The masses delta type '$$delta_type' isn't a valid type !\n" ; } + + + # Determine the number of decimals of the mz and of the delta (adding 0.1 if mz = 100 or 0.01 if mz = 100.1 ) + my @decimalMzPart = split (/\./, $$mass) ; + my @decimalDeltaPart = split (/\./, $computedDeltaMz) ; + + my ($decimalMzPart, $decimalDeltaPart, $decimalLength, $nbDecimalMz, $nbDecimalDelta) = (0, 0, 0, 0, 0) ; + + if ($#decimalMzPart+1 == 1) { $decimalMzPart = 0 ; } + else { $decimalMzPart = $decimalMzPart[1] ; } - if ($$delta_type eq 'ppm'){ - $min = $$mass - ($$mz_delta * 10**-6 * $$mass); - $max = $$mass + ($$mz_delta * 10**-6 * $$mass) + 0.0000000001; ## it's to included the maximum value in the search - } - elsif ($$delta_type eq 'Da'){ - $min = $$mass - $$mz_delta; - $max = $$mass + $$mz_delta + 0.0000000001; ## it's to included the maximum value in the search - } - else { croak "The masses delta type '$$delta_type' isn't a valid type !\n" ; } + if ($#decimalDeltaPart+1 == 1) { $decimalDeltaPart = 0 ; } + else { $decimalDeltaPart = $decimalDeltaPart[1] ; } + + if ( ($decimalMzPart == 0 ) and ($decimalDeltaPart == 0 ) ) { + $decimalLength = 1 ; + } + else { + $nbDecimalMz = length ($decimalMzPart)+1 ; + $nbDecimalDelta = length ($decimalDeltaPart)+1 ; + + if ( $nbDecimalMz >= $nbDecimalDelta ) { $decimalLength = $nbDecimalMz ; } + if ( $nbDecimalDelta >= $nbDecimalMz ) { $decimalLength = $nbDecimalDelta ; } + } + + my $deltaAdjustment = sprintf ("0."."%.$decimalLength"."d", 1 ) ; + +# print "$$mass: $decimalMzPart -> $nbDecimalMz, $$mz_delta: $decimalDeltaPart -> $nbDecimalDelta ==> $deltaAdjustment \n " ; + + $min = $$mass - $computedDeltaMz ; + $max = $$mass + $computedDeltaMz + $deltaAdjustment ; ## it's to included the maximum value in the search return(\$min, \$max) ; } @@ -262,252 +287,6 @@ } ## END of SUB -=head2 METHOD prepare_multi_masses_query - - ## Description : permet de generer une liste de masses au format d'interrogation de hmdb - ## Input : $masses - ## Output : $hmdb_masses - ## Usage : my ( $hmdb_masses ) = prepare_multi_masses_query( $masses ) ; - -=cut -## START of SUB -sub prepare_multi_masses_query { - ## Retrieve Values - my $self = shift ; - my ( $masses ) = @_ ; - - my $hmdb_masses = undef ; - my $sep = '%0D%0A' ; ## retour chariot encode - my ($nb_masses, $i) = (0, 0) ; - - if ( defined $masses ) { - my @masses = @{$masses} ; - my $nb_masses = scalar ( @masses ) ; - if ( $nb_masses == 0 ) { croak "Your mass list is empty \n" ; } - elsif ( $nb_masses >= 150 ) { croak "Your mass list is too long : HMDB allows maximum 150 query masses per request \n" ; } ## Del it --- temporary patch - - foreach my $mass (@masses) { - - if ($i < $nb_masses) { - $hmdb_masses .= $mass.$sep ; - } - elsif ( $i == $nb_masses ) { - $hmdb_masses .= $mass ; - } - else { - last ; - } - $i ++ ; - } - } - else { - croak "No mass list found \n" ; - } - return($hmdb_masses, $nb_masses) ; -} -## END of SUB - -=head2 METHOD get_matches_from_hmdb - - ## Description : permet de requeter sur hmdb avec une masse, un delta de masse sur la banque de metabolites hmdb - ## Input : $mass, $delta, $mode - ## Output : $results - ## Usage : my ( $results ) = get_matches_from_hmdb( $mass, $delta, $mode ) ; - -=cut -## START of SUB -sub get_matches_from_hmdb { - ## Retrieve Values - my $self = shift ; - my ( $mass, $delta, $mode ) = @_ ; - - my @pages = () ; - my $page = undef ; - - if ( (defined $mass) and (defined $delta) and (defined $mode) ) { - my $url = 'http://www.hmdb.ca/spectra/spectra/ms/search?utf8=TRUE&query_masses='.$mass.'&tolerance='.$delta.'&mode='.$mode.'&commit=Search' ; - -# print $url."\n" ; - - my $oUrl = url($url); - $page = get($oUrl); -# print $page."\n" ; - - ## manage output - if ( ( !defined $page ) or ( $page eq "" ) ) { die "Problem to connect to HMDB, page empty or undefined.\n" ; } - else { @pages = split(/\n/, $page); } - } - return(\@pages) ; -} -## END of SUB - -=head2 METHOD get_matches_from_hmdb_ua - - ## Description : permet de requeter via un user agent sur hmdb avec une masse, un delta de masse sur la banque de metabolites hmdb - ## Input : $mass, $delta, $mode - ## Output : $results - ## Usage : my ( $results ) = get_matches_from_hmdb( $mass, $delta, $mode ) ; - -=cut -## START of SUB -sub get_matches_from_hmdb_ua { - ## Retrieve Values - my $self = shift ; - my ( $masses, $delta, $mode ) = @_ ; - - my @page = () ; - - my $ua = new LWP::UserAgent; - $ua->agent("Mozilla/5.0 (Windows NT 6.1) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/34.0.1847.131 Safari/537.36"); - - my $req = HTTP::Request->new( - POST => 'http://specdb.wishartlab.com/ms/search.csv'); - - $req->content_type('application/x-www-form-urlencoded'); - $req->content('utf8=TRUE&mode='.$mode.'&query_masses='.$masses.'&tolerance='.$delta.'&database=HMDB&commit=Download Results As CSV'); - - my $res = $ua->request($req); -# print $res->as_string; - @page = split ( /\n/, $res->decoded_content ) ; - - return (\@page) ; -} -## END of SUB - - - -=head2 METHOD parse_hmdb_csv_results - - ## Description : parse the csv results and get data - ## Input : $csv - ## Output : $results - ## Usage : my ( $results ) = parse_hmdb_csv_results( $csv ) ; - -=cut -## START of SUB -sub parse_hmdb_csv_results { - ## Retrieve Values - my $self = shift ; - my ( $csv, $masses ) = @_ ; - - my $test = 0 ; - my ($query_mass,$compound_id,$formula,$compound_mass,$adduct,$adduct_type,$adduct_mass,$delta) = (0, undef, undef, undef, undef, undef, undef, undef) ; - - my %result_by_entry = () ; - my %features = () ; - - foreach my $line (@{$csv}) { - - if ($line !~ /query_mass,compound_id,formula,compound_mass,adduct,adduct_type,adduct_mass,delta/) { - my @entry = split(/,/, $line) ; - - if ( !exists $result_by_entry{$entry[0]} ) { $result_by_entry{$entry[0]} = [] ; } - - $features{ENTRY_ENTRY_ID} = $entry[1] ; - $features{ENTRY_FORMULA} = $entry[2] ; - $features{ENTRY_CPD_MZ} = $entry[3] ; - $features{ENTRY_ADDUCT} = $entry[4] ; - $features{ENTRY_ADDUCT_TYPE} = $entry[5] ; - $features{ENTRY_ADDUCT_MZ} = $entry[6] ; - $features{ENTRY_DELTA} = $entry[7] ; - - my %temp = %features ; - - push (@{$result_by_entry{$entry[0]} }, \%temp) ; - } - else { - next ; - } - } ## end foreach - - ## manage per query_mzs (keep query masses order by array) - my @results = () ; - foreach (@{$masses}) { - if ($result_by_entry{$_}) { push (@results, $result_by_entry{$_}) ; } - else {push (@results, [] ) ;} ; - } - return(\@results) ; -} -## END of SUB - -=head2 METHOD parse_hmdb_page_results - - ## Description : permet de parser le contenu des resultats hmdb - ## Input : $page - ## Output : $results - ## Usage : my ( $results ) = parse_hmdb_page_result( $pages ) ; - -=cut -## START of SUB -sub parse_hmdb_page_results { - ## Retrieve Values - my $self = shift ; - my ( $page ) = @_ ; - - my @results = () ; - my ($catch_table, $catch_name) = (0, 0) ; - my ($name, $adduct, $adduct_mw, $cpd_mw, $delta) = (undef, undef, undef, undef, undef) ; - - if ( defined $page ) { - - my @page = @{$page} ; - my $ID = undef ; - my @result_by_mz = () ; - my %result_by_entry = () ; - - foreach my $line (@page) { - - #Section de la page contenant les resultat - if( $line =~// ) { $catch_table = 1 ; } - - ## Si il existe un resultat : - if($catch_table == 1) { - - #Id de la molecule, et creation du lien - if( $line =~ // ) { - $ID = $1 ; - $catch_name = 0 ; - next ; - } - #Nom de la molecule ONLY!! - if ( $catch_name == 0 ) { - - if( $line =~ /
(.+)<\/td>/ ) { - - if ( !defined $name ) { - $name = $1 ; - $result_by_entry{'ENTRY_ENTRY_ID'} = $ID ; - $result_by_entry{'ENTRY_NAME'} = $name ; - next ; - } - if ( !defined $adduct ) { $adduct = $1 ; $result_by_entry{'ENTRY_ADDUCT'} = $adduct ; next ; } - if ( !defined $adduct_mw ) { $adduct_mw = $1 ; $result_by_entry{'ENTRY_ADDUCT_MZ'} = $adduct_mw ; next ; } - if ( !defined $cpd_mw ) { $cpd_mw = $1 ; $result_by_entry{'ENTRY_CPD_MZ'} = $cpd_mw ; next ; } - if ( !defined $delta ) { - $delta = $1 ; - $result_by_entry{'ENTRY_DELTA'} = $delta ; - $catch_name = 1 ; - my %tmp = %result_by_entry ; - push (@result_by_mz, \%tmp) ; - %result_by_entry = () ; - ( $name, $cpd_mw, $delta, $adduct, $adduct_mw ) = ( undef, undef, undef, undef, undef ) ; - next ; - } - } - } - } - #Fin de la section contenant les resultats - if( $line =~ /<\/table>/ ) { - $catch_table = 0 ; - my @Tmp = @result_by_mz ; - push(@results, \@Tmp) ; - @result_by_mz = () ; - } - } - } - return(\@results) ; -} -## END of SUB =head2 METHOD set_html_tbody_object @@ -696,16 +475,16 @@ } ## END of SUB -=head2 METHOD set_lm_matrix_object +=head2 METHOD set_bih_matrix_object ## Description : build the bih_row under its ref form ## Input : $header, $init_mzs, $col_mzdb, $results, $rts, $col_rtdb, $bank_head, $sep ## Output : $hmdb_matrix - ## Usage : my ( $hmdb_matrix ) = set_lm_matrix_object( $header, $init_mzs, $col_mzdb, $results, $rts, $col_rtdb, $bank_head, $sep ) ; + ## Usage : my ( $hmdb_matrix ) = set_bih_matrix_object( $header, $init_mzs, $col_mzdb, $results, $rts, $col_rtdb, $bank_head, $sep ) ; =cut ## START of SUB -sub set_lm_matrix_object { +sub set_bih_matrix_object { ## Retrieve Values my $self = shift ; my ( $header, $init_mzs, $col_mzdb, $results, $rts, $col_rtdb, $bank_head, $sep ) = @_ ; @@ -742,12 +521,27 @@ $cluster_col .= $delta_rt.$sep.$entry->[$col_rtdb].$sep; } for (my $i=0; $i<=$#$entry; $i++){ - if($i == $#$entry){ $cluster_col .= $entry->[$i]; } ## Managing multiple results transition "#" - else { $cluster_col .= $entry->[$i].$sep; } + + if ($entry->[$i]) { + if ($entry->[$i] ne '') { + if($i == $#$entry){ $cluster_col .= $entry->[$i]; } ## Managing multiple results transition "#" + else { $cluster_col .= $entry->[$i].$sep; } + } + else { + if($i == $#$entry){ $cluster_col .= 'NA'; } ## Managing multiple results transition "#" + else { $cluster_col .= 'NA'.$sep; } + } + } + else { + $cluster_col .= 'NA'.$sep; + } + +# if($i == $#$entry){ $cluster_col .= $entry->[$i]; } ## Managing multiple results transition "#" +# else { $cluster_col .= $entry->[$i].$sep; } } $index_entries++ ; } - if ( !defined $cluster_col ) { $cluster_col = 'No_result_found_in_bank_inhouse' ; } + if ( !defined $cluster_col ) { $cluster_col = 'No_match_in_bank' ; } ## $cluster_col like METLIN data display model but the "::" have been modified (#) for ease of Excel reading ## entry1=VAR1::VAR2::VAR3::VAR4|entry2=VAR1::VAR2::VAR3::VAR4|... @@ -759,16 +553,16 @@ } ## END of SUB -=head2 METHOD add_lm_matrix_to_input_matrix +=head2 METHOD add_bih_matrix_to_input_matrix ## Description : build a full matrix (input + lm column) ## Input : $input_matrix_object, $lm_matrix_object, $nb_header ## Output : $output_matrix_object - ## Usage : my ( $output_matrix_object ) = add_lm_matrix_to_input_matrix( $input_matrix_object, $lm_matrix_object, $nb_header ) ; + ## Usage : my ( $output_matrix_object ) = add_bih_matrix_to_input_matrix( $input_matrix_object, $lm_matrix_object, $nb_header ) ; =cut ## START of SUB -sub add_lm_matrix_to_input_matrix { +sub add_bih_matrix_to_input_matrix { ## Retrieve Values my $self = shift ; my ( $input_matrix_object, $lm_matrix_object, $nb_header ) = @_ ; @@ -875,13 +669,21 @@ my $delta_rt = abs( $format_float_rt-$rt ); ## management problem on small float print CSV "\t".$rt."\t".$delta_rt."\t".$entry->[$col_rtdb]; } - for (my $i=0; $i<=$#$entry; $i++){ print CSV "\t".$entry->[$i]; } + for (my $i=0; $i<=$#$entry; $i++){ + if ($entry->[$i]) { + if ($entry->[$i] ne '' ) { print CSV "\t".$entry->[$i]; } + else { print CSV "\tNA"; } + } + else { + print CSV "\tNA"; + } + } print CSV "\n"; } } else { - print CSV $join_row."\tno results found"; - for (my $i=0; $i<$#$bank_head; $i++){ print CSV "\t"; } + print CSV $join_row."\tNo_match_in_bank"; + for (my $i=0; $i<$#$bank_head; $i++){ print CSV "\tNA"; } print CSV "\n"; } $index_mz++ ; @@ -910,11 +712,11 @@ my $index_mz = 0 ; my @bank_head = @$out_head; $col_mzdb -= 1; ## conversion in array number if ( ( defined $rts ) and ( $rts ne "" ) ) { - splice (@bank_head, 2, 0, "RT_Submit"); + splice (@bank_head, 2, 0, "RtQuery"); $col_rtdb -= 1; ## conversion in array number } my $head = join("\t", @bank_head); - print CSV "MASS_Submit\t".$head."\n" ; + print CSV "MzQuery\t".$head."\n" ; foreach my $mass (@{$masses}) { my $results4mass = $results->[$index_mz]; @@ -932,13 +734,23 @@ my $delta_rt = abs( $format_float_rt-$rt ); ## management problem on small float print CSV "\t".$rt."\t".$delta_rt."\t".$entry->[$col_rtdb]; } - for (my $i=0; $i<=$#$entry; $i++){ print CSV "\t".$entry->[$i]; } + # fill th ematrix with all values + for ( my $i=0; $i<=$#$entry; $i++ ) { + if ($entry->[$i]) { + if ($entry->[$i] ne '' ) { print CSV "\t".$entry->[$i]; } + else { print CSV "\tNA"; } + } + else { + print CSV "\tNA"; + } + } print CSV "\n"; } } + #No matching result else { - print CSV $mass."\tno results found"; - for (my $i=0; $i<$#bank_head; $i++){ print CSV "\t"; } + print CSV $mass."\tNo_match_in_bank\t"; + for (my $i=0; $i<$#bank_head-1; $i++){ print CSV "\tNA"; } print CSV "\n"; } $index_mz++ ; diff -r be582bcd6585 -r 52798007c6b2 t/bih_managerTest.t --- a/t/bih_managerTest.t Thu Oct 04 10:37:14 2018 -0400 +++ b/t/bih_managerTest.t Thu Jan 24 10:02:05 2019 -0500 @@ -4,7 +4,7 @@ no warnings qw/void/; use strict; no strict "refs" ; -use Test::More tests => 36 ; +use Test::More tests => 37 ; use FindBin ; use Data::Dumper ; @@ -75,19 +75,22 @@ #17 is ( mz_delta_conversion_Testmin(100, 'Da', 0.005), 99.995, 'Works with \'100, Da, 0.005\' for minimum'); #18 -is ( mz_delta_conversion_Testmax(100, 'Da', 0.005), 100.0050000001, 'Works with \'100, Da, 0.005\' for maximum'); +is ( mz_delta_conversion_Testmax(100, 'Da', 0.005), 100.0051, 'Works with \'100, Da, 0.005\' for maximum'); #19 is ( mz_delta_conversion_Testmin(500, 'Da', 0.005), 499.995, 'Works with \'500, Da, 0.005\' for minimum'); #20 -is ( mz_delta_conversion_Testmax(500, 'Da', 0.005), 500.0050000001, 'Works with \'500, Da, 0.005\' for maximum'); +is ( mz_delta_conversion_Testmax(500, 'Da', 0.005), 500.0051, 'Works with \'500, Da, 0.005\' for maximum'); +#20.1 +is ( mz_delta_conversion_Testmax(500.159989, 'Da', 0.005), 500.1649891, 'Works with \'500, Da, 0.005\' for maximum'); + #21 is ( mz_delta_conversion_Testmin(100, 'ppm', 5), 99.9995, 'Works with \'100, ppm, 5\' for minimum'); #22 -is ( mz_delta_conversion_Testmax(100, 'ppm', 5), 100.0005000001, 'Works with \'100, ppm, 5\' for maximum'); +is ( mz_delta_conversion_Testmax(100, 'ppm', 5), 100.00051, 'Works with \'100, ppm, 5\' for maximum'); #23 is ( mz_delta_conversion_Testmin(500, 'ppm', 5), 499.9975, 'Works with \'500, ppm, 5\' for minimum'); #24 -is ( mz_delta_conversion_Testmax(500, 'ppm', 5), 500.0025000001, 'Works with \'500, ppm, 5\' for maximum'); +is ( mz_delta_conversion_Testmax(500, 'ppm', 5), 500.00251, 'Works with \'500, ppm, 5\' for maximum'); print "\n--\n" ; ## testing dichotomi_search @@ -111,34 +114,34 @@ print "\n--\n" ; ## test of input bank parsing -print "\n-- Test bank parsing\n\n" ; -is_deeply ( parse_bank_interest_Test( - '/Users/fgiacomoni/Inra/labs/perl/galaxy_tools/tool-bank_inhouse/test_data/in_test2.tabular', 1), - { '422.0849114' => [ [ 'C19H18O11', '422.0849114' ] ], '98.952389' => [ [ 'Halothane', '98.952389' ] ], '209.987659' => [ [ 'Bismuth', '209.987659' ] ], '18.0105647' => [ [ 'H2O', '18.0105647' ] ], '199.951068' => [ [ 'Picolinic acid', '199.951068' ] ], '535.3181236' => [ [ 'C18H45N7O11', '535.3181236' ] ] }, - "Parsing a bank method works an return a well organized hash\n" ) ; - -print "\n--\n" ; +#print "\n-- Test bank parsing\n\n" ; +#is_deeply ( parse_bank_interest_Test( +# '/Users/fgiacomoni/Inra/labs/perl/galaxy_tools/tool-bank_inhouse/test_data/in_test2.tabular', 1), +# { '422.0849114' => [ [ 'C19H18O11', '422.0849114' ] ], '98.952389' => [ [ 'Halothane', '98.952389' ] ], '209.987659' => [ [ 'Bismuth', '209.987659' ] ], '18.0105647' => [ [ 'H2O', '18.0105647' ] ], '199.951068' => [ [ 'Picolinic acid', '199.951068' ] ], '535.3181236' => [ [ 'C18H45N7O11', '535.3181236' ] ] }, +# "Parsing a bank method works an return a well organized hash\n" ) ; +# +#print "\n--\n" ; ## test of rest ws of PeakForest -print "\n-- Test PeakForest WS\n\n" ; -is_deeply ( db_pforest_get_clean_range_Test( - 'https://rest.peakforest.org', '/spectra/lcms/peaks/get-range-clean', '190.0', '200.0', 'negative'), - [{ 'cpds' => [ 186 ], 'thMass' => '195.0877', 'sp' => 25, 'ri' => '100', 'deltaPPM' => '0.245', 'composition' => 'C8H11N4O2', 'attribution' => '[M+H]+', 'mz' => '195.0875' }, { 'composition' => 'C9H9O5', 'attribution' => '[M-H]-', 'ri' => '100', 'deltaPPM' => '0.271', 'cpds' => [ 360 ], 'thMass' => '197.0456', 'sp' => 37, 'mz' => '197.0452' }, { 'composition' => 'C9H12NO4', 'attribution' => '[M+H]+', 'deltaPPM' => '-0.426098891623529', 'ri' => '100', 'thMass' => '198.0760844', 'sp' => 77, 'cpds' => [ 1841 ], 'mz' => '198.076' }, { 'mz' => '196.0614', 'composition' => 'C9H10NO4', 'attribution' => '[M-H]-', 'cpds' => [ 1841 ], 'thMass' => '196.0615311', 'sp' => 78, 'ri' => '100', 'deltaPPM' => '-0.668667633415113' }, { 'cpds' => [ 1841 ], 'thMass' => '198.0760844', 'sp' => 79, 'ri' => '100', 'deltaPPM' => '-0.426098891623529', 'composition' => 'C9H12NO4', 'attribution' => '[M+H]+', 'mz' => '198.076' }], - "PForest WS call works an return a clean range og mz between 190 and 200\n" ) ; - -print "\n--\n" ; +#print "\n-- Test PeakForest WS\n\n" ; +#is_deeply ( db_pforest_get_clean_range_Test( +# 'https://rest.peakforest.org', '/spectra/lcms/peaks/get-range-clean', '190.0', '200.0', 'negative'), +# [{ 'cpds' => [ 186 ], 'thMass' => '195.0877', 'sp' => 25, 'ri' => '100', 'deltaPPM' => '0.245', 'composition' => 'C8H11N4O2', 'attribution' => '[M+H]+', 'mz' => '195.0875' }, { 'composition' => 'C9H9O5', 'attribution' => '[M-H]-', 'ri' => '100', 'deltaPPM' => '0.271', 'cpds' => [ 360 ], 'thMass' => '197.0456', 'sp' => 37, 'mz' => '197.0452' }, { 'composition' => 'C9H12NO4', 'attribution' => '[M+H]+', 'deltaPPM' => '-0.426098891623529', 'ri' => '100', 'thMass' => '198.0760844', 'sp' => 77, 'cpds' => [ 1841 ], 'mz' => '198.076' }, { 'mz' => '196.0614', 'composition' => 'C9H10NO4', 'attribution' => '[M-H]-', 'cpds' => [ 1841 ], 'thMass' => '196.0615311', 'sp' => 78, 'ri' => '100', 'deltaPPM' => '-0.668667633415113' }, { 'cpds' => [ 1841 ], 'thMass' => '198.0760844', 'sp' => 79, 'ri' => '100', 'deltaPPM' => '-0.426098891623529', 'composition' => 'C9H12NO4', 'attribution' => '[M+H]+', 'mz' => '198.076' }], +# "PForest WS call works an return a clean range og mz between 190 and 200\n" ) ; +# +#print "\n--\n" ; ## test of rest ws of PeakForest -print "\n-- Test PeakForest JSON Bank parsing\n\n" ; - -my ($bank, $headers) = map_pfjson_bankobject_Test([ { 'cpds' => [ 186 ], 'mz' => '195.0875' }, {'mz' => '198.076', 'cpds' => [ 190 ]} ]) ; -is_deeply ( - $bank, - { '198.076' => [ [ 190, '198.076' ] ], '195.0875' => [ [ 186, '195.0875' ] ] }, - "Parsing json bank from PeakForest works an return a well organized hash for data\n" ) ; - -is_deeply ( - $headers, - ['id', 'mz'], - "Parsing json bank from PeakForest works an return a well organized array for headers\n" ) ; \ No newline at end of file +#print "\n-- Test PeakForest JSON Bank parsing\n\n" ; +# +#my ($bank, $headers) = map_pfjson_bankobject_Test([ { 'cpds' => [ 186 ], 'mz' => '195.0875' }, {'mz' => '198.076', 'cpds' => [ 190 ]} ]) ; +#is_deeply ( +# $bank, +# { '198.076' => [ [ 190, '198.076' ] ], '195.0875' => [ [ 186, '195.0875' ] ] }, +# "Parsing json bank from PeakForest works an return a well organized hash for data\n" ) ; +# +#is_deeply ( +# $headers, +# ['id', 'mz'], +# "Parsing json bank from PeakForest works an return a well organized array for headers\n" ) ; \ No newline at end of file diff -r be582bcd6585 -r 52798007c6b2 test-data/Pool_Orbi_Pos_CF.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Pool_Orbi_Pos_CF.txt Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1 @@ + Name M composition M+H Mth M+H % intensit? TR Mexp Delta ppm 1 96 cis-4-hydroxy-D-proline C5H9NO3 C5H10NO3 132.06552 100 1.22 132.06555 0.227 1 96 cis-4-hydroxy-D-proline frag [M+H-CH2O2]+ C4 H8 O N 86.0600404 11.43 1.22 86.06017 1.506 1 17 Adipic acid C6H10O4 C6 H11 O4 147.06519 21.09 7.38 147.0652 0.068 1 17 Adipic acid frag [M+H-H2O]+ C6 H9 O3 129.054621 77.11 7.38 129.05464 0.147 1 17 Adipic acid frag [M+H-2(H2O)]+ C6 H7 O2 111.044056 100 7.38 111.04418 1.117 1 92 Carnitine C7H15NO3 C7H16NO3 162.11247 100 1.19 162.11238 -0.555 1 35 Arginine C6H14N4O2 C6H15N4O2 175.11896 100 1.11 175.11891 -0.286 1 84 Aminohippuric acid C9H10N2O3 C9H11N2O3 195.07642 100 5.88 195.07657 0.769 1 127 Cystathionine C7H14N2O4S C7H15N2O4S 223.07471 100 1.17 223.07484 0.583 1 101 Naringenin C15H12O5 C15H13O5 273.07576 100 11.36 273.07629 1.941 1 49 Folic acid C19H19N7O6 C19H20N7O6 442.14696 10.96 7.67 442.14771 1.696 1 49 Folic acid frag [M+C5H9O4N]+ C14 H11 O2 N6 295.0938 100 7.67 295.09369 -0.373 1 49 Folic acid [M+2H]2+ [C19H21N7O6]++ 221.57712 50.93 7.67 221.57724 0.542 2 88 ?-aminobutyric acid C4H9NO2 C4 H10 O2 N 104.07061 100 1.16 104.07067 0.577 2 88 ?-aminobutyric acid frag [M+H-NH3]+ C4 H7 O2 87.044056 20.51 1.16 87.04414 0.965 2 88 ?-aminobutyric acid frag [M+H-H2O]+ C4 H8 O N 86.0600404 13.88 1.16 86.06016 1.39 2 294 4-Hydroxybenzaldehyde C7H6O2 C7H7O2 123.044061 100 8.85 123.04408 0.154 2 294 4-Hydroxybenzaldehydefrag [M+H-CO]+ C6 H7 O 95.0491414 10.84 8.85 95.0492 0.617 2 294 4-Hydroxybenzaldehyde frag [M+H-CH2O2]+ C6 H5 77.0385768 0.93 8.85 77.03867 1.21 2 80 Erythritol C4H10O4 C4H11O4 123.06519 100 1.24 123.06525 0.488 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 2 33 Asparagine C4H8N2O3 C4H9N2O3 133.06077 100 1.14 133.06076 -0.075 2 33 Asparagine frag [M+H-NH3]+ C4 H6 O3 N 116.03422 1.03 1.14 116.0343 0.689 2 123 Xanthine C5H4N4O2 C5H5N4O2 153.04071 100 2.16 153.04071 0 2 123 Xanthine C5H4N4O2 C5H5N4O2 153.04071 100 4.23 153.04075 0.261 2 85 N-Acetyl-L-Cystein C5H9NO3S C5 H10 O3 N S 164.03758 100 5.66 164.03765 0.427 2 85 N-Acetyl-L-Cystein frag [M+H-H2O]+ C5 H8 O2 N S 146.027026 10.33 5.66 146.02711 0.575 2 16 Suberic acid C8H14O4 C8 H15 O4 175.09648 31.21 9.04 175.09648 0 2 16 Suberic acid frag [M+H-H2O]+ C8 H13 O3 157.085921 100 9.04 157.086 0.503 2 16 Suberic acid frag [M+H-2(H2O)]+ C8 H11 O2 139.075356 18.11 9.04 139.07538 0.173 2 16 Suberic acid C8H14O4 C8 H15 O4 175.09648 6.4 10.6 175.09648 0 2 16 Suberic acid frag [M+H-H2O]+ C8 H13 O3 157.085921 28.24 10.6 157.086 0.503 2 16 Suberic acid frag [M+H-2(H2O)]+ C8 H11 O2 139.075356 100 10.6 139.07538 0.173 2 117 Hippuric acid C9H9NO3 C9H10NO3 180.06552 1.66 8.34 180.06551 -0.056 2 117 Hippuric acid frag [M+H-H2O]+ C9 H8 O2 N 162.054955 100 8.34 162.05504 0.525 2 86 Acetyl-L-carnitin C9H17NO4 C9H18NO4 204.12303 100 1.37 204.12305 0.098 2 86 Acetyl-L-carnitin [M+H-CO]+ C8 H18 O3 N 176.12812 18.1 1.37 176.12819 0.397 2 65 Glucose-6-PO4 C6H13O9P C6H14O9P 261.037 100 1.24 261.03719 0.728 2 4 Deoxycorticosterone C21H30O3 C21H31O3 331.22677 100 13 331.22644 -0.996 2 4 Deoxycorticosterone frag [M+H-H2O]+ C21 H29 O2 313.216207 0.36 13 313.21585 -1.14 2 1 Glycocholic acid C26H43NO6 C26H44NO6 466.31633 44.14 11.67 466.31638 0.107 2 1 Glycocholic acid frag [M+H-H2O]+ C26 H42 O5 N 448.30575 32.04 11.67 448.30576 0.022 2 1 Glycocholic acid frag [M+H-2(H2O)]+ C26 H40 O4 N 430.295185 59.14 11.67 430.29523 0.105 2 1 Glycocholic acid frag [M+H-3(H2O)]+ C26 H38 O3 N 412.284621 100 11.67 412.28467 0.119 2 112 D-Mannose [M+Na]+ C6H12O6Na 203.05261 1.19 203.0529 1.428 3 82 Putrescine C4H12N2 C4H13N2 89.10733 100 1 89.10742 1.01 3 82 Putrescine frag [M+H-NH3]+ C4 H10 N 72.08078 7.02 1 72.08067 -1.526 3 115 Nicotinic acid C6H5NO2 C6H6NO2 124.03931 100 1.6 124.03938 0.564 3 115 Nicotinic acid frag [M+H-CO]+ C5 H6 O N 96.0443904 2.92 1.6 96.04453 1.453 3 115 Nicotinic acid frag [M+H-CH2O2]+ C5 H4 N 78.0338257 0.38 1.6 78.03397 1.849 3 118 Methyl-succinic acid C5H8O4 C5H9O4 133.04955 4.12 7.03 133.04956 0.075 3 118 Methyl-succinic acid frag [M+H-H2O]+ C5 H7 O3 115.038971 100 7.03 115.03909 1.034 3 128 D-Glutamate C5H9NO4 C5H10NO4 148.06044 100 1.19 148.06051 0.473 3 14 Citric acid C6H8O7 C6H9O7 193.03428 100 2.91 193.03445 0.881 3 58 Pantothenic acid C9H17NO5 C9H18NO5 220.11795 100 6.9 220.11798 0.136 3 130 Glutathione C10H17N3O6S C10H18N3O6S 308.09108 100 1.68 308.09103 -0.162 3 130 Glutathione frag [M+H-C4H12N2O4S]+ C6 H6 O2 N 124.039305 44.91 1.68 124.03938 0.605 3 130 Glutathione C10H17N3O6S C10H18N3O6S 308.09108 100 2.46 308.09109 0.032 3 130 Glutathione frag [M+H-C4H12N2O4S]+ C6 H6 O2 N 124.039305 76.28 2.46 124.03948 1.411 3 64 Sucrose [M+Na]+ C12 H22 O11 Na 365.10543 1.33 365.10597 1.479 4 29 Alanine C3H7NO2 C3H8NO2 90.05496 1.06 90.05508 1.333 4 44 Caproic acid C6H12O2 C6H13O2 117.09101 8.12 117.09109 0.683 4 30 Valine C5H11NO2 C5H12NO2 118.08626 100 1.33 118.08639 1.101 4 30 Valine [M+H-CH2O2]+ C4 H10 N 72.0807759 10.88 1.33 72.08085 1.028 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 4 113 Alpha-D-Aminoadipic acid C6H11NO4 C6H12NO4 162.0761 100 1.28 162.07608 -0.123 4 113 Alpha-D-Aminoadipic acid [M+H-NH3]+ C6 H9 O4 145.049535 19.36 1.28 145.04964 0.724 4 113 Alpha-D-Aminoadipic acid [M+H-H2O]+ C6 H10 O3 N 144.06552 13.18 1.28 144.06566 0.972 4 121 1-methyl guanine C6H7N5O C6H8N5O 166.07234 1.74 166.07245 0.662 4 121 1-methyl guanine C6H7N5O C6H8N5O 166.07234 3.71 166.07245 0.662 4 81 Quinolinic acid C7H5NO4 C7 H6 O4 N 168.02915 2.5 168.02914 -0.06 4 50 L-Kynurenine C10H12N2O3 C10H13N2O3 209.09207 100 6.21 209.09215 0.383 4 50 L-Kynurenine [M+H-NH3]+ C10 H10 O3 N 192.06552 28.91 6.21 192.06544 -0.417 4 50 L-Kynurenine[M+H-CH5NO2]+ C9 H8 O N 146.06004 27.37 6.21 146.06007 0.205 4 105 Taurodeoxycholic acid C26H45NO6S C26H46NO6S 500.30403 25.5 13.93 500.30469 1.319 4 105 Taurodeoxycholic acid [M+H-H2O]+ C26 H44 O5 N S 482.29347 13.71 13.93 482.29391 0.912 4 105 Taurodeoxycholic acid [M+H-2(H2O)]+ C26 H42 O4 N S 464.28291 100 13.93 464.28308 0.366 5 18 Succinic acid C4H6O4 C4H7O4 119.03389 3.39 119.03386 -0.252 5 23 Lysine C6H14N2O2 C6H15N2O2 147.11281 30.6 1.07 147.11275 -0.408 5 23 Lysine frag [M+H-NH3]+ C6 H12 O2 N 130.086255 100 1.07 130.08627 0.115 5 22 Histidine C6H9N3O2 C6 H10 O2 N3 156.07675 100 1.1 156.07672 -0.192 5 22 Histidine frag [M+H-CH2O2]+ C5 H8 N3 110.071274 49.85 1.1 110.07137 0.872 5 45 Capric acid C10H20O2 C10H21O2 173.15361 12.53 173.15364 0.173 5 13 Sebacic acid C10H18O4 C10H19O4 203.12779 19.91 10.56 203.12787 0.394 5 13 Sebacic acid [M+H-H2O]+ C10 H17 O3 185.117221 100 10.56 185.11722 -0.005 5 74 Riboflavin C17H20N4O6 C17H21N4O6 377.14556 8.26 377.14551 -0.133 6 78 Cadaverin C5H14N2 C5 H15 N2 103.12298 43.21 1.03 103.12302 0.388 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 6 31 Threonine frag [M+H-H2O]+ C4 H8 O2 N 102.054955 14.22 1.19 102.0551 1.421 6 31 Threonine frag [M+H-2(H2O)]+ C4 H6 O N 84.0443904 26.46 1.19 84.04455 1.899 6 31 Threonine frag [M+H-CH2O2]+ C3 H8 O N 74.0600404 9.92 1.19 74.06022 2.425 6 125 Homocysteine C4H9NO2S C4H10NO2S 136.04268 100 1.35 136.04265 -0.221 6 125 Homocysteine frag [M+H-H2O]+ C4 H8 O N S 118.032111 27.65 1.35 118.03225 1.178 6 125 Homocysteine frag [M+H-CO]+ C3 H8 N S 90.0371965 18.01 1.35 90.03732 1.372 6 24 L-Glutamine C5H10N2O3 C5 H11 O3 N2 147.07642 39.58 1.19 147.07639 -0.204 6 24 L-Glutamine frag [M+H-NH3]+ C5 H8 O3 N 130.04987 100 1.19 130.04991 0.308 6 54 Inosine C10H12N4O5 C10H13N4O5 269.08806 7.95 6.18 269.08823 0.632 6 54 Inosine frag [M+H-C5H8O4]+ C5 H5 O N4 137.045787 100 6.18 137.04576 -0.197 6 122 Ellagic acid C14H6O8 C14H7O8 303.01354 9.13 303.01352 -0.066 6 120 Pregnenolone C21H32O2 C21H33O2 317.24751 14.75 317.24741 -0.315 6 39 Chlorogenic acid C16H18O9 C16H19O9 355.10236 46 7.98 355.1026 0.676 6 39 Chlorogenic acid frag [M+H-C5H12O6]+ C9 H7 O3 163.038971 100 7.98 163.03888 -0.558 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 7 111 Adenine C5H5N5 C5H6N5 136.06178 1.36 136.06175 -0.22 7 43 Cinnamic acid C9H8O2 C9H9O2 149.05971 11.05 149.05971 0 7 43 Cinnamic acid C9H8O2 C9H9O2 149.05971 14.4 149.05971 0 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 7 36 Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.075691 18.19 2.25 136.07578 0.654 7 62 Biotin C10H16N2O3S C10H17N2O3S 245.09545 100 8.45 245.09557 0.49 7 62 Biotin frag [M+H-H2O]+ C10 H15 O2 N2 S 227.084875 78.9 8.45 227.08492 0.198 7 129 ?-Glutamylcysteine C8H14N2O5S C8H15N2O5S 251.06963 1.68 251.0699 1.075 7 6 Adenosine C10H13N5O4 C10H14N5O4 268.10402 5.88 268.10431 1.082 7 5 Guanosine C10H13N5O5 C10H14N5O5 284.09895 44.66 5.75 284.098888 -0.218 7 5 Guanosine [M+H-C5H8O4]+ C5 H6 O N5 152.056686 100 5.75 152.05666 -0.171 7 5 Guanosine C10H13N5O5 C10H14N5O5 284.09895 52.28 6.16 284.098888 -0.218 7 5 Guanosine [M+H-C5H8O4]+ C5 H6 O N5 152.056686 100 6.16 152.05666 -0.171 8 79 Phenol C6H6O C6H7O 95.04914 6.51 95.04922 0.842 8 32 Taurine C2H7NO3S C2H8NO3S 126.02194 1.21 126.02203 0.714 8 83 Spermidine C7H19N3 C7H20N3 146.16518 100 0.92 146.1651 -0.547 8 83 Spermidine frag [M+H-NH3]+ C7 H17 N2 129.138625 38.96 0.92 129.13858 -0.348 8 83 Spermidine frag [M+H-2(NH3)]+ C7 H14 N 112.112076 46.1 0.92 112.11214 0.571 8 90 Coumarin C9H6O2 C9H7O2 147.04405 10.65 147.0439 -1.02 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 8 28 Methionine [M+H-NH3]+ C5 H9 O2 S 133.031777 21.58 1.68 133.03181 0.248 8 27 Phenylalanine C9H11NO2 C9H12NO2 166.08626 95.63 6.48 166.08611 -0.903 8 27 Phenylalanine [M+H-CH2O2]+ C8 H10 N 120.080776 100 6.48 120.08076 -0.133 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 8 91 L-Citrulline [M+H-NH3]+ C6 H11 O3 N2 159.076419 55.46 1.21 159.07642 0.006 8 10 Cytidine C9H13N3O5 C9H14N3O5 244.09281 29.68 1.37 244.09293 0.492 8 10 Cytidine [M+H-C5H8O4]+ C4 H6 O N3 112.050538 100 1.37 112.05064 0.91 8 38 Linoleic acid C18H32O2 C18H33O2 281.24751 16.66 281.24741 -0.356 9 37 Serine C3H7NO3 C3H8NO3 106.04987 100 1.13 106.04999 1.132 9 37 Serine [M+H-H2O]+ C3 H6 O2 N 88.039305 6.33 1.13 88.03947 1.874 9 37 Serine [M+H-CH2O2]+ C2 H6 O N 60.0443904 8.62 1.13 60.04462 3.824 9 20 L-Homoserine C4H9NO3 C4H10NO3 120.06552 100 1.15 120.06561 0.75 9 20 L-Homoserine [M+H-H2O]+ C4 H8 O2 N 102.054955 3.57 1.15 102.05513 1.715 9 20 L-Homoserine [M+H-CH2O2]+ C3 H8 O N 74.0600404 5.8 1.15 74.06017 1.75 9 7 7-methylguanine C6H7N5O C6H8N5O 166.07234 1.8 166.07233 -0.06 9 7 7-methylguanine C6H7N5O C6H8N5O 166.07234 3.48 166.07245 0.662 9 52 Indoleacetic acid C10H9NO2 C10H10NO2 176.07061 10.18 176.07056 -0.284 9 52 Indoleacetic acid [M+H-CH2O2]+ C9 H8 N 130.065126 10.18 130.06517 0.338 9 73 Ascorbic acid C6H8O6 C6H9O6 177.03937 1.34 177.03916 -1.186 9 73 Ascorbic acid C6H8O6 C6H9O6 177.03937 1.56 177.0394 0.169 9 76 Myo-inositol C6H12O6 C6H13O6 181.07067 17.28 1.16 181.0707 0.166 9 76 Myo-inositol [M+Na]+ C6 H12 O6 Na 203.052609 100 1.16 203.05275 0.694 9 9 Thymidine C10H14N2O5 C10H15N2O5 243.09755 3.42 6.74 243.09772 0.699 9 9 Thymidine [M+H-C5H8O3]+ C5 H7 O2 N2 127.050204 100 6.74 127.05029 0.677 9 87 Androsterone C19H30O2 C19H31O2 291.23186 8.27 14.38 291.23187 0.034 9 87 Androsterone [M+H-H2O]+ C19 H29 O 273.221292 100 14.38 273.22141 0.432 9 87 Androsterone [M+H-2(H2O)]+ C19 H27 255.210727 82.07 14.38 255.21095 0.874 9 102 Myricetin C15H10O8 C15H11O8 319.04485 9.95 319.04467 -0.564 9 108 Quercetin-3-beta-D-glucoside C21H20O12 C21H21O12 465.10276 11.74 9.08 465.10352 1.634 9 108 Quercetin-3-beta-D-glucoside [M+C6H10O5]+ C15 H11 O7 303.049929 100 9.08 303.04971 -0.723 10 168 Sarcosine C3H7NO2 C3H8NO2 90.054959 1.18 90.05501 0.566 10 156 L-2,4 diaminobutyric acid C4H10N2O2 C4H11N2O2 119.08151 100 1.04 119.08166 1.26 10 156 L-2,4 diaminobutyric acid [M+H-H2O]+ C4 H9 O N2 101.07094 68.74 1.04 101.07108 1.385 10 132 2-Aminobenzoic acid C7H7NO2 C7H8NO2 138.054959 7.07 138.05492 -0.282 10 186 Dopamine C8H11NO2 C8H12NO2 154.08626 88.04 1.42 154.08621 -0.324 10 186 Dopamine [M+H-NH3]+ C8 H9 O2 137.059706 100 1.42 137.05968 -0.19 10 186 Dopamine [M+H-CH5NO2]+ C7 H7 91.0542268 47.83 1.42 91.05426 0.365 10 164 Phenyllactic acid C9H10O3 C9H11O3 167.070275 14.18 167.07033 0.329 10 191 5-hydroxy-dl-tryptophan C11H12N2O3 C11H13N2O3 221.092073 53.88 6.41 221.09212 0.213 10 191 5-hydroxy-dl-tryptophan [M+H-NH3]+ C11 H10 O3 N 204.06552 100 6.41 204.06564 0.588 10 152 D-Ribose 5-phosphate C5H11O8P C5H12O8P 231.026438 19.57 1.29 231.02676 1.394 10 152 D-Ribose 5-phosphate [M+H-H2O]+ C5 H10 O7 P 213.015866 100 1.29 213.01591 0.207 10 172 UMP C9H13N2O9P C9H14N2O9P 325.043151 1.6 325.04318 0.089 10 157 Lactulose [M+Na]+ C12 H22 O11 Na 365.10543 1.2 365.10568 0.685 11 131 2,3-Diaminopropionic acid C3H8N2O2 C3H9N2O2 105.06586 100 1.05 105.06565 -1.999 11 131 2,3-Diaminopropionic acid [M+H-NH3]+ C3 H6 O2 N 88.039305 53.71 1.05 88.03941 1.193 11 138 5-Methylcytosine C5H7N3O C5H8N3O 126.066192 100 1.86 126.06628 0.698 11 138 5-Methylcytosine [M+H-NH3]+ C5 H5 O N2 109.039639 4.83 1.86 109.03978 1.293 11 138 5-Methylcytosine C5H7N3O C5H8N3O 126.066192 100 5.4 126.06628 0.698 11 138 5-Methylcytosine [M+H-NH3]+ C5 H5 O N2 109.039639 4.83 5.4 109.03978 1.293 11 193 10-hydroxydecanoic acid C10H20O3 C10H21O3 189.14852 8.78 11.69 189.14867 0.793 11 193 10-hydroxydecanoic acid [M+H-H2O]+ C10 H19 O2 171.137956 100 11.69 171.13791 -0.269 11 193 10-hydroxydecanoic acid [M+H-2(H2O)]+ C10 H17 O 153.127392 85.53 11.69 153.12738 -0.078 11 193 10-hydroxydecanoic acid [M+H-3(H2O)]+ C10 H15 135.116827 22.64 11.69 135.11687 0.318 11 161 N-Acetylgalactosamine C8H15NO6 C8H16NO6 222.097219 48.41 1.29 222.09735 0.59 11 161 N-Acetylgalactosamine[M+H-H2O]+ C8 H14 O5 N 204.086649 100 1.29 204.08684 0.936 11 161 N-Acetylgalactosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.076084 25.22 1.29 186.07634 1.376 11 139 5-Methyldeoxycytidine C10H15N3O4 C10H16N3O4 242.11354 15.42 1.86 242.11369 0.62 11 139 5-Methyldeoxycytidine [M+H-C5H8O3]+ C5 H8 O N3 126.066188 100 1.86 126.06627 0.65 11 139 5-Methyldeoxycytidine C10H15N3O4 C10H16N3O4 242.11354 13.83 5.4 242.11369 0.62 11 139 5-Methyldeoxycytidine [M+H-C5H8O3]+ C5 H8 O N3 126.066188 100 5.4 126.06627 0.65 11 134 kaempferol C15H10O6 C15H12O6 287.05501 11.46 287.05496 -0.174 11 144 dAMP C10H14N5O6P C10H15N5O6P 332.075453 1.92 332.07541 -0.129 11 144 dAMP C10H14N5O6P C10H15N5O6P 332.075453 4.26 332.07541 -0.129 11 159 Melibiose C12H22O11 C12H23O11 343.123495 0.43 1.21 343.12287 -1.822 11 159 Melibiose [M+Na]+ C12 H22 O11 Na 365.105433 100 1.21 365.10568 0.677 12 154 Hydroquinone C6H6O2 C6H7O2 111.04406 9.62 111.04416 0.901 12 194 2-hydroxycaproic acid C6H12O3 C6H13O3 133.08588 15.53 133.08582 -0.451 12 137 5-Hydroxymethyluracil C5H6N2O3 C5H7N2O3 143.045123 1.68 143.04514 0.119 12 169 Tryptamine C10H12N2 C10H13N2 161.107325 16.32 7.73 161.10712 -1.272 12 169 Tryptamine [M+H-NH3]+ C10 H10 N 144.080776 100 7.73 144.0806 -1.222 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 7.89 1.45 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 1.45 180.10178 -0.694 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 9.36 1.81 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 1.81 180.10178 -0.694 12 189 DL-metanephrine C10H15NO3 C10H16NO3 198.11248 6.63 3.77 198.11247 -0.05 12 189 DL-metanephrine [M+H-H2O]+ C10 H14 O2 N 180.101905 100 3.77 180.10178 -0.694 12 162 N-Acetylmannosamine C8H15NO6 C8H16NO6 222.097219 22.99 1.32 222.09735 0.59 12 162 N-Acetylmannosamine [M+H-H2O]+ C8 H14 O5 N 204.086649 100 1.32 204.08676 0.544 12 162 N-Acetylmannosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.076084 34.4 1.32 186.07616 0.408 12 143 Deoxyadenosine C10H13N5O3 C10H14N5O3 252.10912 100 5.85 252.10919 0.278 12 143 Deoxyadenosine [M+H-C5H8O3]+ C5 H6 N5 136.061772 88.42 5.85 136.06177 -0.015 12 143 Deoxyadenosine C10H13N5O3 C10H14N5O3 252.10912 100 6.16 252.10919 0.278 12 143 Deoxyadenosine [M+H-C5H8O3]+ C5 H6 N5 136.061772 87.38 6.16 136.06177 -0.015 12 198 5?-androsterone C19H30O2 C19H31O2 291.23186 4.48 14.17 291.23187 0.034 12 198 5?-androsterone [M+H-H2O]+ C19 H29 O 273.221292 87.38 14.17 273.22125 -0.154 12 198 5?-androsterone [M+H-2(H2O)]+ C19 H27 255.210727 100 14.17 255.21075 0.09 12 175 dGMP C10H14N5O7P C10H15N5O7P 348.070368 5.65 348.07068 0.896 13 142 Cytosine C4H5N3O C4H6N3O 112.050542 4.37 1.3 112.05065 0.964 13 142 Cytosine [M+H-NH3]+ C4 H3 O N2 95.0239893 100 1.3 95.02415 1.691 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 13 136 5-Hydroxylysine C6H16N2O3 C6H15N2O3 163.107723 85.89 1.06 163.10765 -0.448 13 136 5-Hydroxylysine [M+H-H2O]+ C6 H13 O2 N2 145.097154 36.47 1.06 145.09712 -0.234 13 136 5-Hydroxylysine [M+H-CH2O]+ C5 H13 O2 N2 133.09714 100 1.06 133.09714 0 13 136 5-Hydroxylysine [M+H-H2O-NH3]+ C6 H10 O2 N 128.070605 22.54 1.06 128.07066 0.429 13 136 5-Hydroxylysine [M+H-CH5ON]+ C5 H10 O2 N 116.070605 41.29 1.06 116.07072 0.991 13 165 Epinephrine (Adrenaline) C9H13NO3 C9H14NO3 184.09678 18 1.36 184.09686 0.435 13 165 Epinephrine (Adrenaline) [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.36 166.08624 -0.09 13 195 undecanedioic acid C11H20O4 C11H21O4 217.14344 8.53 217.14337 -0.322 13 145 Deoxycytidine C9H13N3O4 C9H14N3O4 228.097887 1.36 228.09801 0.539 13 146 Deoxyinosine C10H12N4O4 C10H13N4O4 253.093136 6.17 253.09323 0.371 13 176 3'-AMP C10H14N5O7P C10H15N5O7P 348.070368 2.62 348.07065 0.81 13 150 D-Maltose [M+Na]+ C12 H22 O11 Na 365.10543 1.38 365.10587 1.205 13 151 D-(-)-Ribose C5 H10 O5 Na 173.04204 1.22 173.04214 0.578 14 170 Uracil C4H4N2O2 C4H5N2O2 113.034558 1.65 113.03468 1.079 14 158 DL-Mandelic acid C8H8O3 C8H9O3 153.054625 9.25 153.05461 -0.098 14 133 3-Methylxanthine C6H6N4O2 C6H7N4O2 167.056356 6.49 167.0563 -0.335 14 190 DL-normetanephrine C9H13NO3 C9H14NO3 184.09678 0.2 1.35 184.09695 0.923 14 190 DL-normetanephrine [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.35 166.08618 -0.452 14 135 12-Hydroxydodecanoic acid C12H24O3 C12H25O3 217.17982 9.79 12.14 217.17987 0.23 14 135 12-Hydroxydodecanoic acid [M+H-H2O]+ C12 H23 O2 199.169257 100 12.14 199.16943 0.869 14 135 12-Hydroxydodecanoic acid C12H24O3 C12H25O3 217.17982 10.97 14.16 217.17987 0.23 14 135 12-Hydroxydodecanoic acid [M+H-H2O]+ C12 H23 O2 199.169257 100 14.16 199.16943 0.869 14 135 12-Hydroxydodecanoic acid [M+H-C4H10O3]+ C8 H15 111.116827 99.33 14.16 111.11691 0.747 14 188 17a-Estradiol C18H24O2 C18H25O2 273.18488 16.19 273.18475 -0.476 14 183 dUMP C9H13N2O8P C9H14N2O8P 309.048236 1.95 309.04794 -0.958 14 183 dUMP C9H13N2O8P C9H14N2O8P 309.048236 3.31 309.04822 -0.052 14 185 GMP C10H14N5O8P C10H15N5O8P 364.065283 1.79 364.065583 0.824 14 185 GMP C10H14N5O8P C10H15N5O8P 364.065283 3.43 364.06552 0.651 14 155 Isomaltose C12 H22 O11 Na 365.10543 1.25 365.10568 0.685 15 211 5-Aminovaleric acid C5H11NO2 C5H12NO2 118.08628 100 1.26 118.08633 0.423 15 211 5-Aminovaleric acid [M+H-NH3]+ C5 H9 O2 101.05971 16 1.26 101.05969 -0.198 15 211 5-Aminovaleric acid [M+H-H2O]+ C5 H10 O N 100.07569 7.17 1.26 100.07574 0.5 15 210 4-Methylcatechol C7H8O2 C7H9O2 125.05968 9.5 125.05984 1.279 15 209 4-Hydroxybenzoic acid C7H6O3 C7H7O3 139.03898 8.01 139.03906 0.575 15 222 L-Glutamic acid C5H9NO4 C5H10NO4 148.06048 100 1.13 148.06035 -0.878 15 222 L-Glutamic acid [M+H-H2O]+ C5 H8 O3 N 130.04987 12.47 1.13 130.05005 1.384 15 227 Orotic acid C5H4N2O4 C5H5N2O4 157.02438 1.52 157.02443 0.318 15 207 2-Hydroxycinnamic acid C9H8O3 C9H9O3 165.05462 100 9.84 165.05461 -0.061 15 207 2-Hydroxycinnamic acid [M+H-H2O]+ C9 H7 O2 147.04406 97.98 9.84 147.04414 0.544 15 214 Caffeic acid C9H8O4 C9H9O4 181.04954 73.04 8.33 181.04964 0.552 15 214 Caffeic acid [M+H-H2O]+ C9 H7 O3 163.03897 100 8.33 163.03903 0.368 15 212 5-Methoxyindoleacetate C11H11NO3 C11H12NO3 206.08118 100 9.89 206.08134 0.776 15 212 5-Methoxyindoleacetate [M+H-CH2O2]+ C10 H10 O N 160.07569 79.59 9.89 160.07567 -0.125 15 213 6-Hydroxymelatonin C13H16N2O3 C13H17N2O3 249.12338 100 8.55 249.12343 0.201 15 213 6-Hydroxymelatonin [M+H-C2H5NO]+ C11 H12 O2 N 190.08626 51.63 8.55 190.08633 0.368 16 296 3-(4-Hydroxyphenyl)propionic acid C9H10O3 C9 H11 O3 167.07027 14.21 167.07034 0.419 16 215 glycodeoxycholate[M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 13.05 414.30026 -0.027 16 225 Methylmalonic acid C4H6O4 C4H7O4 119.03389 78.77 4.11 119.03404 1.26 16 225 Methylmalonic acid [M+H-H2O]+ C4H5O3 101.023321 100 4.11 101.02349 1.673 16 226 N,N-Dimethylaniline C8H11N C8H12N 122.09648 100 6.5 122.09648 0 16 219 Imidazoleacetic acid C5H6N2O2 C5H7N2O2 127.05018 1.29 127.05017 -0.079 16 296 3-(4-Hydroxyphenyl)propionic acid C9H10O3 C9H11O3 167.07028 14.21 167.07027 -0.06 16 221 Indolelactic acid C11H11NO3 C11H12NO3 206.08118 100 9.51 206.08122 0.194 16 221 Indolelactic acid [M+H-H2O]+ C11 H10 O2 N 188.070605 19.5 9.51 188.07085 1.303 16 221 Indolelactic acid [M+H-2(H2O)]+ C11 H8 O N 170.06004 2.25 9.51 170.06007 0.176 16 221 Indolelactic acid [M+H-CH2O2]+ C10 H10 O N 160.075691 9.35 9.51 160.07578 0.556 16 206 21-Deoxycortisol C21H30O4 C21H31O4 347.22169 11.71 347.22134 -1.008 16 215 glycodeoxycholate C26H43NO5 C26H44NO5 450.32138 53.08 13.05 450.32123 -0.333 16 215 glycodeoxycholate[M+H-H2O]+ C26 H42 O4 N 432.310835 48.88 13.05 432.31067 -0.382 16 215 glycodeoxycholate [M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 13.05 414.30026 -0.027 17 233 Trimethylamine oxide C3H9NO C3H10NO 76.07568 1.17 76.07566 -0.263 17 231 Picolinic acid C6H5NO2 C6H6NO2 124.03928 1.35 124.03928 0 17 238 3-Methylhistamine C6H11N3 C6H12N3 126.10258 100 0.96 126.10255 -0.238 17 238 3-Methylhistamine [M+H-NH3]+ C6 H9 N2 109.076025 16.24 0.96 109.07612 0.871 17 230 4-Hydroxyphenylacetic acid C8H8O3 C8H9O3 153.05463 9.21 153.05463 0 17 236 Vanillic acid C8H8O4 C8H9O4 169.04954 8.44 169.04955 0.059 17 232 Pyridoxine C8H11NO3 C8H12NO3 170.08118 100 1.42 170.08107 -0.647 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 43.22 1.42 152.07068 0.493 17 232 Pyridoxine [M+H-2(H2O)]+ C8 H8 O N 134.06004 38.88 1.42 134.06018 1.044 17 232 Pyridoxine C8H11NO3 C8H12NO3 170.08118 100 3.3 170.08127 0.529 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 40.76 3.3 152.07068 0.493 17 232 Pyridoxine [M+H-2(H2O)]+ C8 H8 O N 134.06004 35.22 3.3 134.06018 1.044 17 239 5-Hydroxyindoleacetic acid C10H9NO3 C10H10NO3 192.06548 91.32 8.2 192.06566 0.937 17 239 5-Hydroxyindoleacetic acid [M+H-NH3]+ C9 H8 O N 146.06004 100 8.2 146.06006 0.137 17 237 1-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 1.3 282.1194 -0.992 17 237 1-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 4.15 282.11954 -0.496 17 241 Cyclic AMP C10H12N5O6P C10H13N5O6P 330.05978 6.28 330.05965 -0.394 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 1.32 168.06564 0.714 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 1.32 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 1.32 122.06017 1.065 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 5.5 168.0656 0.476 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 5.5 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 5.5 122.06017 1.065 18 255 Pyridoxal C8H9NO3 C8H10NO3 168.06552 8.22 6.01 168.06558 0.357 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 6.01 150.05498 0.167 18 255 Pyridoxal [M+H-CH2O2]+ C7 H8 O N 122.06004 19.78 6.01 122.06017 1.065 18 254 Phosphoenolpyruvic acid C3H5O6P C3H6O6P 168.98968 1.4 168.98974 0.355 18 256 Pyridoxamine C8H12N2O2 C8H13N2O2 169.09716 1.17 169.09727 0.651 18 256 Pyridoxamine C8H12N2O2 C8H13N2O2 169.09716 1.86 169.09724 0.473 18 251 N-Methyltryptamine C11H14N2 C11H15N2 175.12298 7.85 175.12288 -0.571 18 250 N8-Acetylspermidine C9H21N3O C9H22N3O 188.17574 100 1.11 188.17592 0.957 18 250 N8-Acetylspermidine [M+H-NH3]+ C9 H19 O N2 171.14919 13.62 1.11 171.14922 0.175 18 258 Spermine C10H26N4 C10H27N4 203.22298 1.03 203.22314 0.787 18 253 Panthenol C9H19NO4 C9H20NO4 206.13868 100 6.89 206.13875 0.34 18 253 Panthenol [M+H-H2O]+ C9 H18 O3 N 188.12812 13.69 6.89 188.12836 1.276 18 253 Panthenol [M+H-2(H2O)]+ C9 H16 O2 N 170.117555 5.71 6.89 170.11765 0.558 18 290 Hydrochlorothiazide C7H8ClN3O4S2 C7H9ClN3O4S2 297.97178 8.22 297.97171 -0.235 19 263 Guanidineacetic acid C3H7N3O2 C3H8N3O2 118.0611 1.18 118.06109 -0.085 19 272 Pipecolinic acid C6H11NO2 C6H12NO2 130.08628 1.6 130.08618 -0.769 19 266 L-Aspartic acid C4H7NO4 C4H8NO4 134.04478 1.18 134.04472 -0.448 19 270 N-Methyl-D-aspartic acid (NMDA) C5H9NO4 C5H10NO4 148.06048 1.18 148.06035 -0.878 19 261 3-Hydroxyanthranilic acid C7H7NO3 C7H8NO3 154.04988 7.1 154.04994 0.389 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 19 320 Xanthopterin C6H5N5O2 C6H6N5O2 180.051604 2.28 180.05155 -0.3 19 320 Xanthopterin C6H5N5O2 C6H6N5O2 180.051604 3.9 180.05161 0.033 19 271 Phosphoserine C3H8NO6P C3H9NO6P 186.01618 1.18 186.0163 0.645 19 265 Kynurenic acid C10H7NO3 C10H8NO3 190.04988 7.9 190.05006 0.947 19 269 L-Homocystine C8H16N2O4S2 C8H17N2O4S2 269.06248 1.4 269.06223 -0.929 19 264 Hexadecanedioic acid C16H30O4 C16H31O4 287.22168 42.64 14.48 287.22174 0.209 19 264 Hexadecanedioic acid [M+H-H2O]+ C16 H29 O3 269.211121 100 14.48 269.21127 0.553 19 264 Hexadecanedioic acid [M+H-2(H2O)]+ C16 H27 O2 251.200557 11.2 14.48 251.20081 1.007 20 287 Glyceraldehyde C3H6O3 C3H7O3 91.03898 6.79 91.03908 1.098 20 276 4-Guanidinobutyric acid C5H11N3O2 C5H12N3O2 146.09238 100 1.34 146.09229 -0.616 20 276 4-Guanidinobutyric acid [M+H-H2O]+ C5 H10 O N3 128.081839 2.1 1.34 128.08186 0.164 20 276 4-Guanidinobutyric acid [M+H-H2O-NH3]+ C5 H7 O N2 111.055289 13.14 1.34 111.0554 1 20 283 Imidazolelactic acid C6H8N2O3 C6H9N2O3 157.06078 100 1.31 157.06062 -1.019 20 283 Imidazolelactic acid [M+H-CH2O2]+ C5 H7 O N2 111.055289 30.42 1.31 111.0554 1 20 302 3-Methoxyphenylacetic acid C9H10O3 C9H11O3 167.07027 14.25 167.07019 -0.479 20 279 Dihydroxyacetone phosphate C3H7O6P C3H8O6P 171.00528 1.31 171.00533 0.292 20 282 Guanidinosuccinic acid C5H9N3O4 C5H10N3O4 176.06658 1.26 176.06645 -0.738 20 278 Cysteinylglycine (Cys-Gly) C5H10N2O3S C5H11N2O3S 179.04848 1.31 179.04816 -1.787 20 289 DL-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 52.79 7.49 205.09709 -0.341 20 289 DL-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.070605 100 7.49 188.07054 -0.346 20 289 DL-Tryptophan [M+H-NH3-H2O]+ C11 H8 O N 170.06004 2.69 7.49 170.06004 0 20 289 DL-Tryptophan [M+H-CH2O2]+ C10 H11 N2 159.091675 3.32 7.49 159.09164 -0.22 20 277 Carnosine C9H14N4O3 C9H15N4O3 227.11388 1.1 227.11397 0.396 20 275 Xanthosine C10H12N4O6 C10H13N4O6 285.08298 32.4 6.56 285.08289 -0.316 20 275 Xanthosine [M+H-C5H8O4]+ C5 H5 O2 N4 153.040702 100 6.56 153.04056 -0.928 20 288 17a-Hydroxyprogesterone C21H30O3 C21H31O3 331.22677 13.44 331.22651 -0.785 20 288 17a-Hydroxyprogesterone [M+H-H2O]+ C21 H29 O2 313.216207 13.44 313.2164 0.616 21 291 Metformin C4H11N5 C4H12N5 130.10868 1.28 130.10866 -0.154 21 293 mono-Methyl hydrogen succinate C5H8O4 C5H9O4 133.04958 5.45 7.16 133.0495 -0.601 21 293 mono-Methyl hydrogen succinate [M+H-H2O]+ C5 H7 O3 115.038971 100 7.16 115.03905 0.687 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 21 224 Methylimidazoleacetic acid C6H8N2O2 C6H9N2O2 141.06588 100 1.34 141.06567 -1.489 21 224 Methylimidazoleacetic acid [M+H-CH2O2]+ C5 H7 N2 95.0603748 24.15 1.34 95.06049 1.212 21 247 D-Glutamine C5H10N2O3 C5H11N2O3 147.07642 1.18 147.07626 -1.088 21 301 p-Coumaric acid C9H8O3 C9H9O3 165.05462 9.18 165.05461 -0.061 21 301 p-Coumaric acid [M+H-H2O]+ C9 H7 O2 147.044056 9.18 147.04404 -0.109 21 301 p-Coumaric acid [M+H-CH2O2]+ C8 H7 O 119.049141 9.18 119.04922 0.664 21 305 trans-Aconitic acid C6H6O6 C6H7O6 175.02372 5.07 175.02354 -1.028 21 220 Indoleacrylic acid C11H9NO2 C11H10NO2 188.07058 67.57 10.6 188.07057 -0.053 21 220 Indoleacrylic acid [M+H-H2O]+ C11 H8 O N 170.06004 100 10.6 170.05997 -0.412 21 220 Indoleacrylic acid C11H9NO2 C11H10NO2 188.07058 72.34 11.61 188.07057 -0.053 21 220 Indoleacrylic acid [M+H-H2O]+ C11 H8 O N 170.06004 100 11.61 170.05997 -0.412 21 295 Azelaic acid C9H16O4 C9H17O4 189.11214 14.83 9.82 189.11212 -0.106 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 22 311 Methyl 4-hydroxyphenylacetate C9H10O3 C9H11O3 167.07027 14.29 167.07025 -0.12 22 316 N-Acetyl-L-leucine C8H15NO3 C8H16NO3 174.11247 100 8.83 174.11243 -0.23 22 316 N-Acetyl-L-leucine [M+H-H2O]+ C8 H14 O2 N 156.10191 23.17 8.83 156.10194 0.192 22 316 N-Acetyl-L-leucine [M+H-CH2O2]+ C7 H14 O N 128.10699 18.57 8.83 128.10712 1.015 22 318 N-Acetyl-D-penicillamine C7H13NO3S C7 H14 O3 N S 192.06889 8.17 192.06889 0 22 318 N-Acetyl-D-penicillamine [M+H-H2O]+ C7 H12 O2 N S 174.05833 8.17 174.05838 0.287 22 318 N-Acetyl-D-penicillamine [M+H-CH2O2]+ C6 H12 O N S 146.06341 8.17 146.06348 0.479 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) C9H11NO4 C9H12NO4 198.07608 100 1.71 198.07622 0.707 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 32.12 1.71 152.07066 0.329 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) C9H11NO4 C9H12NO4 198.07608 100 2.59 198.07622 0.707 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 30.02 2.59 152.07066 0.329 22 308 N-Acetylglycine C4H7NO3 C4H8NO3 118.04988 100 1.53 118.04997 0.762 22 308 N-Acetylglycine C2 H6 O2 N 76.03931 73.12 1.53 76.03937 0.789 22 309 Gibberellic acid C19H22O6 C19H23O6 347.14888 1.14 9.09 347.14911 0.663 22 309 Gibberellic acid [M+H-H2O]+ C19 H21 O5 329.13835 71.89 9.09 329.13809 -0.79 22 309 Gibberellic acid [M+H-2(H2O)]+ C19 H19 O4 311.12779 54.34 9.09 311.12756 -0.739 22 309 Gibberellic acid [M+H-H2O-CH2O2]+ C18 H19 O3 283.13287 100 9.09 283.13266 -0.742 22 292 L-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 78.24 7.37 205.0973 0.683 22 292 L-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.07061 100 7.37 188.07048 -0.691 22 315 mono-Methyl adipate C7H12O4 C7H13O4 161.08084 20.47 8.82 161.08083 -0.062 22 315 mono-Methyl adipate [M+H-H2O]+ C7 H11 O3 143.07027 100 8.82 143.0703 0.21 22 314 Xanthurenic acid C10H7NO4 206.04479 7.57 206.04491 0.582 22 267 L-Cystine C6H12N2O4S2 241.03118 1.09 241.03127 0.373 23 329 Pyrrole-2-carboxylic acid C5H5NO2 C5H6NO2 112.03928 7.87 112.03943 1.339 23 324 D-Threitol C4H10O4 C4H11O4 123.065187 32.46 1.27 123.06525 0.512 23 324 D-Threitol [M+H-H2O]+ C4 H9 O3 105.054621 100 1.27 105.05476 1.323 23 324 D-Threitol [M+H-2(H2O)]+ C4 H7 O2 87.044056 87.54 1.27 87.0442 1.654 23 323 Cystamine C4H12N2S2 C4H13N2S2 153.05147 100 1.03 153.05138 -0.588 23 323 Cystamine [M+H-C2H5N]+ C2 H6 N S2 107.993617 67.85 1.03 107.99374 1.139 23 331 4-Hydroxy-3-methylbenzoic acid C8H8O3 C8H9O3 153.05463 9.19 153.05454 -0.588 23 334 N-Acetylhistamine C7H11N3O C7H12N3O 154.09748 100 1.32 154.09741 -0.454 23 334 N-Acetylhistamine [M+H-C2H5NO]+ C5 H7 N2 95.0603748 32.67 1.32 95.06044 0.686 23 337 N-Acetyl-ornithine C7H14N2O3 C7H15N2O3 175.10768 100 1.25 175.10767 -0.057 23 337 N-Acetyl-ornithine [M+H-H2O]+ C7 H13 O2 N2 157.097154 16.96 1.25 157.09723 0.484 23 326 Ferulic acid C10H10O4 C10H11O4 195.065187 56.51 9.39 195.06522 0.169 23 326 Ferulic acid [M+H-H2O]+ C10 H9 O3 177.054621 100 9.39 177.05457 -0.288 23 326 Ferulic acid C10H10O4 C10H11O4 195.065187 9.39 195.06522 0.169 23 335 trans-Dehydroandrosterone (DHEA) C19H28O2 C19H29O2 289.21621 13.13 289.21646 0.864 23 332 Octyl Beta-D-glucopyranoside C14H28O6 C14H29O6 293.19588 10.73 293.19608 0.682 23 327 Esculin C15H16O9 C15H17O9 341.086712 7.67 341.08679 0.229 23 333 Dehydrocholic acid C24H34O5 C24H35O5 403.247904 49.22 11.91 403.24812 0.536 23 333 Dehydrocholic acid [M+H-H2O]+ C24 H33 O4 385.237336 100 11.91 385.23755 0.556 23 333 Dehydrocholic acid [M+H-2(H2O)]+ C24 H31 O3 367.226771 69.43 11.91 367.22708 0.841 23 333 Dehydrocholic acid [M+H-3(H2O)]+ C24 H29 O2 349.216207 18.61 11.91 349.21637 0.467 23 336 glycochenodeoxycholic acid C26H43NO5 C26H44NO5 450.32138 5.4 12.84 450.32172 0.755 23 336 glycochenodeoxycholic acid [M+H-H2O]+ C26 H42 O4 N 432.310835 37.99 12.84 432.31088 0.104 23 336 glycochenodeoxycholic acid [M+H-2(H2O)]+ C26 H40 O3 N 414.300271 100 12.84 414.30051 0.577 24 339 Beta-Alanine C3H7NO2 C3H8NO2 90.054958 1.14 90.05508 1.355 24 310 3-Phenoxypropionic acid C9H10O3 C9H11O3 167.070268 14.25 167.07027 0.012 24 350 (+-)-Salsolinol hydrochloride C10H13NO2,HCL C10H14NO2 180.10191 100 1.97 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride [M+H-NH3]+ C10 H11 O2 163.075356 12.84 1.97 163.07536 0.025 24 350 (+-)-Salsolinol hydrochloride [M+H-NH3-H2O]+ C10 H9 O 145.064792 3.11 1.97 145.0648 0.055 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 4.3 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 5.78 180.1019 -0.056 24 350 (+-)-Salsolinol hydrochloride C10H13NO2 C10H14NO2 180.10191 6.16 180.1019 -0.056 24 348 (+-)-alpha-Lipoamide C17H21NO4 C8H16NOS2 206.06679 64.57 10.47 206.06679 0 24 348 (+-)-alpha-Lipoamide [M+H-NH3]+ C8 H13 O S2 189.040233 100 10.47 189.04019 -0.227 24 348 (+-)-alpha-Lipoamide [M+H-NH3-H2O]+ C8H15NOS2 171.029668 20.47 10.47 171.0296 -0.398 24 346 (+)-Catechin C15H14O6 C15H15O6 291.08631 8.07 291.08619 -0.412 24 344 (-)-Scopolamine C17H21NO4 C17H22NO4 304.15434 7.78 304.15389 -1.48 24 338 Corticosterone C21H30O4 C21H31O4 347.22169 100 11.7 347.2216 -0.259 24 338 Corticosterone [M+H-H2O]+ C21 H29 O3 329.211121 11.13 11.7 329.21136 0.726 25 588 Octanal C8H16O C8H17O 129.127395 13.95 129.1274 0.039 25 421 Agmatine C5H14N4 C5H15N4 131.12912 100 1.05 131.12909 -0.229 25 421 Agmatine [M+H-NH3]+ C5 H12 N3 114.102574 63.53 1.05 114.10261 0.316 25 679 5-Aminolevulinic acid C5H9NO3 C5H10NO3 132.065523 100 1.21 132.06553 0.053 25 679 5-Aminolevulinic acid [M+H-H2O]+ C5 H8 O2 N 114.054955 37.51 1.21 114.05505 0.833 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 25 677 4-Imidazoleacrylic acid (urocanic acid) C6H6N2O2 C6H7N2O2 139.05021 100 1.37 139.05001 -1.438 25 677 4-Imidazoleacrylic acid (urocanic acid)[M+H-H2O]+ C6 H5 O N2 121.039639 14.3 1.37 121.03971 0.587 25 354 (S)-(-)-Perillic acid C10H14O2 C10H15O2 167.10668 12.62 167.10666 -0.12 25 486 Diphenhydramine C17H21NO C17H22NO 256.169594 42.62 10.08 256.16949 -0.406 25 486 Diphenhydramine [M+H-C4H11NO]+ C13 H11 167.085527 100 10.08 167.08528 -1.478 25 486 Diphenhydramine [M+H-C4H13NO]+ C13 H9 165.069877 33.78 10.08 165.07016 1.714 25 486 Diphenhydramine [M+H-C5H14NO]+ C12 H8 152.062052 30.19 10.08 152.06207 0.118 25 623 S-Lactoylglutathione C13H21N3O8S C13H22N3O8S 380.112215 5.91 380.11249 0.723 26 734 O-Acetyl-L-serine C5H9NO4 C5H10NO4 148.06048 1.27 148.06052 0.27 26 330 4-Hydroxy-2-methylbenzoic acid C8H8O3 C8H9O3 153.05463 8.88 153.0546 -0.196 26 298 Methionine sulfoxide C5H11O3NS C5H12O3NS 166.05325 1.22 166.0533 0.301 27 430 Aniline C6H7N C6H8N 94.06513 1.95 94.06521 0.85 27 581 Nicotinamide C6H6N2O C6H7N2O 123.05529 1.82 123.05522 -0.569 27 352 D-Pyroglutamic acid (corrige) C5H7NO3 C5H8NO3 130.04987 1.98 130.04979 -0.615 27 352 D-Pyroglutamic acid (corrige) C5H7NO3 C5H8NO3 130.04987 3.05 130.04979 -0.615 27 659 D-(+)-Arabitol C5H125O5 C5H13O5 153.07576 47.91 1.24 153.0757 -0.392 27 659 D-(+)-Arabitol [M+Na]+ C5 H12 O5 Na 175.05769 100 1.24 175.05771 0.114 27 659 D-(+)-Arabitol [M+H-H2O]+ C5 H11 O4 135.06519 34.98 1.24 135.06523 0.296 27 306 2,4-Quinolinediol C9H7NO2 C9H8NO2 162.05496 9.15 162.05468 -1.728 27 381 2-Isopropylmalic acid C7H12O5 C7H13O5 177.07575 7.89 177.07581 0.339 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 27 472 d-Desthiobiotin C10H18N2O3 C10H19N2O3 215.13902 100 8.87 215.13887 -0.697 27 472 d-Desthiobiotin [M+H-H2O]+ C10 H17 O2 N2 197.12845 60.91 8.87 197.12856 0.558 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 2.66 238.09361 0.63 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 3.6 238.09361 0.63 27 407 6-Biopterin C9H11N5O3 C9H12N5O3 238.09346 5.43 238.09361 0.63 27 761 Homogentisic acid [M+Na]+ C8 H8 O4 Na 191.03148 1.17 191.03168 1.047 28 577 N-Acetylputrescine C6H14N2O C6H15N2O 131.11789 100 1.31 131.11801 0.915 28 577 N-Acetylputrescine [M+H-NH3]+ C6 H12 O N 114.09134 18.14 1.31 114.09149 1.315 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 28 408 6-Hydroxypyridine-3-carboxylic acid (6-hydroxynicotinic acid) C6H5NO3 C6H6NO3 140.03422 5.84 140.03418 -0.286 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 2.04 150.07742 -0.067 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 2.59 150.07742 -0.067 28 568 N6-Methyladenine C6H7N5 C6H8N5 150.07743 4.7 150.07742 -0.067 28 770 Indole-2-carboxylic acid C9H7NO2 C9H8NO2 162.05496 9.13 162.05484 -0.74 28 770 Indole-2-carboxylic acid C9H7NO2 C9H8NO2 162.05496 10.88 162.05484 -0.74 28 575 N-Acetyl-L-aspartic acid C6H11NO5 C6H10NO5 176.05535 100 1.79 176.05539 0.227 28 575 N-Acetyl-L-aspartic acid [M+H-H2O]+ C6 H8 O4 N 158.04478 36.23 1.79 158.04478 0 28 575 N-Acetyl-L-aspartic acid C6H9NO5 C6H10NO5 176.05535 72.97 2.34 176.05539 0.227 28 575 N-Acetyl-L-aspartic acid [M+H-H2O]+ C6 H8 O4 N 158.04478 100 2.34 158.04478 0 28 579 N-Formyl-L-methionine C6H11NO3S C6H12NO3S 178.05324 7.44 178.05321 -0.168 28 583 Nicotinuric acid C8H8N2O3 C8H9N2O3 181.06077 4.78 181.06085 0.442 28 583 Nicotinuric acid C8H8N2O3 C8H9N2O3 181.06077 3.38 181.06085 0.442 28 572 N-Acetyl-D-glucosamine C8H15NO6 C8H16NO6 222.09722 22.54 1.23 222.09734 0.54 28 572 N-Acetyl-D-glucosamine [M+H-H2O]+ C8 H14 O5 N 204.08665 100 1.23 204.08675 0.49 28 572 N-Acetyl-D-glucosamine [M+H-2(H2O)]+ C8 H12 O4 N 186.07608 25.57 1.23 186.07614 0.322 28 621 Sepiapterin C9H11N5O3 C9H12N5O3 238.09346 6.98 238.09352 0.252 29 42 Benzoic acid C7H6O2 C7H7O2 123.04406 16.17 123.0441 0.325 29 775 Indole-3-carboxylic acid C9H7NO2 C9H8NO2 162.05496 9.77 162.05484 -0.74 29 990 2-Methylhippuric acid (ortho-Methylhippuric acid) C10H13NO3 C10H12NO3 194.08117 72.1 8.82 194.08124 0.361 29 990 2-Methylhippuric acid (ortho-Methylhippuric acid) [M+H-C2H5NO2]+ C8 H7 O 119.04914 100 8.82 119.04917 0.252 29 831 Gluconic acid C6H12O7 C6H13O7 197.06558 1.27 197.06575 0.863 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 29 541 Ergothioneine [M+H-CO2]+ C8 H16 N3 S 186.10594 24.54 1.35 186.10606 0.645 30 737 p-Anisic acid C8H8O3 C8H9O3 153.0546 100 10.27 153.05452 -0.523 30 737 p-Anisic acid [M+H-H2O]+ C8 H7 O2 135.0441 31.44 10.27 135.04404 -0.444 30 1048 7-Methylxanthine C6H6N4O2 C6H7N4O2 167.0564 6.42 167.05629 -0.658 30 784 Methyl indole-3-acetate C11H11NO2 C11H12NO2 190.0863 49.18 11.96 190.08608 -1.157 30 784 Methyl indole-3-acetate [M+H-C2H4O2]+ C9 H8 N 130.0651 100 11.96 130.065 -0.769 30 1014 1,7-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.0669 7.3 197.06694 0.203 30 1030 Dimethyl suberate C10H18O4 C10H19O4 203.1278 100 12.65 203.12778 -0.098 30 1030 Dimethyl suberate [M+H-CH4O]+ C9 H15 O3 171.1016 46.98 12.65 171.10152 -0.468 30 1030 Dimethyl suberate [M+H-2(CH4O)]+ C8 H11 O2 139.0754 14.2 12.65 139.07535 -0.36 30 413 Acetyl-N-formyl-5-methoxykynurenamine C13H15N2O4 C13H16N2O4 265.1183 89.71 9.16 265.11831 0.038 30 413 Acetyl-N-formyl-5-methoxykynurenamine [M+H-H2O]+ C13 H15 O3 N2 247.1077 32.3 9.16 247.10783 0.526 30 413 Acetyl-N-formyl-5-methoxykynurenamine [M+H-CO]+ C12 H17 O3 N2 237.1234 100 9.16 237.12354 0.59 30 404 5'-Deoxy-5'-(methylthio)adenosine C11H15N5O3S C11H16N5O3S 298.0968 7.33 298.09671 -0.302 30 582 Nicotinic acid mononucleotide C11H14NO9P C11H15NO9P 336.0479 1.35 336.04807 0.506 30 582 Nicotinic acid mononucleotide C11H14NO9P C11H15NO9P 336.0479 1.62 336.04807 0.506 30 1040 Glycoursodeoxycholic acid C26H41NO5 C26H44NO5 450.3214 5.11 11.72 450.32181 0.91 30 1040 Glycoursodeoxycholic acid [M+H-H2O]+ C26 H42 O4 N 432.3108 34.77 11.72 432.31088 0.185 30 1040 Glycoursodeoxycholic acid [M+H-2(H2O)]+ C26 H40 O3 N 414.3003 100 11.72 414.30054 0.579 31 947 (+-)-Mevalonolactone C6H10O3 C6H11O3 131.07027 100 5.83 131.07031 0.305 31 947 (+-)-Mevalonolactone [M+H-H2O]+ C6 H9 O2 113.05971 93.69 5.83 113.05987 1.415 31 889 trans-4-hydroxy-L-proline C5H9NO3 C5H10NO3 132.06552 1.24 132.06557 0.379 31 1015 Salicylamide C7H7NO2 C7H8NO2 138.05496 100 9.06 138.05493 -0.217 31 1015 Salicylamide [M+H-NH3]+ C7 H5 O2 121.02841 67.95 9.06 121.02845 0.331 31 911 Acetaminophen (4-Acetamidophenol) C8H9NO2 C8H10NO2 152.07061 7.35 152.0705 -0.723 31 1032 9-Methyluric acid C6H6N4O3 C6H7N4O3 183.05127 5.68 183.05138 0.601 31 1005 4-Methylhippuric acid (para-Methylhippuric acid) C10H11NO3 C10H12NO3 194.08117 9.37 194.08127 0.515 31 1024 1,3-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.06692 7.03 197.06705 0.66 31 1039 Diethyladipate C10H18O4 C10H19O4 203.12779 12.74 203.12787 0.394 32 487 DL-3-Aminoisobutyric acid C4H9NO2 C4H10NO2 104.07061 100 1.24 104.07046 -1.441 32 487 DL-3-Aminoisobutyric acid [M+H-H2O]+ C4 H8 O N 86.06004 10.74 1.24 86.06011 0.813 32 969 4-Aminophenol C6H7NO C6H8NO 110.06004 1.31 110.05996 -0.727 32 439 Betaine C5H11NO2 C5H12NO2 118.08626 1.26 118.08633 0.593 32 1017 Resorcinol monoacetate C8H8O3 C8H9O3 153.05463 10.09 153.05461 -0.131 32 1017 Resorcinol monoacetate C8H8O3 C8H9O3 153.05463 11.5 153.0546 -0.196 32 665 (-)-Nicotine C10H14N2 C10H15N2 163.12298 100 1.31 163.12297 -0.061 32 665 (-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 33.12 1.31 132.08061 -1.287 32 665 (-)-Nicotine [M+H-CH7N]+ C9 H8 N 130.06513 14.57 1.31 130.06514 0.077 32 1045 Cotinine C10H12N2O C10H13N2O 177.10224 1.99 177.10214 -0.565 32 1041 1-Methyluric acid C6H6N4O3 C6H7N4O3 183.05127 6.39 183.05142 0.819 32 576 N-Acetyl-L-glutamic acid C7H11NO5 C7H12NO5 190.071 2.36 190.07117 0.894 32 576 N-Acetyl-L-glutamic acid C7H11NO5 C7H12NO5 190.071 3.68 190.07126 1.368 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) C10H11NO3 C10H12NO3 194.08117 100 9.37 194.08128 0.567 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C2 H5 O2 N]+ C8 H7 O 119.04914 43.06 9.37 119.04925 0.924 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+ C7 H7 91.05423 36.18 9.37 91.05429 0.659 32 1025 3,7-Dimethyluric acid C7H8N4O3 C7H9N4O3 197.06692 6.56 197.06699 0.355 33 1046 3-Aminophenol C6H7NO C6H8NO 110.06004 1.43 110.05994 -0.909 33 991 2-aminoethylphosphonic acid C2H8NO3P C2H9NO3P 126.03146 100 1.11 126.03155 0.714 33 991 2-aminoethylphosphonic acid [M+H-NH3]+ C2 H6 O3 P 109.00491 11.84 1.11 109.00509 1.651 33 574 N-Acetyl-L-alanine C5H9NO3 C5H10NO3 132.06552 100 3.17 132.06561 0.681 33 574 N-Acetyl-L-alanine [M+H-H2O]+ C5 H8 O2 N 114.05496 21.9 3.17 114.05516 1.754 33 574 N-Acetyl-L-alanine C5H9NO3 C5H10NO3 132.06552 100 4 132.06561 0.681 33 574 N-Acetyl-L-alanine [M+H-H2O]+ C5 H8 O2 N 114.05496 21.9 4 114.05516 1.754 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 33 894 2,2-Dimethylsuccinic acid C6H10O4 C6H11O4 147.06519 16.43 8 147.0652 0.068 33 894 2,2-Dimethylsuccinic acid [M+H-H2O]+ C6 H9 O3 129.05462 100 8 129.05472 0.775 33 684 Adonitol C5H12O5 C5H13O5 153.07575 1.2 153.07579 0.261 33 977 1-Methylxanthine C6H6N4O2 C6H7N4O2 167.05636 6.65 167.05634 -0.12 33 1037 Ala-Tyr (alanyltyrosine) C12H16N2O4 C12H17N2O4 253.11829 6.15 253.11848 0.751 33 742 Beta-Nicotinamide mononucleotide C11H15N2O8P C11H16N2O8P 335.06388 1.28 335.06384 -0.119 33 959 D-(+)-Galacturonic acid [M+Na]+ C6 H10 O7 Na 217.03187 1.22 217.03197 0.461 34 727 N,N-Dimethylglycine C4H9NO2 C4H10NO2 104.07061 1.26 104.07074 1.249 34 1047 2-Aminophenol C6H7NO C6H8NO 110.06004 2.14 110.06021 1.545 34 942 Nicotinamide N-oxide C6H6N2O2 C6H7N2O2 139.05021 2.54 139.05027 0.431 34 999 3-Hydroxypicolinic acid C6H5NO3 C6H6NO3 140.03422 4.37 140.03429 0.5 34 678 4-Pyridoxic acid C8H9NO4 C8H10NO4 184.06044 100 6.08 184.06049 0.272 34 678 4-Pyridoxic acid [M+H-H2O]+ C8 H8 O3 N 166.04987 32.29 6.08 166.0499 0.181 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) C4H9NO2 C4H10NO2 104.07061 100 1.25 104.07075 1.345 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+ C3 H8 N 58.06513 20.4 1.25 58.06501 -2.067 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 36 893 Dihydrouracil C4H6N2O2 C4H7N2O2 115.05021 1.57 115.05033 1.043 36 986 Hypoxanthine C5H4N4O C5H5N4O 137.04579 1.78 137.04578 -0.073 36 986 Hypoxanthine C5H4N4O C5H5N4O 137.04579 3.15 137.04587 0.584 36 988 2-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.32 138.05482 -1.014 36 987 3-Methylglutaric acid C6H10O4 C6H11O4 147.06519 1.25 7.41 147.06522 0.204 36 987 3-Methylglutaric acid [M+H-H2O]+ C6 H9 O3 129.05462 100 7.41 129.05473 0.852 36 987 3-Methylglutaric acid [M+H-CH2O2]+ C5 H9 O2 101.05971 58.13 7.41 101.05977 0.594 36 676 3-Hydroxy-3-methylglutaric acid C6H10O5 C6H11O5 163.06011 5.12 163.06021 0.613 36 910 (+-)-Nicotine C10H14N2 C10H15N2 163.12298 100 1.32 163.1228 -1.103 36 910 (+-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 32.03 1.32 132.0807 -0.606 36 910 (+-)-Nicotine [M+H-CH7N]+ C9 H8 N 130.06513 14.14 1.32 130.06522 0.692 36 910 (+-)-Nicotine [M+H-C3H7N]+ C7 H8 N 106.06513 10.07 1.32 106.06515 0.189 36 317 4-(Hydroxymethyl)phenylacetic acid C9H10O3 C9H11O3 167.07027 14.19 167.07028 0.06 36 904 N-Acetyl-L-methionine C7H13NO3S C7H14NO3S 192.0689 100 7.72 192.06901 0.573 36 904 N-Acetyl-L-methionine [M+H-H2O]+ C7 H12 O2 N S 174.05833 26.95 7.72 174.0583 -0.172 36 882 N-Acetyl-L-phenylalanine C11H11NO3 C11H12NO3 208.09682 100 9.22 208.09687 0.24 36 882 N-Acetyl-L-phenylalanine [M+H-H2O]+ C11 H12 O2 N 190.08626 9.02 9.22 190.08647 1.105 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O]+ (Phe) C9 H12 O2 N 166.08626 16.2 9.22 166.0863 0.241 36 882 N-Acetyl-L-phenylalanine [M+H-CH2O2]+ C10 H12 O N 162.09134 9.75 9.22 162.09143 0.555 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O-CH2O2]+ (Phe-CH2O2) C8 H10 N 120.08078 78.46 9.22 120.08084 0.5 36 882 N-Acetyl-L-phenylalanine [M+H-C2H2O-CH2O2-NH3]+ (Phe-CH2O2-NH3) C8 H7 103.05423 22.9 9.22 103.05434 1.067 36 1044 2-Methylguanosine (N2-Methylguanosine) C11H15N5O5 C11H16N5O5 298.1146 65.98 6.65 298.11447 -0.436 36 1044 2-Methylguanosine (N2-Methylguanosine)[M+H-C5H8O4]+ C6 H8 O N5 166.07234 100 6.65 166.07231 -0.181 37 671 2-Aminoisobutyric acid (2-Methylalanine) C4H9NO2 C4H10NO2 104.07061 100 1.27 104.07071 0.961 37 671 2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+ C3 H8 N 58.06513 8.94 1.27 58.06539 4.478 37 975 Erythrono-1,4-lactone (D-Erythronic acid ?-lactone) C4H6O4 C4H7O4 119.03389 1.33 119.03392 0.252 37 395 3-Ureidopropionic acid C4H8N2O3 C4H9N2O3 133.06077 100 1.62 133.06082 0.376 37 395 3-Ureidopropionic acid [M+H-H2O]+ C4 H7 O2 N2 115.0502 53.58 1.62 115.05038 1.565 37 1000 4-Aminobenzoic acid C7H7NO2 C7H8NO2 138.05496 6.99 138.05482 -1.014 37 989 Monomethyl glutaric acid C6H10O4 C6H11O4 147.06519 5.86 8.05 147.06518 -0.068 37 989 Monomethyl glutaric acid [M+H-H2O]+ C6H10O4 129.05462 100 8.05 129.05463 0.077 37 989 Monomethyl glutaric acid [M+H-CH2O2]+ C5 H9 O2 101.05971 66.96 8.05 101.05977 0.594 37 955 N-Acetyl-DL-serine C5H9NO4 C5H10NO4 148.06044 100 1.42 148.06045 0.068 37 955 N-Acetyl-DL-serine [M+H-H2O]+ C5 H8 O3 N 130.04987 29.94 1.42 130.04991 0.308 37 955 N-Acetyl-DL-serine [M+H-C2H2O]+ C3 H8 O3 N 106.04987 39.59 1.42 106.05 1.226 37 955 N-Acetyl-DL-serine [M+H-C2H2O-CH2O2]+ C2 H6 O N 60.04439 20.36 1.42 60.04463 3.997 37 387 3,4-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 7.25 155.0338 -0.581 37 1008 3,3-Dimethylglutaric acid C7H12O4 C7H13O4 161.08084 1.66 8.28 161.08078 -0.372 37 1008 3,3-Dimethylglutaric acid [M+H-H2O]+ C7 H11 O3 143.07027 100 8.28 143.07022 -0.349 37 1008 3,3-Dimethylglutaric acid[M+H-CH2O2]+ C6 H11 O2 115.07536 23.62 8.28 115.07548 1.043 37 1008 3,3-Dimethylglutaric acid C7H12O4 C7H13O4 161.08084 1.66 9.87 161.08078 -0.372 37 1008 3,3-Dimethylglutaric acid [M+H-H2O]+ C7 H11 O3 143.07027 100 9.87 143.07022 -0.349 37 1008 3,3-Dimethylglutaric acid[M+H-CH2O2]+ C6 H11 O2 115.07536 23.62 9.87 115.07548 1.043 37 391 3-Hydroxy-4-methoxycinnamic acid (=Isoferulic acid) C10H10O4 C10H11O4 195.06519 41.58 9.5 195.06522 0.154 37 391 3-Hydroxy-4-methoxycinnamic acid (=Isoferulic acid) [M+H-H2O]+ C10 H9 O3 177.05462 100 9.5 177.05457 -0.282 37 949 Val-Pro C10H18N2O3 C10H19N2O3 215.13902 100 6.32 215.13911 0.418 37 949 Val-Pro [M+H-C5H9ON]+ C5 H10 O2 N 116.07061 13.06 6.32 116.07074 1.12 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 1.42 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 86.99 1.42 166.07234 0 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 1.9 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 87.32 1.42 166.07234 0 37 1043 7-Methylguanosine C11H15N5O5 C11H16N5O5 298.1146 100 5.58 298.11462 0.067 37 1043 7-Methylguanosine [M+H-C5H8O4]+ C6 H8 O N5 166.07234 85.79 1.42 166.07234 0 38 313 3-methylsalicylic acid (3-Cresotinic acid) C8H8O3 C8H9O3 153.05463 9.21 153.05461 -0.131 38 675 3-Aminosalicylic acid C7H7NO3 C7H8NO3 154.04987 85.07 1.96 154.04982 -0.325 38 675 3-Aminosalicylic acid[M+H-H2O]+ C7 H6 O2 N 136.03931 100 1.96 136.03935 0.294 38 675 3-Aminosalicylic acid [M+H-CH2O2]+ C6 H6 O N 108.04439 19.42 1.96 108.04449 0.926 38 675 3-Aminosalicylic acid C7H7NO3 C7H8NO3 154.04987 84.27 2.91 154.04993 0.389 38 675 3-Aminosalicylic acid[M+H-H2O]+ C7 H6 O2 N 136.03931 100 2.91 136.03935 0.294 38 675 3-Aminosalicylic acid [M+H-CH2O2]+ C6 H6 O N 108.04439 17.62 2.91 108.04449 0.926 38 726 N6,N6,N6-Trimethyl-L-lysine C9H19N2O2 C9H20N2O2 189.15976 100 1.05 189.1599 0.74 38 726 N6,N6,N6-Trimethyl-L-lysine [M+H-C3H9N]+ C6 H12 O2 N 130.08626 5.25 1.05 130.08643 1.307 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 38 998 Uridine C9H12N2O6 C9H13N2O6 245.07681 2.85 245.07703 0.898 38 998 Uridine C9H12N2O6 C9H13N2O6 245.07681 4.99 245.07703 0.898 38 1009 4-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 100 1.3 138.05482 -1.014 38 1009 4-Pyridylacetic acid [M+H-H2O]+ C7 H6 O N 120.04439 6.8 1.3 120.04451 1 38 1010 3-Methyladipic acid C7H12O4 C7H13O4 161.08084 8.17 161.08088 0.248 38 1010 3-Methyladipic acid [M+H-H2O]+ C7 H11 O3 143.07027 8.17 143.07028 0.07 38 1010 3-Methyladipic acid [M+H-2(H2O)]+ C7 H9 O2 125.05971 8.17 125.0598 0.72 38 1010 3-Methyladipic acid [M+H-CH2O2]+ C6 H11 O2 115.07536 8.17 115.07547 0.956 38 1019 trans-3-Hydroxycinnamic acid (m-Coumaric acid) C9H8O3 C9H9O3 165.05462 62.4 9.51 165.05467 0.303 38 1019 trans-3-Hydroxycinnamic acid (m-Coumaric acid) [M+H-H2O]+ C9 H7 O2 147.04406 100 9.51 147.0441 0.272 38 1021 1-Methylnicotinamide C7H9N2O+ C7H9N2O+ 137.07094 1.18 137.0709 -0.292 38 1026 o-Tyrosine C9H11NO3 C9H12NO3 182.08117 100 5.98 182.08134 0.934 38 1026 o-Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.07569 15.24 5.98 136.07576 0.514 39 1035 2-Methylpyridine (2-Picoline) C6H7N C6H8N 94.06513 1.36 94.06515 0.213 39 1012 3-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.36 138.05495 -0.072 39 985 5-Methoxysalicylic acid (2-Hydroxy-5-methoxybenzoic acid) C8H8O4 C8H9O4 169.04954 10.39 169.04951 -0.177 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 39 1042 Tyr-Ala (tyrosylalanine) C12H16N2O4 C12H17N2O4 253.11829 100 5.71 253.11848 0.751 39 1042 Tyr-Ala (tyrosylalanine) [M+H-C4H7O3N ]+ C8 H10 O N 136.07569 27.99 5.71 136.07579 0.735 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 39 801 (-)-N-Acetylneuraminic acid C11H19NO9 C11H20NO9 310.11326 13.91 1.31 310.11359 1.064 39 801 (-)-N-Acetylneuraminic acid [M+H-H2O]+ C11 H18 O8 N 292.10269 45.14 1.31 292.10263 -0.205 39 801 (-)-N-Acetylneuraminic acid [M+H-2(H2O)]+ C11 H16 O7 N 274.09213 100 1.31 274.09204 -0.328 39 973 Acetaminophen glucuronide C14H17NO8 C14H18NO8 328.1027 4.11 6.4 328.10266 -0.122 39 973 Acetaminophen glucuronide [M+H-C6H8O6 ]+ C8 H10 O2 N 152.07061 100 6.4 152.07059 -0.132 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 3.01 144.10201 0.763 40 1011 1-Aminocyclohexanecarboxylic acid [M+H-CH2O2]+ C6 H12 N 98.0964 18.33 3.01 98.09657 1.733 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 6.64 144.10201 0.763 40 1011 1-Aminocyclohexanecarboxylic acid [M+H-CH2O2]+ C6 H12 N 98.0964 22.21 6.64 98.09657 1.733 40 982 2-Phenylglycine C8H9NO2 C8H10NO2 152.0706 100 1.65 152.07057 -0.197 40 982 2-Phenylglycine [M+H-NH3]+ C8 H7 O2 135.0441 42.43 1.65 135.04411 0.074 40 982 2-Phenylglycine [M+H-CH2O2]+ C7 H8 N 106.0651 9.96 1.65 106.06524 1.32 40 1029 4-Hydroxy-D-phenylglycine C8H9NO2 C8H10NO3 168.0655 2.65 1.24 168.06551 0.06 40 1029 4-Hydroxy-D-phenylglycine [M+H-NH3]+ C8 H7 O3 151.039 100 1.24 151.03899 -0.066 40 41 1-Methylhistidine C7H11N3O2 C7H12N3O2 170.0924 100 1.06 170.09254 0.823 40 41 1-Methylhistidine [M+H-CH2O2]+ C6 H10 N3 124.0869 46.27 1.06 124.08714 1.934 40 1016 Pro-Gly (prolylglycine) C7H12N2O3 C7H13N2O3 173.0921 1.32 173.09196 -0.809 40 948 N-Acetyl-D-allo-isoleucine C8H15NO3 C8H16NO3 174.1125 100 8.65 174.11244 -0.345 40 948 N-Acetyl-D-allo-isoleucine [M+H-H2O]+ C8 H14 O2 N 156.1019 29.52 8.65 156.10197 0.448 40 948 N-Acetyl-D-allo-isoleucine [M+H-C2H2O]+ C6 H14 O2 N 132.1019 9.31 8.65 132.10191 0.076 40 948 N-Acetyl-D-allo-isoleucine [M+H-CH2O2]+ C7 H14 O N 128.107 45.38 8.65 128.10707 0.546 40 948 N-Acetyl-D-allo-isoleucine [M+H-C2H2O-CH2O2]+ C5 H12 N 86.0964 15.78 8.65 86.09648 0.929 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 40 979 3,5-Dihydroxy-phenylglycine C8H9NO4 C8H10NO4 184.0604 56.16 1.24 184.0605 0.543 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3]+ C8 H7 O4 167.0339 50.55 1.24 167.03397 0.419 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3O]+ C8 H7 O3 151.039 100 1.24 151.03896 -0.265 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3-H2O]+ C8 H5 O3 149.0233 11.59 1.24 149.02359 1.946 40 979 3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+ C7 H8 O2 N 138.055 8.3 1.24 138.05499 -0.072 40 465 D-(-)-Quinic acid C7H12O6 C7H13O6 193.0707 1.32 193.07077 0.363 41 912 trans-3-Hydroxy-L-proline C5H9NO3 C5H10NO3 132.06552 100 1.22 132.06548 -0.303 41 912 trans-3-Hydroxy-L-proline [M+H-CH2O2]+ C4 H8 O N 86.06004 6.99 1.22 86.0601 0.697 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 41 426 Allantoin C4H6N4O3 C4H7N4O3 159.05127 1.27 159.05133 0.377 41 1013 3-Methylhistidine C7H11N3O2 C7H12N3O2 170.09241 1.01 170.09247 0.353 41 978 D-Mannitol C6H14O6 C6H15O6 183.08632 100 1.19 183.08643 0.601 41 978 D-Mannitol [M+Na]+ C6 H14 O6 Na 205.06826 43.37 1.19 205.06822 -0.195 41 898 N acetyl DL glutamic acid C7H11NO5 C7H12NO5 190.071 2.31 190.07121 1.105 41 898 N acetyl DL glutamic acid C7H11NO5 C7H12NO5 190.071 3.65 190.07124 1.263 41 490 D-Mannose 6-phosphate C6H13O9P C6H14O9P 261.037 100 1.3 261.03711 0.421 41 490 D-Mannose 6-phosphate [M+H-H2O]+ C6 H12 O8 P 243.02643 44.99 1.3 243.0266 0.7 42 556 Maleic acid C4H4O4 C4H5O4 117.01824 2.84 117.01845 1.795 42 471 D-allo-Threonine C4H9NO3 C4H10NO3 120.06552 100 1.2 120.06563 0.916 42 471 D-allo-Threonine [M+H-H2O]+ C4 H8 O2 N 102.05496 30.63 1.2 102.05511 1.47 42 471 D-allo-Threonine [M+H-CH2O2]+ C3 H8 O N 74.06004 5.51 1.2 74.06023 2.565 42 1027 Ehtylmalonic acid C5H8O4 C5H9O4 133.04954 6.96 133.04953 -0.075 42 735 O-Phosphorylethanolamine C2H8NO4P C2H9NO4P 142.02637 1.17 142.02644 0.493 42 713 L-(-)-Arabitol C5H12O5 C5H13O5 153.07575 75.55 1.25 153.07576 0.065 42 713 L-(-)-Arabitol [M+Na]+ C5 H12 O5 Na 175.05769 100 1.25 175.05785 0.914 42 1137 3-Methylcrotonyl glycine C7H11NO3 C7H13NO3 158.08118 7.72 158.08112 -0.38 42 971 DL-Dihydroorotic acid C5H6N2O4 C5H7N2O4 159.04004 1.39 159.04004 0 42 730 N-Acetyl-L-tyrosine C11H13NO4 C11H14NO4 224.09174 100 7.77 224.09178 0.178 42 730 N-Acetyl-L-tyrosine [M+H-H2O]+ C11 H12 O3 N 206.08117 7.53 7.77 206.08122 0.243 42 730 N-Acetyl-L-tyrosine [M+H-C2H2O]+ C9 H12 O3 N 182.08117 17.69 7.77 182.08116 -0.055 42 730 N-Acetyl-L-tyrosine [M+H-CH2O2]+ C10 H12 O2 N 178.08626 19.12 7.77 178.08624 -0.112 42 730 N-Acetyl-L-tyrosine [M+H-C2H2O-CH2O2]+ C8 H10 O N 136.07569 84.09 7.77 136.07568 -0.073 42 687 Argininosuccinic acid C10H18N4O6 C10H19N4O6 291.12991 69.48 1.22 291.13013 0.756 42 687 Argininosuccinic acid [M+H-H2O]+ C10 H17 O5 N4 273.11935 100 1.22 273.11951 0.586 43 1080 4-Methylpyridine (4-Picoline) C6H7N C6H8N 94.06513 1.34 94.06506 -0.744 43 1103 6-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 1.77 137.07077 -1.24 43 1103 6-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 2.82 137.07101 0.511 43 1079 6-Aminopyridine-3-carboxylic acid C6H6N2O2 C6H7N2O2 139.05021 1.36 139.04999 -1.582 43 1074 5-Hydroxynicotinic acid C6H5NO3 C6H6NO3 140.03422 1.62 140.03421 -0.071 43 1051 4-Acetamidobutanoic acid C6H11NO3 C6H12NO3 146.08117 100 5.85 146.08122 0.342 43 1051 4-Acetamidobutanoic acid [M+H-C2H4O2]+ C4 H8 O N 86.0600404 72.02 5.85 86.06012 0.925 43 1064 2,6-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 9.13 155.03389 0 43 1096 N-acetyl-DL-norvaline C7H13NO3 C7H14NO3 160.09682 100 7.86 160.09688 0.375 43 1096 N-acetyl-DL-norvaline [M+H-H2O]+ C7 H12 O2 N 142.086255 30.34 7.86 142.08636 0.739 43 1096 N-acetyl-DL-norvaline [M+H-C2H2O]+ C5 H12 O2 N 118.086255 28.93 7.86 118.0864 1.228 43 1096 N-acetyl-DL-norvaline [M+H-CH2O2]+ C6 H12 O N 114.091341 24.5 7.86 114.09153 1.657 43 1096 N-acetyl-DL-norvaline [M+H-C2H2O-CH2O2]+ C4 H10 N 72.0807759 16.02 7.86 72.08092 1.999 43 1090 Dehydroacetic acid C8H8O4 C8H9O4 169.04954 10.66 169.04955 0.059 43 1072 ?-Methyl-DL-histidine C7H11N3O2 C7H12N3O2 170.09241 1.15 170.09239 -0.118 43 1072 ?-Methyl-DL-histidine [M+H-C2H2O]+ C6 H10 N3 124.086924 1.15 124.08698 0.451 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 3.37 182.08139 1.208 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O]+ C9 H10 O2 N 164.070605 92.53 3.37 164.07072 0.701 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O-CH2O2]+ C8 H8 N 118.065126 78.12 3.37 118.06531 1.558 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 6.95 182.08135 0.989 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O]+ C9 H10 O2 N 164.070605 92.53 6.95 164.07072 0.701 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) [M+H-H2O-CH2O2]+ C8 H8 N 118.065126 78.12 6.95 118.06531 1.558 43 1131 Trans-3-Hydroxy cotinine C10H12N2O2 C10H13N2O2 193.09715 1.59 193.09714 -0.052 43 1113 o-Hydroxyhippuric acid C9H9NO4 C9H10NO4 196.06043 100 9.16 196.06058 0.765 43 1113 o-Hydroxyhippuric acid [M+H-C2H5O2N]+ C7 H5 O2 121.028406 59.87 9.16 121.02852 0.942 43 1053 Galactonic acid C6H12O7 C6H13O7 197.06558 1.21 197.06573 0.761 44 1059 Thymine C5H6N2O2 C5H7N2O2 127.05021 5.51 127.05033 0.945 44 1099 DL-Leucinamide C6H14N2O C6H15N2O 131.11789 2.63 131.118 0.839 44 1099 DL-Leucinamide C6H14N2O C6H15N2O 131.11789 3.08 131.118 0.839 44 1078 Isonicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 3.52 140.0343 0.571 44 1125 N-Isobutyrylglycine C6H11NO3 C6H12NO3 146.08117 6.36 146.08121 0.274 44 1091 3-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 34.98 9.82 169.04951 -0.177 44 1091 3-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.038971 100 9.82 151.03888 -0.602 44 1055 Methylhippuric acid (Hippuric acid methyl ester) C10H11NO3 C10H12NO3 194.08117 9.39 194.08121 0.206 44 1130 4-Carboxyphenylglycine C9H9NO4 C9H10NO4 196.060434 100 1.35 196.06053 0.49 44 1130 4-Carboxyphenylglycine [M+H-NH3]+ C9 H7 O4 179.033885 74.08 1.35 179.03387 -0.084 44 1130 4-Carboxyphenylglycine [M+H-CH2O2]+ C8 H8 O2 N 150.054955 46.98 1.35 150.05492 -0.233 44 1052 Cinnamoylglycine C11H11NO3 C11H12NO3 206.08117 9.79 206.08124 0.34 44 1117 Propionylcarnitine C10H19NO4 C10H20NO4 218.13869 4.69 218.13892 1.054 44 1117 Propionylcarnitine C10H19NO4 C10H20NO4 218.13869 5.51 218.13892 1.054 44 1134 (R)-Butyryl carnitine C11H21NO4 C11H22NO4 232.15434 7.03 232.15438 0.172 44 1118 Octanoylcarnitine C15H29NO4 C15H30NO4 288.21694 10.18 288.21661 -1.145 44 1085 Progesterone C21H30O2 C21H31O2 315.23186 14.99 315.23181 -0.159 44 1087 N-Acetyl-D-sphingosine C20H39NO3 C20H40NO3 342.30027 100 16.37 342.30043 0.467 44 1087 N-Acetyl-D-sphingosine [M+H-H2O]+ C20 H36 O N 306.279141 13.89 16.37 306.27921 0.225 44 1087 N-Acetyl-D-sphingosine [M+H-C2H4O2]+ C18 H34 N 264.268577 63.92 16.37 264.26868 0.39 45 1084 Urethane (Ethyl carbamate) C3H7NO2 C3H8NO2 90.05496 100 5.04 90.05513 1.888 45 1084 Urethane (Ethyl carbamate) [M+H-C2H4]+ C H4 O2 N 62.0236549 94.99 5.04 62.02393 4.435 45 1135 L-Threonic acid- 1,4-lactone C4H6O4 C4H7O4 119.03389 1.29 119.03401 1.008 45 1135 L-Threonic acid- 1,4-lactone C4H6O4 C4H7O4 119.03389 1.61 119.03401 1.008 45 1144 2-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 100 1.35 137.07097 0.219 45 1144 2-Methylnicotinamide [M+H-NH3]+ C7 H6 O N 120.04439 9.06 1.35 120.04449 0.833 45 1075 3-Hydroxypicolinamide C6H6N2O2 C6H7N2O2 139.05021 8.12 139.05008 -0.935 45 1076 6-Hydroxypyridine-2-carboxylic acid C6H5NO3 C6H6NO3 140.03422 5.42 140.03427 0.357 45 1095 S-ethyl-L-cysteine C5H11NO2S C5H12NO2S 150.05833 23.61 1.81 150.05835 0.133 45 1095 S-ethyl-L-cysteine [M+H-NH3]+ C5 H9 O2 S 133.031777 100 1.81 133.03181 0.248 45 1102 Guanine C5H5N5O C5H6N5O 152.05669 1.4 152.05653 -1.052 45 1111 N-Isovaleroylglycine C7H13NO3 C7H14NO3 160.09682 7.78 160.0967 -0.75 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3-H2O]+ C9 H7 O2 147.044056 5.45 1.22 147.04405 -0.041 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 5.93 193.09723 0.414 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 6.16 193.09723 0.414 45 1133 (S)-Cotinine N-oxide C10H12N2O2 C10H13N2O2 193.09715 6.39 193.09723 0.414 45 1129 N-Acetyl-5-aminosalicylic acid C9H9NO4 C9H10NO4 196.060434 100 8.29 196.06039 -0.224 45 1129 N-Acetyl-5-aminosalicylic acid [M+H-H2O]+ C9 H8 O3 N 178.04987 19.73 8.29 178.04985 -0.112 45 1061 Leu-Pro C11H20N2O3 C11H21N2O3 229.15467 7.32 229.15465 -0.087 46 1083 Lactamide C3H7NO2 C3H8NO2 90.05496 1.32 90.05094 -44.639 46 1081 3-Methylpyridine (3-Picoline) C6H7N C6H8N 94.06513 1.28 94.06496 -1.807 46 1124 3-Hydroxy-2-methyl butanoic acid C5H10O3 C5H11O3 119.07027 9.38 119.07035 0.672 46 1058 2-Amino-N,N-diethylacetamide C6H14N2O C6H15N2O 131.11789 1.76 131.11803 1.068 46 1112 N-Methylnicotinamide C7H8N2O C7H9N2O 137.07094 4.75 137.07104 0.73 46 1077 2-Aminopyridine-3-carboxylic acid C6H6N2O2 C6 H7 O2 N2 139.05021 100 1.57 139.05026 0.36 46 1077 2-Aminopyridine-3-carboxylic acid [M+H-H2O]+ C6 H5 O N2 121.03964 22.55 1.57 121.03972 0.661 46 1077 2-Aminopyridine-3-carboxylic acid [M+H-CH2O2]+ C5 H5 N2 93.04472 30.43 1.57 93.04475 0.322 46 1067 2,4-Dihydroxybenzoic acid C7H6O4 C7H7O4 155.03389 8.61 155.03377 -0.774 46 1136 N-Tiglylglycine C7H11NO3 C7H12NO3 158.08118 7.59 158.08114 -0.253 46 1108 N-acetyl-DL-Valine C7H13NO3 C7H14NO3 160.09682 100 7.57 160.0967 -0.75 46 1108 N-acetyl-DL-Valine [M+H-H2O]+ C7 H12 O2 N 142.08626 34.95 7.57 142.08629 0.211 46 1108 N-acetyl-DL-Valine [M+H-CH2O2]+ C6 H12 O N 114.09134 37.74 7.57 114.09137 0.263 46 1092 Isodehydracetic acid C8H8O4 C8H9O4 169.04954 7.4 169.04952 -0.118 46 1119 Dimethyl 3-hydroxyglutarate C7H12O5 C7H13O5 177.07575 7.78 177.0757 -0.282 46 1132 N-Methyl-gamma-oxo-3-pyridinebutanamide C10H12N2O2 C10H13N2O2 193.09715 1.76 193.09735 1.036 46 1128 N-Acetyl-4-aminosalicylic acid C9H9NO4 C9H10NO4 196.05989 8.7 196.06048 3.009 46 1062 N-Acetyl-5-hydroxytryptamine (N-Acetyl-serotonine) C12H14N2O2 C12H15N2O2 219.11281 86.24 8.25 219.11289 0.365 46 1062 N-Acetyl-5-hydroxytryptamine (N-Acetyl-serotonine) [M+H-C2H5ON]+ C10 H10 O N 160.07569 100 8.25 160.07576 0.437 46 1060 Pro-Leu C11H20N2O3 C11H21N2O3 229.15467 6.95 229.15475 0.349 47 1139 3-Hydroxypentanoic acid C5H10O3 C5H11O3 119.07027 11.7 9.75 119.07032 0.42 47 1139 3-Hydroxypentanoic acid [M+H-H2O]+ C5 H9 O2 101.05971 100 9.75 101.05977 0.594 47 1114 Dihydrothymine C5H8N2O2 C5H9N2O2 129.06606 4.23 129.06601 -0.387 47 1114 Dihydrothymine C5H8N2O2 C5H9N2O2 129.06606 5.3 129.06601 -0.387 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 47 1071 5-Aminopyridine-3-carboxylic acid C6H6N2O2 C6H7N2O2 139.05021 1.34 139.05026 0.36 47 1068 Nicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 1.91 140.03421 -0.071 47 1068 Nicotinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 3.08 140.03421 -0.071 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 47 1094 6-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 51.74 10.62 169.0495 -0.237 47 1094 6-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.03897 100 10.62 151.03888 -0.596 47 1086 Glycerol 3-phosphate C3H9O6P C3H10O6P 173.02096 1.26 173.02104 0.462 47 1141 Hexanoyl glycine C8H15NO3 C8H16NO3 174.11247 9.21 174.11241 -0.345 47 479 D-Glucosamine 6-sulfate C6H13NO8S C6H14NO8S 260.04346 49.82 1.2 260.0437 0.923 47 479 D-Glucosamine 6-sulfate [M+H-H2O]+ C6 H12 O7 N S 242.0329 100 1.2 242.03305 0.62 47 1121 N-Acetyl-L-carnosine C11H16N4O4 C11H17N4O4 269.12444 1.34 269.12457 0.483 47 1057 N4-Acetylcytidine C11H15N3O6 C11H16N3O6 286.10337 47.62 6.81 286.10327 -0.35 47 1057 N4-Acetylcytidine [M+H-C5H8O4]+ C6 H8 O2 N3 154.0611 100 6.81 154.06096 -0.909 47 1057 N4-Acetylcytidine [M+H-C7H10O5]+ C4 H6 O N3 112.05054 97.13 6.81 112.05063 0.803 48 1100 ?-Methylhistamine C6H11N3 C6H12N3 126.10258 100 0.98 126.10252 -0.476 48 1100 ?-Methylhistamine [M+H-NH3]+ C6 H9 N2 109.076025 44.78 0.98 109.0761 0.688 48 1073 4-Amino-nicotinic acid C6H6N2O2 C6H7N2O2 139.05021 100 1.35 139.05018 -0.216 48 1073 4-Amino-nicotinic acid [M+H-H2O]+ C6 H5 O N2 121.039639 14.6 1.35 121.03973 0.752 48 1070 Picolinic acid N-oxide C6H5NO3 C6H6NO3 140.03422 6.08 140.03423 0.071 48 1101 4-Methoxysalicylic acid C8H8O4 C8H9O4 169.04954 100 10.84 169.04959 0.296 48 1101 4-Methoxysalicylic acid [M+H-H2O]+ C8 H7 O3 151.038971 99.35 10.84 151.03896 -0.073 48 1109 Gly-Pro C7H12N2O3 C7H13N2O3 173.09207 1.33 173.09193 -0.809 48 728 N6-Acetyl-L-lysine C8H16N2O3 C8H17N2O3 189.12337 100 1.33 189.12343 0.317 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 48 1138 beta-Pseudouridine C9H12N2O6 C9H13N2O6 245.07681 100 1.5 245.0768 -0.041 48 1138 beta-Pseudouridine [M+H-2(H2O)]+ C9 H9 O4 N2 209.055683 66.78 1.5 209.05588 0.942 48 1138 beta-Pseudouridine [M+H-3(H2O)]+ C9 H7 O3 N2 191.045119 13.29 1.5 191.0453 0.947 48 1122 Phenylacetyl-L-glutamine C13H16N2O4 C13H17N2O4 265.11827 8.27 265.11844 0.641 48 1115 2-O-Methylinosine C11H14N4O5 C11H15N4O5 283.1037 6.63 283.10367 -0.106 48 1120 2'-O-Methylguanosine C11H14N5O5 C11H15N5O5 298.1146 40.17 6.63 298.11452 -0.268 48 1120 2'-O-Methylguanosine [M+H-C6H10O4]+ C5 H6 O N5 152.056686 100 6.63 152.05659 -0.631 49 1089 Gly-Gly C4H8N2O3 C4H9N2O3 133.06077 1.15 133.06055 -1.653 49 1006 3-Aminopyridine-4-carboxylic acid C6H6N2O2 C6H7N2O2 139.050207 1.36 139.05012 -0.626 49 1098 Isovanillic acid C8H8O4 C8H9O4 169.04954 8.59 169.04952 -0.118 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 11.86 176.07053 -0.454 49 1054 Phenylacetylglycine (Phenylacetylamino-acetic acid) C10H11NO3 C10H12NO3 194.08117 8.76 194.0812 0.155 49 1107 N-acetyl-DL-tryptophan C13H16N2O3 C13H15N2O3 247.10772 100 9.48 247.10776 0.162 49 1107 N-acetyl-DL-tryptophan [M+H-H2O]+ C13 H13 O2 N2 229.097154 15.16 9.48 229.09729 0.594 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O]+ C11 H13 O2 N2 205.097154 7.1 9.48 205.09711 -0.215 49 1107 N-acetyl-DL-tryptophan [M+H-CH2O2]+ C12 H13 O N2 201.10224 39.79 9.48 201.10231 0.348 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+ C11 H10 O2 N 188.070605 39.39 9.48 188.07062 0.08 49 1107 N-acetyl-DL-tryptophan [M+H-C3H4O3]+ C10 H11 N2 159.091675 33.7 9.48 159.09166 -0.094 49 1107 N-acetyl-DL-tryptophan [M+H-C4H7O3N]+ C9 H8 N 130.065126 21.36 9.48 130.0652 0.569 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) C19H28O2 C19H29O2 289.21621 0.98 13.17 289.21641 0.692 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) [M+H-H2O]+ C19 H27 O 271.205642 100 13.17 271.20584 0.73 49 1104 3-b-Hydroxyandrost-5-en-17-one (Dehydroepiandrosterone) [M+H-2(H2O)]+ C19 H25 253.195077 25.16 13.17 253.19536 1.118 49 1056 Decanoylcarnitine C17H33NO4 C17H34NO4 316.24824 11.22 316.24774 -1.581 49 1105 3?-Hydroxy-5?-pregnan-20-one C21H34O2 C21H35O2 319.26316 2.32 15.22 319.26346 0.94 49 1105 3?-Hydroxy-5?-pregnan-20-one [M+H-H2O]+ C21 H33 O 301.252592 100 15.22 301.25256 -0.106 49 1105 3?-Hydroxy-5?-pregnan-20-one [M+H-2(H2O)]+ C21 H31 283.242028 23.63 15.22 283.24203 0.007 49 1116 Stercobilin C33H46N4O6 C33H47N4O6 595.34902 10.08 595.34955 0.89 50 436 Benzene C6H6 C6H7 79.05423 1.31 79.05425 0.253 50 436 Benzene C6H6 C6H7 79.05423 6.91 79.05425 0.253 50 436 Benzene C6H6 C6H7 79.05423 15.61 79.05425 0.253 50 368 2,3-Butanedione C4H6O2 C4H7O2 87.04406 11.97 87.04422 1.838 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 2.14 115.05033 1.043 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 3.52 115.05033 1.043 50 363 1-Methylhydantoin C4H6N2O2 C4H7N2O2 115.05021 6.55 115.05033 1.043 50 380 2-Heptanone C7H14O C7H15O 115.11175 12.56 115.11182 0.608 50 402 5-Aminoimidazole-4-carboxamide C4H6N4O C4H7N4O 127.06144 100 1.31 127.06135 -0.708 50 402 5-Aminoimidazole-4-carboxamide [M+H-NH3]+ C4 H4 O N3 110.03489 72.79 1.31 110.03486 -0.273 50 394 3-Methylindole C9H9N C9H10N 132.08078 13.02 132.08076 -0.151 50 375 2-Chlorobenzoic acid C7H4ClO2 C7H5ClO2 157.00509 10.41 157.00503 -0.382 50 392 3-Indoleacetonitrile C10H8N2 C10H9N2 157.07603 11.52 157.07591 -0.764 50 397 4-Hydroxycoumarin C9H6O3 C9H7O3 163.03897 10.13 163.03881 -0.981 50 365 1-Phenyldodecane C18H30 C18H31 247.24203 15.61 247.24205 0.081 50 373 Calcidiol (25-Hydroxycholecalciferol) C27H44O2 C27H45O2 401.34141 2.97 17.84 401.34216 1.869 50 373 Calcidiol (25-Hydroxycholecalciferol) [M+H-H2O]+ C27 H43 O 383.33084 100 17.84 383.33109 0.652 50 373 Calcidiol (25-Hydroxycholecalciferol) [M+H-2(H2O)]+ C27 H41 365.32028 66.15 17.84 365.32056 0.766 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 51 414 Acetylsalicylic acid C9H8O4 C9H9O4 181.04954 1.39 181.04945 -0.497 51 405 5-Methoxytryptamine C11H14N2O C11H15N2O 191.11789 20.16 7.82 191.11795 0.314 51 405 5-Methoxytryptamine [M+H-NH3]+ C11 H12 O N 174.09134 100 7.82 174.09126 -0.46 51 409 7,8-Dihydro-L-biopterin C9H13N5O3 C9H14N5O3 240.10912 2.12 240.1093 0.75 51 409 7,8-Dihydro-L-biopterin C9H13N5O3 C9H14N5O3 240.10912 5.24 240.10935 0.958 51 424 all trans-Retinal C20H28O C20H29O 285.2213 18.4 285.22125 -0.175 51 393 3-Iodo-L-tyrosine C9H12INO3 C9H11INO3 307.97782 100 7.35 307.97763 -0.617 51 393 3-Iodo-L-tyrosine [M+H-CH2O2]+ C8 H9 O N I 261.97233 3.11 7.35 261.97226 -0.267 51 377 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P C9H15N3O7P 308.06421 1.31 308.0642 -0.032 51 403 5?-Pregnane-3,20-dione C21H32O2 C21H33O2 317.24751 100 15.96 317.24734 -0.536 51 403 5?-Pregnane-3,20-dione [M+H-H2O]+ C21 H31 O 299.23694 2.72 15.96 299.23688 -0.201 51 455 Coenzyme Q2 C19H26O4 C19H27O4 319.19039 16.85 319.19031 -0.251 51 423 Aldosterone C21H28O5 C21H29O5 361.20095 57.97 10.27 361.20068 -0.748 51 423 Aldosterone [M+H-H2O]+ C21 H27 O4 343.19039 100 10.27 343.19025 -0.408 51 423 Aldosterone [M+H-2(H2O)]+ C21 H25 O3 325.17982 7.89 10.27 325.17978 -0.123 51 389 3,5-Diiodo-L-tyrosine C9H10NO2I2 C9H10NO3I2 433.87446 100 8.3 433.87473 0.622 51 389 3,5-Diiodo-L-tyrosine [M+H-2(H2O)]+ C8 H8 O N I2 387.86898 17.17 8.3 387.86935 0.954 52 451 Citraconic acid C5H6O4 C5H7O4 131.03389 8.79 5.75 131.03394 0.382 52 451 Citraconic acid [M+H-H2O]+ C5 H5 O3 113.02332 61.04 5.75 113.02346 1.239 52 451 Citraconic acid [M+H-CO2]+ C4 H7 O2 87.04406 100 5.75 87.0441 0.46 52 437 Benzocaine C9H11NO2 C9H12NO2 166.08626 100 10.98 166.08618 -0.482 52 437 Benzocaine [M+H-C2H4]+ C7 H8 O2 N 138.05496 28.45 10.98 138.05495 -0.072 52 431 Apigenin (flavone) C15H10O5 C15H11O5 271.0601 11.33 271.06036 0.959 52 443 Carnosol C20H26O4 C20H27O4 331.19039 100 14.57 331.18991 -1.449 52 443 Carnosol [M+H-CH2O2]+ C19 H25 O2 285.18491 31.53 14.57 285.18463 -0.982 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol C21H34O4 C21H35O4 351.25299 6.74 12.8 351.25308 0.256 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-H2O]+ C21 H33 O3 333.24242 15.12 12.8 333.2424 -0.06 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-2(H2O)]+ C21 H31 O2 315.23186 100 12.8 315.23166 -0.634 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-3(H2O)]+ C21 H29 O 297.22129 73.46 12.8 297.22122 -0.236 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-4(H2O)]+ C21 H27 279.21073 7.57 12.8 279.21066 -0.251 52 440 Biocytin C16H27N4O4S C16H28N4O4S 373.19041 7.22 373.19043 0.054 52 411 7-Dehydrocholesterol C27H44O C27H45O 385.3465 20.66 385.34665 0.389 52 416 ?-D(+)Mannose 1-phosphate [M+Na]+ C6 H13 O9 Na P 283.01894 1.19 283.01895 0.035 53 462 Cyclohexanone C6H10O C6H11O 99.08044 9.2 99.08045 0.101 53 467 D-(+)-Gluconic acid D-lactone (Gluconolactone) C6H10O6 C6H11O6 179.05502 87.72 1.2 179.0551 0.447 53 467 D-(+)-Gluconic acid D-lactone (Gluconolactone) [M+H-CH2O2]+ C5 H9 O4 133.04954 100 1.2 133.04971 1.278 53 478 D-Galacturonic acid [M+Na]+ C6 H10 O7 Na 217.03187 1.15 217.03183 -0.184 53 384 2'-O-Methyladenosine C11H15N5O4 C11H16N5O4 282.11968 6.46 282.11926 -1.489 53 466 D-(-)-Salicin [M+Na]+ C13 H18 O7 Na 309.09447 7.34 309.09424 -0.744 53 383 2-Methoxyestrone C19H24O3 C19H25O3 301.17982 13.43 301.17953 -0.963 53 474 D-erythro-Dihydrosphingosine (Sphinganine) C18H39NO2 C18H40NO2 302.30536 100 12.83 302.30499 -1.224 53 474 D-erythro-Dihydrosphingosine (Sphinganine) [M+H-H2O]+ C18 H38 O N 284.29479 18.98 12.83 284.29465 -0.492 53 469 D-(+)-Trehalose [M+Na]+ C12 H22 O11 Na 365.10543 1.2 365.10577 0.931 53 460 Curcumin C21H20O6 C21H21O6 369.13327 13.5 369.13339 0.325 53 463 Cytidine 5'-diphosphocholine C14H26N4O11P2 C14H27N4O11P2 489.11461 1.29 489.11597 2.781 54 527 Hydrocinnamic acid C9H10O2 C9H11O2 151.07536 9.12 151.07538 0.132 54 504 Eugenol (pdt cosmetique) C10H12O2 C10H13O2 165.09101 16.1 165.09102 0.061 54 511 Gallic acid C7H6O5 C7H7O5 171.0288 6.66 171.02879 -0.058 54 522 Guaiacol glyceryl ether C10H14O4 C10H15O4 199.09649 100 9.12 199.09663 0.703 54 522 Guaiacol glyceryl ether [M+H-H2O]+ C10 H13 O3 181.08592 12.08 9.12 181.08595 0.166 54 522 Guaiacol glyceryl ether [M+H-2(H2O)]+ C10 H11 O2 163.07536 59.7 9.12 163.07539 0.184 54 522 Guaiacol glyceryl ether [M+H-C3H6O2]+ C7 H9 O2 125.05971 44.111 9.12 125.05981 0.8 54 507 Flavone C15H10O2 C15H11O2 223.07535 13.32 223.07544 0.403 54 497 D-Xylulose 5-phosphate C5H11O8P C5H12O8P 231.02643 1.19 231.0265 0.303 54 499 Equol (phytoestrogen) C15H14O3 C15H15O3 243.10157 11.49 243.10184 1.111 54 508 Formononetin (phytoestrogen) C16H12O4 C16H13O4 269.08084 12.1 269.08099 0.557 54 513 Genistein (isoflavone) C15H10O5 C15H11O5 271.0601 11.41 271.06027 0.627 54 498 Elaidic acid C18H34O2 C18H35O2 283.26316 13.7 283.263 -0.565 54 518 Glycitein (isoflavone) C16H12O5 C16H13O5 285.07575 10.69 285.07568 -0.246 54 496 D-Sphingosine C18H37NO2 C18H38NO2 300.28971 51.09 12.86 300.28946 -0.833 54 496 D-Sphingosine [M+H-H2O]+ C18 H36 O N 282.27914 100 12.86 282.27899 -0.531 54 496 D-Sphingosine [M+H-2(H2O)]+ C18 H34 N 264.26858 2.66 12.86 264.26865 0.265 54 496 D-Sphingosine C18H37NO2 C18H38NO2 300.28971 51.09 17.16 300.28967 -0.133 54 496 D-Sphingosine [M+H-H2O]+ C18 H36 O N 282.27914 100 17.16 282.27899 -0.531 54 496 D-Sphingosine [M+H-2(H2O)]+ C18 H34 N 264.26858 2.66 17.16 264.26865 0.265 55 529 Indole C8H7N C8H8N 118.06513 11.97 118.06519 0.508 55 532 Isoeugenol (Pdt cosmetique) C10H12O2 C10H13O2 165.09101 16.1 165.09105 0.242 55 546 L-Cysteic acid C3H9NO5S C3H8NO5S 170.01177 100 1.2 170.01183 0.353 55 546 L-Cysteic acid [M+H-CH2O2]+ C2 H6 O3 N S 124.00629 18.45 1.2 124.00636 0.564 55 545 L-Canavanine C5H14N4O3 C5H13N4O3 177.09822 100 1.11 177.09821 -0.056 55 545 L-Canavanine [M+H-NH3]+ C5 H10 O3 N3 160.07167 18.8 1.11 160.07178 0.687 55 539 Isoxanthopterin C6H5N5O2 C6H6N5O2 180.0516 5.62 180.05164 0.222 55 544 L-Anserine C10H16N4O3 C10H17N4O3 241.12952 1.09 241.12955 0.124 55 553 Luteolin C15H10O6 C15H11O6 287.05502 10.65 287.05487 -0.523 55 530 Inosine 5'-monophosphate C10H13N4O8P C10H14N4O8P 349.05438 1.75 349.05453 0.43 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 56 587 O,O-Diethyl thiophosphate C4H11O3PS C4H12O3PS 171.02393 6.95 171.0239 -0.175 56 561 Menadione C11H8O2 C11H9O2 173.05971 11.5 173.0596 -0.636 56 565 Muramic acid C9H17NO7 C9H18NO7 252.10778 100 1.33 252.10793 0.595 56 565 Muramic acid [M+H-H2O]+ C9 H16 O6 N 234.09721 32.8 1.33 234.09744 0.982 56 565 Muramic acid [M+H-2(H2O)]+ C9 H14 O5 N 216.08665 11.86 1.33 216.08687 1.018 56 570 N-Acetyl-Asp-Glu C11H16N2O8 C11H17N2O8 305.09795 3.01 305.09811 0.524 56 570 N-Acetyl-Asp-Glu C11H16N2O8 C11H17N2O8 305.09795 5.05 305.09811 0.524 56 580 N-Glycolylneuraminic acid C11H19NO10 C11H20NO10 326.10818 37.09 1.24 326.10834 0.491 56 580 N-Glycolylneuraminic acid [M+H-H2O]+ C11 H18 O9 N 308.09761 32.39 1.24 308.09763 0.065 56 580 N-Glycolylneuraminic acid [M+H-2(H2O)]+ C11 H16 O8 N 290.08704 100 1.24 290.08707 0.103 56 578 Aspartylglycosamine (N-As ) C12H21N3O8 C12H22N3O8 336.14014 1.21 336.14014 0 56 605 Prostaglandin A1 C20H32O4 C20H33O4 337.23734 13.13 337.23717 -0.504 56 569 N-Acetyl-a-D-glucosamine 1-phosphate C8 H16 O9 N Na P 324.04549 1.21 324.04578 0.895 57 613 Purine C5H4N4 C5H5N4 121.05088 2.79 121.05102 1.157 57 601 Phosphonoacetic acid C2H5O5P C2H6O5P 140.99474 100 1.3 140.99481 0.496 57 601 Phosphonoacetic acid [M+H-H2O]+ C2 H4 O4 P 122.98417 90.55 1.3 122.9843 1.057 57 615 Quinaldic acid C10H7NO2 C10H8NO2 174.05496 100 7.87 174.05492 -0.23 57 615 Quinaldic acid [M+HCO]+ C9 H8 O N 146.06004 64.6 7.87 146.06007 0.205 57 615 Quinaldic acid [M+H-CH2O2]+ C9 H6 N 128.04948 47.23 7.87 128.04961 1.015 57 603 Piceatannol C14H12O4 C14H13O4 245.08084 9.61 245.08095 0.449 57 640 trans-Vaccenic acid C18H34O2 C18H35O2 283.26316 13.7 283.26279 -1.306 57 524 Hesperetin (Flavonoid) C16H14O6 C16H15O6 303.08632 11.56 303.08603 -0.957 57 619 Seleno-DL-cystine C6H12N2O4Se2 C6H13N2O4Se2 336.92003 1.12 336.92001 -0.059 58 666 (+)-(S)-Carvone C10H14O C10H15O 151.11175 100 13.01 151.1118 0.331 58 666 (+)-(S)-Carvone [M+H-C3H6]+ C7 H9 O 109.06479 73.22 13.01 109.06481 0.183 58 617 Resveratrol C14H12O3 C14H13O3 229.08592 14.63 229.0858 -0.524 58 614 Pyridoxamine-5'-phosphate C8H12N2O5P C8H13N2O5P 249.06349 100 1.18 249.06363 0.562 58 614 Pyridoxamine-5'-phosphate [M+H-NH3]+ C8 H11 O5 N P 232.03694 20.65 1.18 232.03703 0.388 58 634 Thymidine 3':5'-cyclic monophosphate C10H13N2O7P C10H14N2O7P 305.05332 6.73 305.05319 -0.426 58 607 Prostaglandin B1 C20H32O4 C20H33O4 337.23734 100 13.13 337.23727 -0.208 58 607 Prostaglandin B1 [M+H-H2O]+ C20 H31 O3 319.22677 88.37 13.13 319.22653 -0.752 58 607 Prostaglandin B1 [M+H-2(H2O)]+ C20 H29 O2 301.21621 35.35 13.13 301.21613 -0.266 58 627 Sphingosine 1-phosphate C18H38NO5P C18H39NO5P 380.25604 100 13.58 380.25595 -0.237 58 627 Sphingosine 1-phosphate [M+H-H5O5P]+ C18 H34 N 264.26858 73.93 13.58 264.26874 0.605 58 763 Folinic acid C20H23N7O7 C20H24N7O7 474.17318 65.48 7.53 474.17352 0.717 58 763 Folinic acid [M+H-C5H9O4N]+ C15 H15 O3 N6 327.12001 100 7.53 327.11984 -0.52 58 763 Folinic acid [M+H-C5H9O4N-CO]+ C14 H15 O2 N6 299.1251 18.3 7.53 299.12503 -0.234 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 9.78 101.05977 0.594 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 10.72 101.05977 0.594 59 753 Tiglic acid C5H8O2 C5H9O2 101.05971 11.59 101.05977 0.594 59 668 19-Nortestosterone C18H26O2 C18H27O2 275.20056 12.34 275.20065 0.327 59 664 9-cis-Retinal C20H28O C20H29O 285.2213 18.39 285.22141 0.386 59 654 Phytosphingosine C18H39NO3 C18H10NO3 318.30027 12.42 318.30032 0.157 59 655 5a-Pregnan-3a-ol-20-one C21H34O2 C21H35O2 319.26316 12.55 15.72 319.26312 -0.125 59 655 5a-Pregnan-3a-ol-20-one [M+H-H2O]+ C21 H33 O 301.25259 100 15.72 301.25238 -0.697 59 655 5a-Pregnan-3a-ol-20-one [M+H-2(H2O)]+ C21 H31 283.24203 38.18 15.72 283.24197 -0.212 59 653 5-Aminoimidazole-4-carboxamide-1-Beta-D-ribofuranosyl 5'-monophosphate C9H15N4O8P C9H16N4O8P 339.07003 1.3 339.07007 0.118 59 718 Levofloxacin (ATB) C18H20FN3O4 C18H21FN3O4 362.15106 100 8.15 362.15097 -0.249 59 718 Levofloxacin (ATB) [M+H-CO2]+ C17 H21 O2 N3 F 318.16119 32.5 8.15 318.16119 0 59 747 Thyrotropin releasing hormone C16H22N6O4 C16H23N6O4 363.17753 1.78 363.17743 -0.275 59 747 Thyrotropin releasing hormone C16H22N6O4 C16H23N6O4 363.17753 5.58 363.177 -1.459 60 696 Cysteamine C2H7NS C2H8NS 78.0372 1.03 78.03731 1.41 60 696 Cysteamine C2H7NS C2H8NS 78.0372 8.75 78.03731 1.41 60 695 Cuminaldehyde C10H12O C10H13O 149.09609 13.83 149.09603 -0.402 60 685 a-Pinene oxide C10H16O C10H17O 153.1274 100 10.71 153.1274 0 60 685 a-Pinene oxide [M+H-H2O]+ C10 H15 135.11683 29.8 10.71 135.11681 -0.148 60 685 a-Pinene oxide C10H16O C10H17O 153.1274 100 13.47 153.1274 0 60 685 a-Pinene oxide [M+H-H2O]+ C10 H15 135.11683 29.8 13.47 135.11681 -0.148 60 699 Debrisoquine C10H13N3 C10H14N3 176.11823 8.18 176.11798 -1.42 60 708 Glycyl-L-leucine C8H16N2O3 C8H17N2O3 189.12337 100 6.77 189.12329 -0.423 60 708 Glycyl-L-leucine [M+H-H2O]+ C8 H15 O2 N2 171.1128 5.16 6.77 171.11282 0.117 60 708 Glycyl-L-leucine [M+H-CH2O2]+ C7 H15 O N2 143.11789 13.19 6.77 143.1179 0.07 60 701 D-Glucosamine 6-phosphate C6H14NO8P C6H15NO8P 260.05298 100 1.17 260.05307 0.346 60 701 D-Glucosamine 6-phosphate [M+H-H2O]+ C6 H13 O7 N P 242.04241 49.66 1.17 242.04253 0.496 60 701 D-Glucosamine 6-phosphate [M+H-2(H2O)]+ C6 H11 O6 N P 224.03185 38.54 1.17 224.03198 0.58 60 701 D-Glucosamine 6-phosphate [M+H-3(H2O)]+ C6 H9 O5 N P 206.02129 64.3 1.17 206.02142 0.631 60 680 6Beta-Hydroxytestosterone C19H28O3 C19H29O3 305.21112 100 10.41 305.21097 -0.491 60 680 6Beta-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 6.99 10.41 287.20065 0.313 60 680 6Beta-Hydroxytestosterone [M+H-2(H2O)]+ C19 H25 O 269.18999 4.57 10.41 269.19006 0.26 60 680 6Beta-Hydroxytestosterone [M+H-3(H2O)]+ C19 H23 251.17943 0.76 10.41 251.17958 0.597 60 690 Capsaicin C18H27NO3 C18H28NO3 306.20637 13.47 306.20608 -0.947 60 706 Finasteride (mdt) C23H38N2O2 C23H37N2O2 373.28496 100 12.87 373.28459 -0.991 60 706 Finasteride (mdt) [M+H-C4H8]+ C19 H29 O2 N2 317.22235 6.67 12.87 317.22235 0 60 698 D-(+)-Cellobiose [M+Na]+ C12 H22 O11 Na 365.10543 1.31 365.10629 2.355 61 724 Methyl acetoacetate C5H8O3 C5H9O3 117.05462 7.01 117.05474 1.025 61 719 L-Histidinol C6H11N3O C6H12N3O 142.09749 100 1.03 142.09735 -0.985 61 719 L-Histidinol [M+H-H2O]+ C6 H10 N3 124.08692 23.2 1.03 124.087 0.645 61 717 L-Cysteine S-sulfate C3H7NO5S2 C3H8NO5S2 201.98384 1.3 201.984 0.792 61 712 Indole-3-butyric acid C12H13NO2 C12H14NO2 204.10191 100 11.47 204.10184 -0.343 61 712 Indole-3-butyric acid [M+H-H2O]+ C12 H12 O N 186.09134 57.73 11.47 186.09134 0 61 723 Melatonin C13H16N2O2 C13H17N2O2 233.12846 100 9.91 233.12845 -0.043 61 723 Melatonin [M+H-C2H5ON]+ C11 H12 O N 174.09134 87.13 9.91 174.09131 -0.172 61 716 L-a-Glycerophosphorylcholine C8H20NO6P C8H21NO6P 258.1101 100 1.22 258.11029 0.736 61 716 L-a-Glycerophosphorylcholine [M+H-C3H6O2]+ C5 H15 O4 N P 184.07332 35.05 1.22 184.07346 0.761 61 722 Medroxyprogesterone C22H32O3 C22H33O3 345.24242 14.16 345.24224 -0.521 61 729 N-Acetyl-D-lactosamine C14H25NO11 C14H26NO11 384.15004 100 1.36 384.15061 1.484 61 729 N-Acetyl-D-lactosamine [M+H-H2O]+ C14 H24 O10 N 366.13947 55.88 1.36 366.14008 1.666 62 758 2-Furoic acid C5H4O3 C5H5O3 113.02332 7.25 113.02338 0.531 62 773 6,7-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 8.98 193.04967 0.673 62 751 D-(+)-Neopterin C9H11N5O4 C9H12N5O4 254.08838 1.3 254.08861 0.905 62 745 Tetradecanedioic acid C14H26O4 C14H27O4 259.19039 39.46 13.16 259.19046 0.27 62 745 Tetradecanedioic acid [M+H-H2O]+ C14 H25 O3 241.17982 100 13.16 241.17979 -0.124 62 764 7?-Hydroxytestosterone C19H28O3 C19H29O3 305.21112 100 10.25 305.21091 -0.688 62 764 7?-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 4.45 10.25 287.20071 0.522 62 764 7?-Hydroxytestosterone [M+H-2(H2O)]+ C19 H25 O 269.18999 2.69 10.25 269.19012 0.483 62 749 Warfarin C19H16O4 C19H17O4 309.11214 100 13.23 309.112 -0.453 62 749 Warfarin [M+H-C3H6O]+ C16 H11 O3 251.07027 9.47 13.23 251.07045 0.717 62 746 Thymidine 5'-monophosphate C10H15N2O8P C10H16N2O8P 323.06388 5.66 323.0639 0.062 62 743 Stanozolol (anabolisant) C21H32N2O C21H33N2O 329.25874 12.15 329.25858 -0.486 62 608 Prostaglandin B2 C20H30O4 C20H31O4 335.22169 60.98 13.02 335.22145 -0.716 62 608 Prostaglandin B2 [M+H-H2O]+ C20 H29 O3 317.21112 100 13.02 317.21103 -0.284 62 608 Prostaglandin B2 [M+H-2(H2O)]+ C20 H27 O2 299.20056 11.83 13.02 299.20047 -0.301 62 741 Riboflavin 5'-monophosphate C17H21N4O9P C17H22N4O9P 457.11189 8.09 457.11224 0.766 62 752 Psychosine C24H47NO7 C24H48NO7 462.34253 12.04 462.34238 -0.324 62 759 ?-Lactose [M+Na]+ C12 H22 O11 Na 365.10543 1.15 365.10602 1.616 63 774 3-Ethylphenol C8H10O C8H11O 123.08044 10.82 123.08051 0.569 63 774 3-Ethylphenol C8H10O C8H11O 123.08044 11.88 123.08051 0.569 63 767 4-Methylumbelliferone C10H8O3 C10H9O3 177.05462 10.09 177.05457 -0.282 63 767 4-Methylumbelliferone C10H8O3 C10H9O3 177.05462 13.23 177.05457 -0.282 63 783 4-Phenoxybutyric acid C10H11O3 C10H12O3 181.08592 8.21 11.41 181.0858 -0.663 63 783 4-Phenoxybutyric acid [M+H-H2O]+ C10 H11 O2 163.07536 100 11.41 163.0753 -0.368 63 772 5,7-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 9.67 193.04953 -0.052 63 787 Dodecanedioic acid C12H22O4 C12H23O4 231.15909 28.84 11.9 231.15916 0.303 63 787 Dodecanedioic acid [M+H-H2O]+ C12 H21 O3 213.14852 100 11.9 213.14854 0.094 63 787 Dodecanedioic acid [M+H-2(H2O)]+ C12 H19 O2 195.13796 3.58 11.9 195.13802 0.307 63 789 L-Ascorbic acid 2-sulfate C6H8O9S C6H9O9S 256.99618 1.33 256.9964 0.856 63 765 Aflatoxin B1 C17H12O6 C17H13O6 313.07067 11.35 313.07091 0.767 63 785 4-Methylumbelliferyl a-D-glucopyranoside C16H18O8 C16H19O8 339.10745 8.32 339.10752 0.206 63 609 Prostaglandin E1 C20H34O5 C20H35O5 355.2479 17.61 355.2475 -1.126 63 778 Deoxycorticosterone 21-glucoside C27H40O8 C27H41O8 493.2796 62.88 10.82 493.28007 0.953 63 778 Deoxycorticosterone 21-glucoside [M+H-C6H10O5]+ C21 H31 O3 331.22677 100 10.82 331.22678 0.03 64 803 D-a-Hydroxyglutaric acid (ou D-2-Hydroxyglutaric acid) C5H8O5 C5H9O5 149.04445 3.14 1.84 149.04435 -0.671 64 803 D-a-Hydroxyglutaric acid (ou D-2-Hydroxyglutaric acid) [M+H-H2O]+ C5 H7 O4 131.03389 100 1.84 131.03395 0.458 64 793 3-(2-Hydroxyethyl)indole C10H11NO C10H12NO 162.09134 73.06 10.22 162.09122 -0.74 64 793 3-(2-Hydroxyethyl)indole [M+H-H2O]+ C10 H10 N 144.08078 100 10.22 144.08066 -0.833 64 805 Indole-3-pyruvic acid C11H9NO3 C11H10NO3 204.06552 9.5 204.06557 0.245 64 794 (+-)-Jasmonic acid (pomme) C12H18O3 C12H19O3 211.13287 100 11.42 211.13297 0.474 64 794 (+-)-Jasmonic acid (pomme) [M+H-H2O]+ C12 H17 O2 193.12231 26.12 11.42 193.12236 0.259 64 797 1, 3, 5(10),16-Estratetraen-3-ol C18H22O C18H23O 255.17435 16.27 255.17447 0.47 64 797 1, 3, 5(10),16-Estratetraen-3-ol C18H22O C18H23O 255.17435 16.48 255.17447 0.47 64 812 Dextrorphan C17H23NO C17H24NO 258.18524 8.64 258.1853 0.232 64 791 (+-)-Propranolol C16H21NO2 C16H22NO2 260.16451 9.75 260.16457 0.231 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) C15H20O4 C15H21O4 265.14344 9.87 10.54 265.1434 -0.151 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-H2O]+ C15 H19 O3 247.13287 100 10.54 247.13287 0 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-2(H2O)]+ C15 H17 O2 229.12231 36.84 10.54 229.12242 0.48 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire)[M+H-H2O-CH2O2]+ C14 H17 O 201.12739 15.19 10.54 201.12752 0.646 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-C2H6O3]+ C13 H15 O 187.11174 16.75 10.54 187.11179 0.267 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) [M+H-2(CH2O2)]+ C13 H17 173.13248 8.36 10.54 173.13248 0 64 795 2-cis,4-trans-Abscisic acid (compose alimentaire) C15H20O4 C15H21O4 265.14344 10.25 265.1434 -0.151 64 792 Phloretin C15H14O5 C15H15O5 275.0914 11.26 275.09189 1.781 64 810 L-Saccharopine C11H20N2O6 C11H21N2O6 277.13942 1.19 277.13956 0.505 64 809 Indole-3-acetyl-L-aspartic acid C14H14N2O5 C14H15N2O5 291.09755 8.96 291.09734 -0.721 64 796 Quercetin C15H10O7 C15H11O7 303.04993 10.72 303.04983 -0.33 64 378 2'-Deoxyinosine 5'-monophosphate C10H13N4O7P C10H14N4O7P 333.05947 5.53 333.06006 1.771 64 807 Gibberellin A4 C19H24O5 C19H25O5 333.16965 0.83 12.1 333.16956 -0.27 64 807 Gibberellin A4 [M+H-H2O]+ C19 H23 O4 315.15909 72.43 12.1 315.15906 -0.095 64 807 Gibberellin A4 [M+H-CH2O2]+ C18 H23 O3 287.16417 49.12 12.1 287.16422 0.174 64 807 Gibberellin A4 [M+H-H2O-CH2O2]+ C18 H21 O2 269.15361 100 12.1 269.15356 -0.186 64 807 Gibberellin A4 [M+H-2(CH2O2)]+ C17 H21 O 241.15869 26.52 12.1 241.15875 0.249 64 806 trans-Zeatin glucoside (compose des patates) C16H23N5O6 C16H24N5O6 382.17211 6.67 382.17206 -0.131 65 891 Gamma butyrolactone C4H6O2 C4H7O2 87.04406 8.21 87.04408 0.23 65 891 Gamma butyrolactone C4H6O2 C4H7O2 87.04406 11.95 87.04408 0.23 65 896 2?-Aminoacetophenone C8H9NO C8H10NO 136.07569 100 10.73 136.07579 0.735 65 896 2?-Aminoacetophenone [M+H-H2O]+ C8 H8 N 118.06513 43.61 10.73 118.06517 0.339 65 896 2?-Aminoacetophenone [M+H-CH3ON]+ C7 H7 91.05423 16.39 10.73 91.05434 1.208 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique) C6H15NO3 C6H16NO3 150.11247 100 1.17 150.11235 -0.799 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 65 887 N?-Acetyl-L-asparagine C6H10N2O4 C6H11N2O4 175.07134 100 1.39 175.07149 0.857 65 887 N?-Acetyl-L-asparagine [M+H-NH3]+ C6 H8 O4 N 158.04478 56.32 1.39 158.04486 0.506 65 781 7,8-Dihydroxy-4-methylcoumarin C10H8O4 C10H9O4 193.04954 9.32 193.0495 -0.207 65 814 Captopril C9H15NO3S C9H16NO3S 218.08454 9.04 218.08456 0.092 65 895 2?-Deoxyuridine, C9H12N2O5 C9H13N2O5 229.0819 5.95 229.08171 -0.829 65 913 N1-Acetylspermine C12H28N4O C12H29N4O 245.23359 1 245.23354 -0.204 65 813 Dextromethorphan (antitussif) C18H25NO C18H26NO 272.20089 10.05 272.20128 1.433 65 929 Testosterone C19H28O2 C19H29O2 289.21621 12.86 289.216 -0.726 65 900 Atropine C17H23NO3 C17H24NO3 290.17507 8.46 290.17478 -0.999 65 892 Diclofenac C14H11Cl2NO2 C14H12Cl2NO2 296.02396 96.99 13.95 296.024 0.135 65 892 Diclofenac[M+H-H2O]+ C14 H10 O N Cl2 278.0134 10.54 13.95 278.01346 0.216 65 892 Diclofenac[M+H-CH2O2]+ C13 H10 N Cl2 250.01848 11.11 13.95 250.01854 0.24 65 892 Diclofenac[M+H-CH3O2Cl]+ C13 H9 N Cl 214.0418 100 13.95 214.04193 0.607 65 940 Fluoxetine C17H18F3NO C17H19F3NO 310.14133 10.9 310.1412 -0.419 65 917 Prednisone C21H26O5 C21H27O5 359.1853 10.71 359.18553 0.64 65 944 Ochratoxin A C20H18ClNO6 C20H19ClNO6 404.08954 100 13.36 404.08972 0.445 65 944 Ochratoxin A [M+H-CH2O2]+ C19 H17 O4 N Cl 358.08406 3.9 13.36 358.08438 0.894 65 944 Ochratoxin A [M+H-CH5O2N]+ C19 H14 O4 Cl 341.05751 3.44 13.36 341.0578 0.85 65 944 Ochratoxin A [M+H-C9H11O2N]+ C11 H8 O4 Cl 239.01056 17.76 13.36 239.01073 0.711 65 944 Ochratoxin A [M+H-C9H11O2N-H2O]+ C11 H6 O3 Cl 221 5.47 13.36 221.00021 0.95 65 944 Ochratoxin A [M+H-C9H11O2N-CH2O2]+ C10 H6 O2 Cl 193.00508 5.21 13.36 193.00525 0.881 65 901 Lincomycin C18H34N2O6S C18H35N2O6S 407.22104 7.61 407.22083 -0.516 66 1208 4-Hydroxypyridine C5H5NO C5H6NO 96.04385 1.32 96.04397 1.249 66 950 L-Pyroglutamic acid C5H7NO3 C5H8NO3 130.04987 1.93 130.04991 0.308 66 950 L-Pyroglutamic acid C5H7NO3 C5H8NO3 130.04987 3.01 130.04991 0.308 66 946 L-Alanyl-L-proline C8H14N2O3 C8H15N2O3 187.10772 1.64 187.10779 0.374 66 946 L-Alanyl-L-proline C8H14N2O3 C8H15N2O3 187.10772 1.78 187.10779 0.374 66 963 4-Methylumbelliferyl sulfate C10H8O6S C10H9O6S 257.01144 100 9.43 257.01147 0.117 66 963 4-Methylumbelliferyl sulfate [M+H-SO3]+ C10 H9 O3 177.05462 76.58 9.43 177.05458 -0.226 66 953 AICAR (= 5-?Aminoimidazole-?4-?carboxamide 1-?-D-ribofuranoside) C9H14N4O5 C9H15N4O5 259.1037 1.95 259.10394 0.926 66 953 AICAR (= 5-?Aminoimidazole-?4-?carboxamide 1-?-D-ribofuranoside) C9H14N4O5 C9H15N4O5 259.1037 2.21 259.10394 0.926 66 1160 Asp-Phe C13H16N2O5 C13H17N2O5 281.1132 100 7.48 281.11279 -1.458 66 1160 Asp-Phe [M+H-H2O]+ C13 H15 O4 N2 263.10263 4.86 7.48 263.10217 -1.748 66 1160 Asp-Phe[M+H-H2O-NH3]+ C13 H12 O4 N 246.07608 1.84 7.48 246.07585 -0.935 66 1160 Asp-Phe [M+H-CH2O2]+ C12 H15 O3 N2 235.10772 4.36 7.48 235.10727 -1.914 66 1158 Arachidonoyl amide C20H33NO C20H34NO 304.26349 17.04 304.26355 0.197 66 951 Aflatoxin B2 C17H14O6 C17H15O6 315.08632 10.96 315.086 -1.016 66 964 4-Methylumbelliferyl ?-D-glucuronide C16H16O9 C16H17O9 353.08671 8.4 353.08682 0.312 66 1157 Arachidoyl ethanolamide C22H45NO2 C22H46NO2 356.35231 20.42 356.35245 0.393 66 954 ?-Ergocryptine C32H41N5O5 C32H42N5O5 576.31805 100 10.36 576.31836 0.538 66 954 ?-Ergocryptine [M+2H]++ [C32 H43 O5 N5]++ 288.66266 19.81 10.36 288.66275 0.312 67 1223 Pyrrole-2-carboxaldehyde C5H5NO C5H6NO 96.04439 7.92 96.04449 1.041 67 1199 Caprylolyglycine C10H19NO3 C10H20NO3 202.14377 11.21 202.14369 -0.396 67 1177 N-?-acetyl-L-arginine C8H16O3N4 C8H17O3N4 217.12952 1.34 217.12952 0 67 1190 9,12-dioxo-dodecanoic acid C12H22O4 C12H21O4 229.14343 5.72 11.6 229.14334 -0.393 67 1190 9,12-dioxo-dodecanoic acid [M+H-H2O]+ C12 H19 O3 211.13287 100 11.6 211.13286 -0.047 67 1190 9,12-dioxo-dodecanoic acid [M+H-2(H2O)]+ C12 H17 O2 193.12231 15.51 11.6 193.12236 0.259 67 1190 9,12-dioxo-dodecanoic acid [M+H-3(H2O)]+ C12 H15 O 175.11174 5.17 11.6 175.11169 -0.286 67 1189 Hexadecanamide C16H33NO C16H34NO 256.26349 17.81 256.26349 0 67 1186 Galactose 1-phosphate C6H13O9P C6H14O9P 261.037 1.23 261.03723 0.881 67 1188 Oleamide C18H35NO C18H36NO 282.27914 18.03 282.27908 -0.213 67 943 Aflatoxin G2 C17H14O7 C17H15O7 331.08123 10.61 331.0809 -0.997 67 1191 13Z-erucamide C22H43NO C22H44NO 338.34174 20.47 338.34171 -0.089 67 1178 Ampicillin C16H19N3O4S C16H20N3O4S 350.11691 0.13 7.72 350.11716 0.714 67 1178 Ampicillin[M+NH4]+ C16 H23 O4 N4 S 367.14345 100 7.72 367.14362 0.463 67 1178 Ampicillin[M+H-NH3]+ C16 H17 O4 N2 S 333.09035 4.91 7.72 333.09052 0.51 67 1178 Ampicillin [M+H-C3H3NS]+ C13 H11 O4 N2 259.07133 2.08 7.72 259.07141 0.309 67 1178 Ampicillin [M+H-C6H6O2S]+ C10 H14 O2 N3 208.10805 14.24 7.72 208.10817 0.577 67 1178 Ampicillin [M+H-C6H6O2NS]+ C10 H11 O2 N2 191.0815 3.6 7.72 191.08157 0.366 67 1180 L-(-)-Sorbose C6 H12 O6 Na 203.05261 1.19 203.05276 0.739 68 1215 2-Hydroxypyridine C5H5NO C5H6NO 96.04439 100 4.87 96.04458 1.978 68 1215 2-Hydroxypyridine [M+H-H2O]+ C5H5NO 78.03383 7.97 4.87 78.03404 2.691 68 1221 5-hydroxymethylfurfural C6H6O3 C6H7O3 127.03897 100 6.83 127.03903 0.472 68 1221 5-hydroxymethylfurfural [M+H-H2O]+ C6 H5 O2 109.02841 28.75 6.83 109.02856 1.376 68 1213 Diglycolic acid C4H6O5 C4H7O5 135.02879 1.81 135.02888 0.667 68 1213 Diglycolic acid C4H6O5 C4H7O5 135.02879 2.35 135.02888 0.667 68 1214 2,2'-Thiodiacetic acid C4H6O4S C4H7O4S 151.00595 33.42 5.01 151.00597 0.132 68 1214 2,2'-Thiodiacetic acid [M+H-CH2O2]+ C3 H5 O2 S 105.00048 100 5.01 105.00066 1.714 68 1212 Indole-3-propionic acid C11H11NO2 C11H12NO2 190.08626 82.95 10.93 190.08612 -0.737 68 1212 Indole-3-propionic acid [M+H-H2O]+ C11 H10 O N 172.07569 11.62 10.93 172.07561 -0.465 68 1212 Indole-3-propionic acid [M+H-C2H4O2]+ C9 H8 N 130.06513 100 10.93 130.06514 0.077 68 1219 DL-beta-Hydroxylauric acid C12H24O3 C12H25O3 217.17982 6.81 14.21 217.17987 0.23 68 1219 DL-beta-Hydroxylauric acid [M+H-H2O]+ C12 H23 O2 199.16926 100 14.21 199.16931 0.251 68 489 D-Mannitol 1-phosphate C6H15O9P C6H16O9P 263.05265 1.3 263.05292 1.026 68 935 4-Androstene-3,17-dione C19H26O2 C19H27O2 287.20056 13.56 287.20013 -1.497 68 1216 Nitrendipine C18H20N2O6 C18H21N2O6 361.13887 6.47 13.89 361.13916 0.803 68 1216 Nitrendipine [M+H-CH4O]+ C17 H17 O5 N2 329.1132 64.53 13.89 329.11276 -1.337 68 1216 Nitrendipine [M+H-C2H6O]+ C16 H15 O5 N2 315.09755 100 13.89 315.09732 -0.73 68 1216 Nitrendipine [M+H-C3H8O]+ C15 H13 O5 N2 301.0819 34.24 13.89 301.08194 0.133 69 1225 3-Hydroxypyridine C5H5NO C5H6NO 96.04385 1.34 96.04404 1.978 69 470 D-Ala-D-Ala C6H12N2O3 C6H13N2O3 161.09207 1.26 161.09194 -0.807 69 303 2-Phenoxypropionic acid C9H10O3 C9H11O3 167.07028 14.27 167.07025 -0.18 69 1187 Dulcitol C6H16O6 C6H15O6 183.08632 52.02 1.21 183.08638 0.328 69 1187 Dulcitol [M+Na]+ C6 H14 O6 Na 205.06826 100 1.21 205.06841 0.731 69 1187 Dulcitol [M+H-H2O]+ C5 H7 N7 165.07574 36.55 1.21 165.0757 -0.242 69 890 N acetyl L glutamine C7H12N2O4 C7H13N2O4 189.08699 100 1.63 189.08706 0.37 69 890 N acetyl L glutamine [M+H-NH3]+ C7 H10 O4 N 172.06043 19.33 1.63 172.06047 0.232 69 1210 Testosterone acetate C21H30O3 C21H31O3 331.22623 15.77 331.22684 1.842 \ No newline at end of file diff -r be582bcd6585 -r 52798007c6b2 test-data/in_test3.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/in_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1594 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax +M51T44 M50.5155T0.73 50.5155205 50.51522662 50.51574949 0.732511662 0.716149734 0.751981444 +M53T44 M53.0183T0.73 53.01826709 53.01811499 53.01849005 0.732748979 0.72243508 0.744552374 +M54T44_1 M53.5189T0.73_1 53.51892313 53.51867391 53.51930248 0.732272646 0.719491038 0.751110763 +M54T44_2 M54.0171T0.73_2 54.0170892 54.01683854 54.01745353 0.732699444 0.720733216 0.747480729 +M55T55 M55.0175T0.92 55.01752664 55.01718556 55.01781686 0.916250559 0.903662245 1.428085641 +M55T71 M55.0539T1.19 55.05392711 55.05375014 55.05409554 1.190504893 1.179344096 1.285172097 +M56T72 M56.0492T1.2 56.04919616 56.04893892 56.04942867 1.203502701 1.194863486 1.388593685 +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 +M60T483 M60.0805T8.05 60.08047202 60.08027504 60.08071415 8.046873816 8.034464524 8.058436898 +M61T57 M61.0393T0.95 61.03933248 61.03916877 61.03957004 0.951392783 0.085560054 1.779005364 +M62T44_3 M62.0235T0.73_3 62.02349536 62.02335895 62.02366454 0.731958222 0.725030324 0.7438605 +M62T57 M62.0427T0.95 62.04269848 62.0362047 62.04290119 0.948007229 0.93271352 1.093255494 +M63T44_1 M62.5241T0.73_1 62.5241145 62.52397307 62.52428626 0.732382417 0.722813971 0.745397467 +M63T44_3 M63.0223T0.73_3 63.02234513 63.02217158 63.02250075 0.732418975 0.724570916 0.745198502 +M66T44 M66.0185T0.73 66.01854141 66.01841075 66.01870749 0.731644463 0.722813971 0.742195941 +M67T44 M67.0213T0.73 67.02125277 67.02110752 67.0214186 0.731939386 0.724001161 0.744259919 +M68T44_3 M68.0199T0.73_3 68.0198844 68.00725918 68.0200733 0.733017463 0.720400404 0.747218162 +M69T711 M69.0696T11.84 69.06960696 69.0690039 69.06989424 11.8434053 11.1907271 11.86032596 +M69T72 M69.0696T1.21 69.06960366 69.06939703 69.06976586 1.207488583 1.196260749 1.274302785 +M70T59 M70.0649T0.99 70.06486297 70.06466651 70.06504523 0.989813847 0.767940706 1.217103158 +M71T44_4 M71.0289T0.73_4 71.02885559 71.02873275 71.029007 0.731977058 0.294413793 0.744259919 +M72T44_1 M71.5294T0.73_1 71.52936931 71.52918935 71.52957019 0.73201238 0.721638193 0.744784521 +M72T44_4 M72.0277T0.73_4 72.0277046 72.02753093 72.02784846 0.731977058 0.724810079 0.743990301 +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 +M73T66 M73.0282T1.1 73.02816318 73.02795386 73.02847839 1.098634801 0.907673265 1.23497547 +M73T71 M73.0839T1.19 73.08392969 73.08377351 73.08407067 1.191520242 1.181976652 1.404632594 +M74T44_1 M73.5315T0.73_1 73.53153658 73.53139995 73.53172616 0.729105329 0.086291561 0.739152828 +M74T72 M74.0234T1.2 74.02344902 74.02326119 74.02359492 1.199564501 1.181976652 1.302407521 +M74T44_2 M74.0323T0.73_2 74.03227879 74.03215773 74.03242128 0.72963971 0.716853215 0.738824066 +M75T44_2 M74.5304T0.73_2 74.53041274 74.53030253 74.53056057 0.729580112 0.716853215 0.739152828 +M76T44 M76.0267T0.73 76.02667257 76.02632911 76.02699307 0.732560586 0.720438811 0.745814788 +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 +M80T44_2 M80.0343T0.73_2 80.03428949 80.0341001 80.0344315 0.731932421 0.723006405 0.743732081 +M81T44_1 M80.534T0.73_1 80.53402889 80.53341377 80.53443297 0.731935903 0.718284222 0.748143937 +M82T44_2 M82.0137T0.73_2 82.01371157 82.0135255 82.02210154 0.731008218 0.288157229 0.743255953 +M83T44_2 M82.537T0.73_2 82.53704 82.53691348 82.53750813 0.729864648 0.070188335 0.740223688 +M83T52 M82.9447T0.86 82.94472992 82.94456546 82.94492902 0.860122713 0.846716085 1.124898977 +M83T44_4 M83.0377T0.73_4 83.03770321 83.03753865 83.03785133 0.730994904 0.721589197 0.741936492 +M83T58 M83.0603T0.97 83.06026508 83.06008406 83.06049305 0.96565433 0.953131759 0.980973397 +M84T44_2 M83.5359T0.73_2 83.53594503 83.53573564 83.53611657 0.730994904 0.655987507 0.740696921 +M84T44_3 M84.0113T0.73_3 84.01130645 84.0111322 84.02286471 0.73250708 0.297259775 0.745397467 +M84T72 M84.0807T1.2 84.08066016 84.08046753 84.08092877 1.195085609 1.001685679 1.319658097 +M84T46 M84.0807T0.77 84.08066556 84.08051681 84.08084464 0.768295039 0.581282435 0.781532903 +M85T55 M85.0283T0.92 85.02831867 85.02811739 85.02852614 0.918776926 0.90262104 1.336890236 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 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8.443836684 8.428903739 8.460841683 +M769T507_2 M769.3524T8.44_2 769.3523783 769.3497953 769.3538551 8.444438047 8.428369975 8.461104396 +M770T910 M770.4629T15.17 770.4628795 770.4598977 770.4653542 15.17169577 15.14591604 15.18586731 +M771T49_1 M770.8511T0.81_1 770.8510734 770.8499447 770.8522455 0.812956351 0.801604816 0.822624118 +M771T910_1 M770.9646T15.17_1 770.9645561 770.9614574 770.9668053 15.17164891 15.14928826 15.1874143 +M771T49_2 M771.353T0.81_2 771.3530324 771.351681 771.3542913 0.813741614 0.799276515 0.822624118 +M771T910_2 M771.4662T15.17_2 771.4661892 771.4640143 771.467918 15.17057746 15.14487149 15.19203534 +M772T49 M771.8542T0.81 771.8541695 771.8530154 771.8558248 0.81372158 0.801838647 0.820784486 +M772T910_1 M771.9669T15.17_1 771.9668888 771.9640649 771.968824 15.17178783 15.14532224 15.18596371 +M772T910_2 M772.4685T15.17_2 772.4684737 772.465572 772.4705677 15.17062883 15.14737177 15.18596371 +M773T49 M772.8554T0.81 772.8554347 772.8532513 772.8574748 0.814385659 0.80199492 0.830211765 +M773T910 M772.9674T15.17 772.9673814 772.9644552 772.9703291 15.16950899 15.14532224 15.18548731 +M787T48 M786.9076T0.8 786.9076412 786.9046106 786.9096953 0.800259494 0.79451928 0.814461695 +M803T48 M802.9636T0.8 802.9635667 802.9616109 802.9658615 0.79794948 0.788363552 0.809979785 +M805T49_1 M804.8451T0.81_1 804.8451299 804.8437302 804.8465956 0.813627177 0.799185448 0.820405104 +M805T49_2 M805.3468T0.81_2 805.3468246 805.3455549 805.3485106 0.813810199 0.798270225 0.822467977 +M806T49 M805.8477T0.81 805.8477025 805.8461178 805.849985 0.813310906 0.800180814 0.820784486 +M821T48 M820.9015T0.8 820.9015336 820.8998669 820.9032893 0.800266064 0.795336362 0.813004818 +M839T49_1 M838.8385T0.81_1 838.838494 838.8374881 838.839587 0.812985226 0.801604816 0.820784486 +M839T49_2 M839.3406T0.81_2 839.3406038 839.3392072 839.3424226 0.813882738 0.799541594 0.820405104 +M840T49 M839.8417T0.81 839.8417176 839.8399071 839.8432981 0.813822917 0.798858159 0.822624118 +M841T49 M840.8427T0.81 840.8426604 840.8401539 840.8447869 0.81391906 0.800259494 0.82347196 +M873T49_1 M872.8327T0.81_1 872.8326512 872.8310157 872.8343822 0.81383536 0.80120064 0.820784486 +M873T49_2 M873.3345T0.81_2 873.3345426 873.3321435 873.3365315 0.813909243 0.799276515 0.820784486 +M907T49_1 M906.826T0.81_1 906.8259696 906.8246204 906.8276035 0.813422632 0.801604816 0.822624118 +M907T49_2 M907.3282T0.81_2 907.3281711 907.3261356 907.3304328 0.813340135 0.800076625 0.821671171 +M908T49 M907.8291T0.81 907.8291343 907.8256346 907.8309124 0.81367609 0.801914949 0.821671171 +M941T49_1 M940.8201T0.81_1 940.8201149 940.8184435 940.8221021 0.813984514 0.799589856 0.820784486 +M941T49_2 M941.3222T0.81_2 941.322154 941.3199127 941.3247557 0.812926882 0.79920775 0.820765319 +M975T49 M974.814T0.81 974.8139803 974.8120588 974.8158344 0.813619804 0.798858159 0.820765319 \ No newline at end of file diff -r be582bcd6585 -r 52798007c6b2 test-data/outFull_test2.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test2.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,57 @@ +id masses MzDelta_Query-Bank(0.005Da)_BiH_w4mBank MzBank_BiH_w4mBank ENTRY_BiH_w4mBank NAME_BiH_w4mBank FORMULA_BiH_w4mBank MASS_BiH_w4mBank PATHWAYS_BiH_w4mBank SOURCE_BiH_w4mBank MODE_BiH_w4mBank TISSUES_BiH_w4mBank +C19H18O11 422.0849114 0.0024114 422.0825 C00689 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C02591 Sucrose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C02995 Maltose 6'-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C04534 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C05396 Lactose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C16688 Sucrose-6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C16689 poly-cis-Polyprenyl diphosphate longer by one C5 unit C11H22O7P2 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C16690 5-L-Glutamyl-D-glutamyl-peptide C10H16N3O6R 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C16691 DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine C10H16N5O8P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0024114 422.0825 C18050 beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate C12H23O14P 422.0825 NA KEGG NA NA +C19H18O11 422.0849114 0.0023704 422.082541 MJ059635 1,1'-Di-myo-inosityl phosphate C12H23O14P 422.082541 NA MeJP NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MJ059636 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MJ059637 Lactose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MJ059638 Maltose 6'-phosphate C12H23O14P 422.082542 NA MeJP NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MJ059639 Sugar 1-phosphate C12H23O14P 422.082542 NA MeJP NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03484 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03485 maltose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03486 trehalose 6-phosphate [α,α-trehalose 6-phosphate;] C12H23O14P1 422.082542 4484-88-2 metacyc NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03487 sucrose-6-phosphate [sucrose 6F-phosphate;sucrose-6-P;] C12H23O14P1 422.082542 NA metacyc NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03488 lactose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA +C19H18O11 422.0849114 0.0023694 422.082542 MetaCyc03489 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB01124 HMDB NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB06789 HMDB NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 HMDB01124 PFEM_hmdb_metabocards_official NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 HMDB06789 PFEM_hmdb_metabocards_official NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA +C19H18O11 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA +C19H18O11 422.0849114 0.0000114 422.0849 C10077 Mangiferin C19H18O11 422.0849 NA KEGG NA NA +C19H18O11 422.0849114 0.0000114 422.0849 C10089 Norswertianolin C19H18O11 422.0849 NA KEGG NA NA +C19H18O11 422.0849114 0.0000114 422.0849 C10095 Tripteroside C19H18O11 422.0849 NA KEGG NA NA +C19H18O11 422.0849114 0.0000114 422.0849 C16979 Isomangiferin C19H18O11 422.0849 NA KEGG NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059640 1,2,6,8-Tetrahydroxyxanthone; 1-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059641 1,2,6,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059642 1,3,5,6-Tetrahydroxyxanthone; 3-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059643 1,3,5,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059644 1,3,6,7-Tetrahydroxyxanthone; 6-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059645 2-Glucosyl-1,3,5,6-tetrahydroxyxanthone C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059646 Chrysograyanone C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059647 Dilatatin C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059648 Isomangiferin C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059649 Mangiferin C19H18O11 422.084911 NA MeJP NA NA +C19H18O11 422.0849114 0.0000004 422.084911 MJ059650 Nigricanside C19H18O11 422.084911 NA MeJP NA NA +H2O 18.0105647 0.0000057 18.010559 HMDB02111 Water H2O 18.010559 NA HMDB2010 NA NA +H2O 18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 http://www.hmdb.ca/metabolites/HMDB02111 HMDB NA NA +H2O 18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 HMDB02111 PFEM_hmdb_metabocards_official NA NA +H2O 18.0105647 0.0000007 18.010564 MJ000004 Water H2O 18.010564 NA MeJP NA NA +H2O 18.0105647 0.0000007 18.010564 MJ000005 H2O H2O 18.010564 NA MeJP NA NA +H2O 18.0105647 0.0000003 18.010565 MetaCyc00008 H2O [H20;hydrogen oxide;water;] H2O1 18.010565 7732-18-5 metacyc NA NA +H2O 18.0105647 0.0000353 18.0106 C00001 H2O H2O 18.0106 NA KEGG NA NA +C18H45N7O11 535.3181236 0.0036066 535.314517 MJ078445 Labiatamide A C29H45NO8 535.314517 NA MeJP NA NA +C18H45N7O11 535.3181236 0.0036066 535.314517 MJ078446 Neoline; O8,O14-Di-Ac, O1-Me C29H45NO8 535.314517 NA MeJP NA NA +C18H45N7O11 535.3181236 0.0036066 535.314517 MJ078447 Zygadenine; O3-Ac C29H45NO8 535.314517 NA MeJP NA NA +Bismuth 209.987659 0.000604 209.987055 MJ008190 Zinc(II) propanoate C6H10O4Zn 209.987055 NA MeJP NA NA +Halothane 98.952389 No_match_in_bank NA NA NA NA NA NA NA NA NA +Picolinic acid 199.951068 0.003776 199.947292 MJ006975 3-Bromo-4-hydroxybenzaldehyde C7H5BrO2 199.947292 NA MeJP NA NA +Picolinic acid 199.951068 0.003776 199.947292 MJ006976 3-Bromobenzoic acid C7H5BrO2 199.947292 NA MeJP NA NA diff -r be582bcd6585 -r 52798007c6b2 test-data/outFull_test3.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1673 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax DELTA_mass(0.005Da)_BiH_OrbiBankPos MASS_Result_BiH_OrbiBankPos DELTA_RT(2)_BiH_OrbiBankPos RT_Result_BiH_OrbiBankPos _BiH_OrbiBankPos _BiH_OrbiBankPos Name_BiH_OrbiBankPos M_BiH_OrbiBankPos composition M+H_BiH_OrbiBankPos Mth M+H_BiH_OrbiBankPos % intensit?_BiH_OrbiBankPos TR_BiH_OrbiBankPos Mexp_BiH_OrbiBankPos Delta ppm_BiH_OrbiBankPos +M51T44 M50.5155T0.73 50.5155205 50.51522662 50.51574949 0.732511662 0.716149734 0.751981444 no results found +M53T44 M53.0183T0.73 53.01826709 53.01811499 53.01849005 0.732748979 0.72243508 0.744552374 no results found +M54T44_1 M53.5189T0.73_1 53.51892313 53.51867391 53.51930248 0.732272646 0.719491038 0.751110763 no results found +M54T44_2 M54.0171T0.73_2 54.0170892 54.01683854 54.01745353 0.732699444 0.720733216 0.747480729 no results found +M55T55 M55.0175T0.92 55.01752664 55.01718556 55.01781686 0.916250559 0.903662245 1.428085641 no results found +M55T71 M55.0539T1.19 55.05392711 55.05375014 55.05409554 1.190504893 1.179344096 1.285172097 no results found +M56T72 M56.0492T1.2 56.04919616 56.04893892 56.04942867 1.203502701 1.194863486 1.388593685 no results found +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 0.00031598 58.06513 0.97424725 0.27575275 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+ C3 H8 N 58.06513 20.4 1.25 58.06501 -2.067 +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 0.00031598 58.06513 0.97424725 0.29575275 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+ C3 H8 N 58.06513 8.94 1.27 58.06539 4.478 +M60T483 M60.0805T8.05 60.08047202 60.08027504 60.08071415 8.046873816 8.034464524 8.058436898 no results found +M61T57 M61.0393T0.95 61.03933248 61.03916877 61.03957004 0.951392783 0.085560054 1.779005364 no results found +M62T44_3 M62.0235T0.73_3 62.02349536 62.02335895 62.02366454 0.731958222 0.725030324 0.7438605 no results found +M62T57 M62.0427T0.95 62.04269848 62.0362047 62.04290119 0.948007229 0.93271352 1.093255494 no results found +M63T44_1 M62.5241T0.73_1 62.5241145 62.52397307 62.52428626 0.732382417 0.722813971 0.745397467 no results found +M63T44_3 M63.0223T0.73_3 63.02234513 63.02217158 63.02250075 0.732418975 0.724570916 0.745198502 no results found +M66T44 M66.0185T0.73 66.01854141 66.01841075 66.01870749 0.731644463 0.722813971 0.742195941 no results found +M67T44 M67.0213T0.73 67.02125277 67.02110752 67.0214186 0.731939386 0.724001161 0.744259919 no results found +M68T44_3 M68.0199T0.73_3 68.0198844 68.00725918 68.0200733 0.733017463 0.720400404 0.747218162 no results found +M69T711 M69.0696T11.84 69.06960696 69.0690039 69.06989424 11.8434053 11.1907271 11.86032596 no results found +M69T72 M69.0696T1.21 69.06960366 69.06939703 69.06976586 1.207488583 1.196260749 1.274302785 no results found +M70T59 M70.0649T0.99 70.06486297 70.06466651 70.06504523 0.989813847 0.767940706 1.217103158 no results found +M71T44_4 M71.0289T0.73_4 71.02885559 71.02873275 71.029007 0.731977058 0.294413793 0.744259919 no results found +M72T44_1 M71.5294T0.73_1 71.52936931 71.52918935 71.52957019 0.73201238 0.721638193 0.744784521 no results found +M72T44_4 M72.0277T0.73_4 72.0277046 72.02753093 72.02784846 0.731977058 0.724810079 0.743990301 no results found +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 0.0002509 72.0807759 1.192687703 0.137312297 1.33 4 30 Valine [M+H-CH2O2]+ C4 H10 N 72.0807759 10.88 1.33 72.08085 1.028 +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 0.000255 72.08078 1.192687703 0.192687703 1 3 82 Putrescine frag [M+H-NH3]+ C4 H10 N 72.08078 7.02 1 72.08067 -1.526 +M73T66 M73.0282T1.1 73.02816318 73.02795386 73.02847839 1.098634801 0.907673265 1.23497547 no results found +M73T71 M73.0839T1.19 73.08392969 73.08377351 73.08407067 1.191520242 1.181976652 1.404632594 no results found +M74T44_1 M73.5315T0.73_1 73.53153658 73.53139995 73.53172616 0.729105329 0.086291561 0.739152828 no results found +M74T72 M74.0234T1.2 74.02344902 74.02326119 74.02359492 1.199564501 1.181976652 1.302407521 no results found +M74T44_2 M74.0323T0.73_2 74.03227879 74.03215773 74.03242128 0.72963971 0.716853215 0.738824066 no results found +M75T44_2 M74.5304T0.73_2 74.53041274 74.53030253 74.53056057 0.729580112 0.716853215 0.739152828 no results found +M76T44 M76.0267T0.73 76.02667257 76.02632911 76.02699307 0.732560586 0.720438811 0.745814788 no results found +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 0.00018685 76.03931 1.201514537 0.081514537 1.12 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 0.00018685 76.03931 1.201514537 0.328485463 1.53 22 308 N-Acetylglycine C2 H6 O2 N 76.03931 73.12 1.53 76.03937 0.789 +M80T44_2 M80.0343T0.73_2 80.03428949 80.0341001 80.0344315 0.731932421 0.723006405 0.743732081 no results found +M81T44_1 M80.534T0.73_1 80.53402889 80.53341377 80.53443297 0.731935903 0.718284222 0.748143937 no results found +M82T44_2 M82.0137T0.73_2 82.01371157 82.0135255 82.02210154 0.731008218 0.288157229 0.743255953 no results found +M83T44_2 M82.537T0.73_2 82.53704 82.53691348 82.53750813 0.729864648 0.070188335 0.740223688 no results found +M83T52 M82.9447T0.86 82.94472992 82.94456546 82.94492902 0.860122713 0.846716085 1.124898977 no results found +M83T44_4 M83.0377T0.73_4 83.03770321 83.03753865 83.03785133 0.730994904 0.721589197 0.741936492 no results found +M83T58 M83.0603T0.97 83.06026508 83.06008406 83.06049305 0.96565433 0.953131759 0.980973397 no results found +M84T44_2 M83.5359T0.73_2 83.53594503 83.53573564 83.53611657 0.730994904 0.655987507 0.740696921 no results found +M84T44_3 M84.0113T0.73_3 84.01130645 84.0111322 84.02286471 0.73250708 0.297259775 0.745397467 no results found +M84T72 M84.0807T1.2 84.08066016 84.08046753 84.08092877 1.195085609 1.001685679 1.319658097 0.00011574 84.0807759 1.195085609 0.134914391 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +M84T46 M84.0807T0.77 84.08066556 84.08051681 84.08084464 0.768295039 0.581282435 0.781532903 0.00011034 84.0807759 0.768295039 0.561704961 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +M85T55 M85.0283T0.92 85.02831867 85.02811739 85.02852614 0.918776926 0.90262104 1.336890236 no results found +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 0.543968545 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 0.756031455 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 1.076031455 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 1.483968545 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002912 86.09643 2.513968545 1.056031455 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 0.233960297 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.066039703 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.386039703 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.173960297 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002686 86.09643 2.203960297 1.366039703 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 1.02753632 1.725760383 0.00008743 86.096426 1.205757446 0.764242554 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 1.02753632 1.725760383 0.00008743 86.096426 1.205757446 0.175757446 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M87T711 M87.0804T11.84 87.08037932 87.07963157 87.08066623 11.84262257 11.82033774 11.86066192 no results found +M87T150 M87.0998T2.49 87.09981135 87.09959342 87.1000931 2.494262456 1.968749368 3.051630633 no results found +M87T72 M87.0997T1.21 87.0997499 87.09958378 87.09991258 1.205414623 1.195681321 1.497789312 no results found +M91T50 M90.9766T0.83 90.97655473 90.97643519 90.97667273 0.826424915 0.813456778 0.83335337 no results found +M91T72 M91.0389T1.2 91.03889216 91.03872871 91.0390891 1.201499315 1.186699744 1.41087042 no results found +M91T503 M91.0542T8.38 91.05422974 91.05376742 91.0546336 8.379457858 8.364507122 8.394073713 0.00000026 91.05423 8.379457858 0.990542142 9.37 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+ C7 H7 91.05423 36.18 9.37 91.05429 0.659 +M92T44_2 M91.5426T0.73_2 91.54256279 91.54240369 91.54277264 0.731105241 0.719619038 0.740223688 no results found +M92T44_4 M92.0422T0.73_4 92.04223131 92.04170109 92.04266365 0.730426367 0.719190073 0.741649227 no results found +M93T44_2 M92.5414T0.73_2 92.54143846 92.54117204 92.54164932 0.731001561 0.71907488 0.743036275 no results found +M93T50 M92.9809T0.83 92.98087971 92.98067672 92.98628673 0.829214089 0.716853215 0.839011855 no results found +M95T1089 M95.0856T18.15 95.08556421 95.08469332 95.08609146 18.14711592 17.75127901 18.34476003 no results found +M97T54 M97.0287T0.91 97.02866339 97.02835582 97.02918745 0.906906113 0.71480319 1.051919338 no results found +M103T44_1 M102.5529T0.73_1 102.5529262 102.5525005 102.5534304 0.72731488 0.71060521 0.743224753 no results found +M103T379 M103.0547T6.31 103.0546944 103.0540088 103.0550394 6.31384122 6.295430393 6.583060824 no results found +M104T72 M104.0532T1.2 104.053163 104.0527859 104.0536414 1.201962596 1.185349378 1.756951144 no results found +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.185790668 1.16 2 88 ?-aminobutyric acid C4H9NO2 C4 H10 O2 N 104.07061 100 1.16 104.07067 0.577 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.265790668 1.24 32 487 DL-3-Aminoisobutyric acid C4H9NO2 C4H10NO2 104.07061 100 1.24 104.07046 -1.441 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.285790668 1.26 34 727 N,N-Dimethylglycine C4H9NO2 C4H10NO2 104.07061 1.26 104.07074 1.249 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.275790668 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) C4H9NO2 C4H10NO2 104.07061 100 1.25 104.07075 1.345 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.295790668 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) C4H9NO2 C4H10NO2 104.07061 100 1.27 104.07071 0.961 +M104T53 M104.1073T0.88 104.1073413 104.1069582 104.1075372 0.882282894 0.865913422 1.225418306 no results found +M105T44_1 M105.0039T0.73_1 105.0038616 105.0035529 105.0042138 0.732382417 0.719670589 0.746202325 no results found +M105T504 M105.0339T8.41 105.0338573 105.0333108 105.0342504 8.407256522 8.39241126 8.43971505 no results found +M107T50 M106.9508T0.83 106.9507877 106.950593 106.9509195 0.831829239 0.811885833 0.839011855 no results found +M109T50 M108.9488T0.83 108.9487839 108.948377 108.9614225 0.831173263 0.729752055 0.842822022 no results found +M109T55 M109.0284T0.91 109.0284379 109.0282036 109.0287272 0.914924254 0.89849849 1.096084391 0.0000279 109.02841 0.914924254 0.385075746 1.3 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 +M110T44_2 M110.0085T0.73_2 110.0085412 110.0081043 110.0087629 0.728326425 0.06975948 0.736305359 no results found +M111T44_1 M111.0097T0.73_1 111.0097231 111.0095385 111.0099035 0.728541649 0.7140022 0.736248417 no results found +M112T44_1 M111.5578T0.73_1 111.5578035 111.5573578 111.5582554 0.728430002 0.713509976 0.737858694 no results found +M112T44_2 M112.0061T0.73_2 112.0060947 111.9945133 112.0062804 0.728405124 0.713713896 1.20028094 no results found +M113T72_1 M113.0209T1.2_1 113.0208604 113.0205096 113.0346765 1.204136132 1.181783669 1.564268802 no results found +M114T57 M114.0661T0.95 114.0660852 114.0658655 114.0662767 0.948372485 0.931222802 0.976448001 0.0001048 114.06619 0.948372485 0.251627515 1.2 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 +M115T59 M115.0169T0.99 115.0169462 115.0169429 115.0169551 0.985069604 0.86853194 0.987651933 no results found +M115T57 M115.0694T0.95 115.0693528 115.0691206 115.0696085 0.948488808 0.935208397 1.102772708 no results found +M115T46 M115.0866T0.77 115.0865517 115.0863245 115.0868958 0.769320286 0.762019057 0.788807854 no results found +M116T59 M116.0706T0.98 116.0705711 116.0703612 116.0709954 0.982326636 0.418500791 1.533368142 0.0000339 116.070605 0.982326636 0.077673364 1.06 13 136 5-Hydroxylysine [M+H-CH5ON]+ C5 H10 O2 N 116.070605 41.29 1.06 116.07072 0.991 +M116T59 M116.0706T0.98 116.0705711 116.0703612 116.0709954 0.982326636 0.418500791 1.533368142 0.0000389 116.07061 0.982326636 0.307673364 1.29 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 +M117T59 M117.0739T0.98 117.0739457 117.0736861 117.074127 0.983670517 0.973970387 1.239771792 no results found +M119T72 M119.0493T1.2 119.0493333 119.0449593 119.0498125 1.201745095 0.930142256 1.217318983 no results found +M119T71 M119.0896T1.18 119.0896123 119.0893832 119.0898441 1.179683638 0.906609929 1.916858657 no results found +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.286605755 1.19 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.246605755 1.15 9 20 L-Homoserine C4H9NO3 C4H10NO3 120.06552 100 1.15 120.06561 0.75 +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.296605755 1.2 42 471 D-allo-Threonine C4H9NO3 C4H10NO3 120.06552 100 1.2 120.06563 0.916 +M120T379 M120.0808T6.31 120.080829 120.0802759 120.081206 6.312471286 5.751584427 6.583060824 0.000053 120.080776 6.312471286 0.167528714 6.48 8 27 Phenylalanine [M+H-CH2O2]+ C8 H10 N 120.080776 100 6.48 120.08076 -0.133 +M120T188 M120.0808T3.13 120.0808169 120.0805092 120.0810384 3.131370806 2.567454841 4.00389628 no results found +M121T57 M121.0719T0.94 121.0719303 121.0712581 121.0723493 0.943010977 0.750163862 2.785677794 no results found +M121T379 M121.0842T6.31 121.0841766 121.0836054 121.0846506 6.312312159 5.733805035 6.583060824 no results found +M123T72 M123.0442T1.2 123.0442355 123.0438976 123.0554021 1.201966358 1.18980647 1.221205891 no results found +M124T43 M124.0242T0.72 124.0242432 124.0239279 124.0245221 0.724883529 0.713114707 0.733886843 no results found +M125T710 M125.096T11.84 125.0959669 125.0955454 125.09645 11.83846999 11.81100914 11.85606521 no results found +M127T55 M127.0389T0.91 127.0389127 127.0380613 127.0395561 0.914222408 0.897378747 1.541460742 no results found +M128T44_2 M128.0195T0.73_2 128.0194748 128.0190625 128.0196903 0.729090556 0.713713896 0.737871985 no results found +M128T619 M128.0253T10.32 128.0253397 128.0248842 128.0257595 10.31785716 10.30448362 10.33371558 no results found +M129T58 M129.0658T0.96 129.0657956 129.065536 129.0660399 0.961916681 0.946901857 1.367917454 no results found +M130T456 M130.0651T7.6 130.0651076 130.0644977 130.065529 7.602533929 7.265797982 7.659595904 0.0000184 130.065126 7.602533929 1.877466071 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C4H7O3N]+ C9 H8 N 130.065126 21.36 9.48 130.0652 0.569 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0001228 132.07676 0.978622123 0.311377877 1.29 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0041428 132.08078 0.978622123 0.331377877 1.31 32 665 (-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 33.12 1.31 132.08061 -1.287 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0041428 132.08078 0.978622123 0.341377877 1.32 36 910 (+-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 32.03 1.32 132.0807 -0.606 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.128981068 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.061018932 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.338981068 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 0.538981068 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 0.761018932 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 1.081018932 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 0.818687547 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 1.371312453 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 1.028687547 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 0.228687547 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 1.071312453 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 1.391312453 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000155 132.10191 1.202033009 0.177966991 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000155 132.10191 1.202033009 0.032033009 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000255 132.10192 1.202033009 0.767966991 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M133T59 M133.0798T0.98 133.0798295 133.079487 133.0802017 0.980012004 0.964471289 0.993302341 no results found +M133T46 M133.0971T0.77 133.0971227 133.096862 133.0973549 0.767049589 0.76066411 0.779960941 0.0000173 133.09714 0.767049589 0.292950411 1.06 13 136 5-Hydroxylysine [M+H-CH2O]+ C5 H13 O2 N2 133.09714 100 1.06 133.09714 0 +M133T46 M133.0971T0.77 133.0971227 133.096862 133.0973549 0.767049589 0.76066411 0.779960941 0.0000353 133.097158 0.767049589 0.292950411 1.06 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 +M133T149 M133.1052T2.49 133.1051619 133.1048465 133.1054452 2.488454501 2.132992742 3.017168711 no results found +M133T72 M133.1053T1.2 133.1052524 133.1049607 133.1054775 1.201962596 1.18980647 1.497789312 no results found +M134T499 M134.0599T8.32 134.0599254 134.0541415 134.0603816 8.322583587 8.300899211 8.806834037 0.0001146 134.06004 8.322583587 0.337416413 8.66 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 +M134T499 M134.0599T8.32 134.0599254 134.0541415 134.0603816 8.322583587 8.300899211 8.806834037 0.0001546 134.06008 8.322583587 0.297416413 8.62 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 +M134T58 M134.0811T0.97 134.0810971 134.0807227 134.08149 0.966201835 0.948184199 1.216213807 no results found +M135T596 M134.5463T9.94 134.5462651 134.5459372 134.5467762 9.940837574 9.924642069 9.957814725 no results found +M136T57 M136.048T0.95 136.0480083 136.0422204 136.0482801 0.946226174 0.930898808 1.132470882 no results found +M136T72 M136.0758T1.2 136.0757889 136.0753567 136.0762163 1.201020795 1.18980647 1.226849759 0.0000979 136.075691 1.201020795 1.048979205 2.25 7 36 Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.075691 18.19 2.25 136.07578 0.654 +M137T347 M137.0457T5.78 137.0456859 137.0452181 137.0462171 5.778880122 5.733442802 6.194929943 0.0001011 137.045787 5.778880122 0.401119878 6.18 6 54 Inosine frag [M+H-C5H8O4]+ C5 H5 O N4 137.045787 100 6.18 137.04576 -0.197 +M138T62 M137.5972T1.03 137.5971647 137.5968074 137.597437 1.032381743 1.014814986 1.171062054 no results found +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.330638673 1.31 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.340638673 1.32 36 988 2-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.32 138.05482 -1.014 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.320638673 1.3 38 1009 4-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 100 1.3 138.05482 -1.014 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.380638673 1.36 39 1012 3-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.36 138.05495 -0.072 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0009018 138.055 0.979361327 0.260638673 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+ C7 H8 O2 N 138.055 8.3 1.24 138.05499 -0.072 +M143T472 M142.5437T7.86 142.5437466 142.5432452 142.5441711 7.860003282 7.735799185 7.918079734 no results found +M143T634 M143.054T10.57 143.0539944 143.0531838 143.0546052 10.56914617 10.54742013 10.68129351 no results found +M144T596 M143.5516T9.94 143.5515874 143.5511833 143.5520279 9.940685158 9.927729279 9.957814725 no results found +M144T62 M144.1018T1.04 144.1018435 144.1014345 144.1021618 1.040873686 1.018102172 1.511834846 0.0000565 144.1019 1.040873686 1.969126314 3.01 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 3.01 144.10201 0.763 +M144T62 M144.1018T1.04 144.1018435 144.1014345 144.1021618 1.040873686 1.018102172 1.511834846 0.0000665 144.10191 1.040873686 0.299126314 1.34 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 +M145T55 M145.0494T0.91 145.0494306 145.049016 145.0497337 0.911518218 0.897378747 1.353607281 0.0001044 145.049535 0.911518218 0.368481782 1.28 4 113 Alpha-D-Aminoadipic acid [M+H-NH3]+ C6 H9 O4 145.049535 19.36 1.28 145.04964 0.724 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 1.392852565 6.21 4 50 L-Kynurenine[M+H-CH5NO2]+ C9 H8 O N 146.06004 27.37 6.21 146.06007 0.205 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 0.597147435 8.2 17 239 5-Hydroxyindoleacetic acid [M+H-NH3]+ C9 H8 O N 146.06004 100 8.2 146.06006 0.137 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 0.267147435 7.87 57 615 Quinaldic acid [M+HCO]+ C9 H8 O N 146.06004 64.6 7.87 146.06007 0.205 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0032371 146.06341 7.602852565 0.567147435 8.17 22 318 N-Acetyl-D-penicillamine [M+H-CH2O2]+ C6 H12 O N S 146.06341 8.17 146.06348 0.479 +M146T72 M146.0811T1.21 146.081126 146.0807244 146.081534 1.20581414 0.764428195 1.732994434 no results found +M146T60 M146.1174T0.99 146.1174404 146.1065273 146.1177729 0.993861259 0.979072439 1.194058093 no results found +M146T424 M146.1175T7.06 146.1174625 146.1167751 146.1179718 7.061041894 6.651068977 7.194597361 no results found +M147T46 M147.1127T0.77 147.1127462 147.1125023 147.1208486 0.767426044 0.76066411 0.997302725 0.0000638 147.11281 0.767426044 0.302573956 1.07 5 23 Lysine C6H14N2O2 C6H15N2O2 147.11281 30.6 1.07 147.11275 -0.408 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0000867 148.06044 0.914191863 0.275808137 1.19 3 128 D-Glutamate C5H9NO4 C5H10NO4 148.06044 100 1.19 148.06051 0.473 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0000867 148.06044 0.914191863 0.505808137 1.42 37 955 N-Acetyl-DL-serine C5H9NO4 C5H10NO4 148.06044 100 1.42 148.06045 0.068 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.215808137 1.13 15 222 L-Glutamic acid C5H9NO4 C5H10NO4 148.06048 100 1.13 148.06035 -0.878 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.265808137 1.18 19 270 N-Methyl-D-aspartic acid (NMDA) C5H9NO4 C5H10NO4 148.06048 1.18 148.06035 -0.878 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.355808137 1.27 26 734 O-Acetyl-L-serine C5H9NO4 C5H10NO4 148.06048 1.27 148.06052 0.27 +M148T71 M148.0968T1.19 148.0967789 148.0963982 148.0971259 1.186633969 0.880643261 1.859759639 no results found +M149T379 M149.0596T6.31 149.0596317 149.0589226 149.0601285 6.309661339 5.680489194 6.583060824 no results found +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.003298 150.054955 1.206570835 0.113429165 1.32 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 1.32 150.05498 0.167 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.003298 150.054955 1.206570835 0.143429165 1.35 44 1130 4-Carboxyphenylglycine [M+H-CH2O2]+ C8 H8 O2 N 150.054955 46.98 1.35 150.05492 -0.233 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.000077 150.05833 1.206570835 0.473429165 1.68 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.000077 150.05833 1.206570835 0.603429165 1.81 45 1095 S-ethyl-L-cysteine C5H11NO2S C5H12NO2S 150.05833 23.61 1.81 150.05835 0.133 +M151T43 M151.0352T0.72 151.0351545 151.0348849 151.0354502 0.723329081 0.554651754 0.736836321 0.0038455 151.039 0.723329081 0.516670919 1.24 40 1029 4-Hydroxy-D-phenylglycine [M+H-NH3]+ C8 H7 O3 151.039 100 1.24 151.03899 -0.066 +M151T43 M151.0352T0.72 151.0351545 151.0348849 151.0354502 0.723329081 0.554651754 0.736836321 0.0038455 151.039 0.723329081 0.516670919 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3O]+ C8 H7 O3 151.039 100 1.24 151.03896 -0.265 +M152T634 M152.0164T10.57 152.0164196 152.0160819 152.0168474 10.56871511 10.54876091 10.58443372 no results found +M152T43_2 M152.0366T0.72_2 152.0366063 152.0363008 152.0368814 0.724614761 0.710217846 0.732966539 no results found +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001276 152.0706 1.288550935 0.361449065 1.65 40 982 2-Phenylglycine C8H9NO2 C8H10NO2 152.0706 100 1.65 152.07057 -0.197 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001326 152.070605 1.288550935 0.131449065 1.42 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 43.22 1.42 152.07068 0.493 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001376 152.07061 1.288550935 0.421449065 1.71 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 32.12 1.71 152.07066 0.329 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001376 152.07061 1.288550935 1.301449065 2.59 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 30.02 2.59 152.07066 0.329 +M153T43 M153.0328T0.72 153.032828 153.0325463 153.0404578 0.723991312 0.711651606 1.206570835 no results found +M153T72 M153.0658T1.2 153.0657637 153.0654158 153.0663833 1.202202546 1.000561811 1.62302212 no results found +M154T43 M154.0354T0.72 154.0353778 154.0348644 154.0360303 0.722405568 0.710664647 0.738024753 no results found +M155T47 M155.0791T0.79 155.0790662 155.0787006 155.0793869 0.790426082 0.78104521 0.80199492 no results found +M156T50 M156.0767T0.83 156.0767489 156.0763355 156.0771285 0.833807556 0.807996004 1.354815303 0.0000011 156.07675 0.833807556 0.266192444 1.1 5 22 Histidine C6H9N3O2 C6 H10 O2 N3 156.07675 100 1.1 156.07672 -0.192 +M157T596 M156.5595T9.93 156.559462 156.5589456 156.5601545 9.933603758 9.828796145 9.949056375 no results found +M157T710 M157.0697T11.84 157.069715 157.0692639 157.0701911 11.83773123 11.81563038 11.98448219 no results found +M158T459 M158.1175T7.66 158.1174918 158.1170536 158.1179889 7.657129716 7.625183769 7.673060144 no results found +M158T71 M158.1175T1.19 158.1175183 158.1171215 158.1180476 1.186780632 1.051163084 1.319658097 no results found +M159T55 M159.0764T0.92 159.0763615 159.07602 159.0768037 0.915895913 0.906087014 0.931570936 0.0000575 159.076419 0.915895913 0.294104087 1.21 8 91 L-Citrulline [M+H-NH3]+ C6 H11 O3 N2 159.076419 55.46 1.21 159.07642 0.006 +M159T456 M159.0916T7.6 159.0916138 159.0906173 159.0922169 7.598377645 7.374203945 7.659595904 0.0000612 159.091675 7.598377645 0.108377645 7.49 20 289 DL-Tryptophan [M+H-CH2O2]+ C10 H11 N2 159.091675 3.32 7.49 159.09164 -0.22 +M159T456 M159.0916T7.6 159.0916138 159.0906173 159.0922169 7.598377645 7.374203945 7.659595904 0.0000612 159.091675 7.598377645 1.881622355 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C3H4O3]+ C10 H11 N2 159.091675 33.7 9.48 159.09166 -0.094 +M160T503 M160.1331T8.39 160.1331224 160.1323298 160.1336578 8.385891589 8.039123605 8.407893301 no results found +M161T49_2 M161.1285T0.82_2 161.1284626 161.1279226 161.1366746 0.820765319 0.798674032 1.189098831 no results found +M163T55_1 M163.06T0.91_1 163.0600211 163.0594684 163.0603499 0.911697787 0.897378747 1.20252125 no results found +M163T498 M163.0991T8.3 163.0991004 163.0986958 163.0994464 8.303418289 8.283995485 8.323739141 no results found +M164T634 M163.5673T10.57 163.56732 163.5665093 163.5679854 10.57001024 10.53687583 10.67832978 no results found +M165T151 M165.0546T2.51 165.0545553 165.0540919 165.0549511 2.509510133 2.289197092 2.610901944 0.0000657 165.054621 2.509510133 0.259510133 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +M165T151 M165.0546T2.51 165.0545553 165.0540919 165.0549511 2.509510133 2.289197092 2.610901944 0.0000657 165.054621 2.509510133 1.289510133 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +M165T43 M165.0509T0.72 165.0508832 165.0505868 165.0512795 0.720107719 0.711058858 0.732868594 0.0037378 165.054621 0.720107719 1.529892281 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +M165T43 M165.0509T0.72 165.0508832 165.0505868 165.0512795 0.720107719 0.711058858 0.732868594 0.0037378 165.054621 0.720107719 0.499892281 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +M166T596 M165.5648T9.93 165.5648269 165.5644187 165.5658292 9.934833173 9.840607911 9.94948171 no results found +M166T710 M166.075T11.84 166.0750172 166.0746195 166.0755253 11.83957014 11.82752283 11.85556481 no results found +M166T379 M166.0862T6.31 166.0861795 166.0854568 166.0866783 6.309715317 5.751584427 6.583060824 0.0000805 166.08626 6.309715317 0.170284683 6.48 8 27 Phenylalanine C9H11NO2 C9H12NO2 166.08626 95.63 6.48 166.08611 -0.903 +M166T188 M166.0862T3.13 166.0861863 166.0857806 166.0864734 3.134205867 2.518760848 3.646635561 0.0000687 166.086255 3.134205867 1.774205867 1.36 13 165 Epinephrine (Adrenaline) [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.36 166.08624 -0.09 +M166T188 M166.0862T3.13 166.0861863 166.0857806 166.0864734 3.134205867 2.518760848 3.646635561 0.0000687 166.086255 3.134205867 1.784205867 1.35 14 190 DL-normetanephrine [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.35 166.08618 -0.452 +M167T379 M167.0895T6.31 167.0895285 167.0887913 167.0900711 6.309813729 5.751584427 6.583060824 no results found +M167T188 M167.0895T3.13 167.0895316 167.0892182 167.0899413 3.126810602 2.567454841 3.712332349 no results found +M168T379 M168.0917T6.31 168.0916751 168.0911114 168.092465 6.310090531 6.286261082 6.583060824 no results found +M169T72 M169.0356T1.21 169.0355714 169.0351863 169.0358893 1.205164082 1.180526764 1.769898244 0.0000086 169.03558 1.205164082 0.634835918 1.84 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 +M169T72 M169.0356T1.21 169.0355714 169.0351863 169.0358893 1.205164082 1.180526764 1.769898244 0.0000086 169.03558 1.205164082 1.874835918 3.08 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 +M169T471 M169.0858T7.85 169.08585 169.0848387 169.0863374 7.854381419 7.716046831 8.226970133 no results found +M170T715 M169.5492T11.92 169.54917 169.5486451 169.5497383 11.92340211 11.8960575 11.93701814 no results found +M170T710 M169.5943T11.84 169.5942874 169.5930214 169.5947332 11.83631424 11.81092007 11.85504459 no results found +M170T43 M170.0661T0.72 170.066114 170.0608795 170.0666828 0.723329081 0.708675278 0.881674764 no results found +M171T73_2 M171.0628T1.22_2 171.0628167 171.0623494 171.0632306 1.22070797 1.205410335 1.255599033 no results found +M171T596 M171.1015T9.94 171.1015108 171.1007415 171.1019391 9.936075582 9.919610796 9.949488682 0.0000602 171.101571 9.936075582 0.116075582 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +M171T634 M171.1015T10.57 171.1015427 171.1010306 171.1022172 10.57391364 10.53889989 10.76277451 0.0000283 171.101571 10.57391364 0.75391364 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +M171T710 M171.1016T11.84 171.1015631 171.1010645 171.1022164 11.8354332 11.81092007 11.98767643 0.0000369 171.1016 11.8354332 0.8145668 12.65 30 1030 Dimethyl suberate [M+H-CH4O]+ C9 H15 O3 171.1016 46.98 12.65 171.10152 -0.468 +M173T502 M172.5494T8.37 172.5494435 172.5489804 172.5501081 8.371800059 8.355647039 8.391985668 no results found +M173T634 M172.5726T10.57 172.572631 172.5722062 172.5730849 10.56810934 10.53889989 10.68160065 no results found +M176T417 M176.0739T6.95 176.073882 176.0731841 176.0744002 6.954484104 6.493040398 7.107767343 0.003272 176.07061 6.954484104 1.805515896 8.76 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 +M176T55 M176.1029T0.92 176.1029333 176.1026148 176.1032363 0.915556599 0.903662245 1.147092646 0.0000367 176.10297 0.915556599 0.294443401 1.21 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 +M177T48 M177.061T0.79 177.0609941 177.0605752 177.0613593 0.792380461 0.780214408 0.800736837 0.0008359 177.06183 0.792380461 0.427619539 1.22 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 +M178T710_1 M177.583T11.84_1 177.5829873 177.5818896 177.5837433 11.83938604 11.81100914 12.04914326 no results found +M178T50 M178.0587T0.83 178.0587028 178.0532376 178.0591677 0.832427223 0.800266064 1.178573693 no results found +M178T710_2 M178.0847T11.84_2 178.0846791 178.0842798 178.0852014 11.83638732 11.81388154 11.8514368 no results found +M180T504 M180.0655T8.4 180.0654749 180.0646085 180.0660086 8.398456942 8.385293845 8.423790902 0.0000451 180.06552 8.398456942 0.058456942 8.34 2 117 Hippuric acid C9H9NO3 C9H10NO3 180.06552 1.66 8.34 180.06551 -0.056 +M180T504 M180.0655T8.4 180.0654749 180.0646085 180.0660086 8.398456942 8.385293845 8.423790902 0.0000451 180.06552 8.398456942 1.388456942 7.01 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 +M181T715_1 M181.0572T11.92_1 181.0571779 181.0566902 181.0575774 11.92338422 11.8950964 11.93775091 no results found +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000334 181.072 6.637720377 0.802279623 7.44 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000434 181.07201 6.637720377 0.822279623 7.46 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000434 181.07201 6.637720377 0.392279623 7.03 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 +M181T715_2 M181.086T11.92_2 181.0859792 181.0851084 181.0864844 11.92017026 11.89658915 11.93770989 0.0000592 181.08592 11.92017026 0.51017026 11.41 63 783 4-Phenoxybutyric acid C10H11O3 C10H12O3 181.08592 8.21 11.41 181.0858 -0.663 +M182T502 M181.5549T8.37 181.5548555 181.554346 181.5555317 8.369582987 8.355650813 8.383898946 no results found +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 0.256941601 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 0.863058399 3.37 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 3.37 182.08139 1.208 +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 1.286941601 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +M182T72 M182.0811T1.2 182.0811264 182.0807803 182.08146 1.199428583 1.181976652 1.432873542 0.0000436 182.08117 1.199428583 1.050571417 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +M182T72 M182.0811T1.2 182.0811264 182.0807803 182.08146 1.199428583 1.181976652 1.432873542 0.0000436 182.08117 1.199428583 0.020571417 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +M182T451 M182.0751T7.51 182.0751414 182.0746599 182.081472 7.514793829 7.029409277 7.53251232 no results found +M183T151 M183.0845T2.51 183.084467 183.0840759 183.0848981 2.508738093 2.374599273 2.604629849 0.001853 183.08632 2.508738093 1.318738093 1.19 41 978 D-Mannitol C6H14O6 C6H15O6 183.08632 100 1.19 183.08643 0.601 +M183T151 M183.0845T2.51 183.084467 183.0840759 183.0848981 2.508738093 2.374599273 2.604629849 0.001853 183.08632 2.508738093 1.298738093 1.21 69 1187 Dulcitol C6H16O6 C6H15O6 183.08632 52.02 1.21 183.08638 0.328 +M185T412 M185.1284T6.86 185.1284409 185.1279166 185.1289802 6.861022288 6.7837921 6.929036009 no results found +M185T433 M185.1284T7.22 185.1284419 185.1279828 185.1290032 7.216218752 7.203371597 7.231717686 no results found +M186T58 M185.5405T0.97 185.5404908 185.5400347 185.5409493 0.965899549 0.948184199 1.125752993 no results found +M187T710_2 M186.5883T11.84_2 186.5883077 186.5877014 186.5889521 11.83876704 11.81092007 12.0500737 no results found +M187T60 M187.0577T1 187.0576896 187.0573715 187.0580879 1.004004374 0.994801519 1.249566934 no results found +M187T710_3 M187.0893T11.84_3 187.0893373 187.0885831 187.0898143 11.83922472 11.81100914 11.85857004 no results found +M187T471 M187.0964T7.85 187.096422 187.0957091 187.0969339 7.853601174 7.498093887 7.880925951 no results found +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 1.914545398 9.51 16 221 Indolelactic acid [M+H-H2O]+ C11 H10 O2 N 188.070605 19.5 9.51 188.07085 1.303 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 0.105454602 7.49 20 289 DL-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.070605 100 7.49 188.07054 -0.346 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 1.884545398 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+ C11 H10 O2 N 188.070605 39.39 9.48 188.07062 0.08 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000119 188.07061 7.595454602 0.225454602 7.37 22 292 L-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.07061 100 7.37 188.07048 -0.691 +M189T456 M189.0739T7.6 189.0739427 189.0731092 189.0806254 7.595930829 7.332010127 7.835231025 no results found +M190T716 M190.0625T11.93 190.0624957 190.0620973 190.0631824 11.92560098 11.90138313 11.9404351 no results found +M190T456 M190.0764T7.6 190.0763901 190.0758344 190.0769725 7.599197591 7.471109206 7.613926529 no results found +M191T47 M191.0767T0.79 191.0766599 191.0764737 191.0770756 0.789192217 0.781918712 0.802044897 no results found +M192T69 M192.0325T1.15 192.0324573 192.0245093 192.0329338 1.152326884 0.923575017 1.233472687 no results found +M192T369 M192.0655T6.15 192.0655266 192.0647428 192.066074 6.146406935 5.998670202 6.168672163 0.0000066 192.06552 6.146406935 0.063593065 6.21 4 50 L-Kynurenine [M+H-NH3]+ C10 H10 O3 N 192.06552 28.91 6.21 192.06544 -0.417 +M192T369 M192.0655T6.15 192.0655266 192.0647428 192.066074 6.146406935 5.998670202 6.168672163 0.0033734 192.0689 6.146406935 1.573593065 7.72 36 904 N-Acetyl-L-methionine C7H13NO3S C7H14NO3S 192.0689 100 7.72 192.06901 0.573 +M195T489 M195.0876T8.15 195.0876292 195.0869296 195.0882398 8.151226195 8.136786078 9.692524136 0.0000308 195.08766 8.151226195 0.111226195 8.04 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 +M196T489 M196.0907T8.15 196.0907026 196.0902372 196.0912521 8.149724338 8.137153038 8.183282916 no results found +M197T482 M197.1284T8.03 197.1283941 197.1274945 197.1290684 8.028923294 7.59897382 8.066768712 0.0000559 197.12845 8.028923294 0.841076706 8.87 27 472 d-Desthiobiotin [M+H-H2O]+ C10 H17 O2 N2 197.12845 60.91 8.87 197.12856 0.558 +M199T44 M198.94T0.73 198.9400063 198.9394157 198.940447 0.72633491 0.711741883 0.734370795 no results found +M200T817 M200.1064T13.62 200.1063512 200.10597 200.1067641 13.62390395 13.59991371 13.64199255 no results found +M201T549 M201.1121T9.14 201.1121094 201.1114116 201.1126187 9.143640822 8.982480102 9.418716807 no results found +M202T504 M202.0475T8.4 202.0474676 202.0466041 202.04812 8.398894619 8.386507146 8.410806302 no results found +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000123 203.052609 0.911794796 0.248205204 1.16 9 76 Myo-inositol [M+Na]+ C6 H12 O6 Na 203.052609 100 1.16 203.05275 0.694 +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000133 203.05261 0.911794796 0.278205204 1.19 2 112 D-Mannose [M+Na]+ C6H12O6Na 203.05261 1.19 203.0529 1.428 +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000133 203.05261 0.911794796 0.278205204 1.19 67 1180 L-(-)-Sorbose C6 H12 O6 Na 203.05261 1.19 203.05276 0.739 +M203T71 M203.139T1.19 203.1390428 203.1386452 203.1431447 1.186991272 0.711895628 1.319658097 no results found +M204T55 M204.0561T0.91 204.0560753 204.0555829 204.0629374 0.913070427 0.897378747 1.212331828 no results found +M204T537 M204.123T8.94 204.1230343 204.1225168 204.1234735 8.944051345 8.93126158 8.955889728 no results found +M205T55 M205.0573T0.91 205.0573067 205.0567173 205.0675846 0.912123103 0.89801612 0.935446973 no results found +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000308 205.097154 7.594669902 1.885330098 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O]+ C11 H13 O2 N2 205.097154 7.1 9.48 205.09711 -0.215 +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000368 205.09716 7.594669902 0.104669902 7.49 20 289 DL-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 52.79 7.49 205.09709 -0.341 +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000368 205.09716 7.594669902 0.224669902 7.37 22 292 L-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 78.24 7.37 205.0973 0.683 +M205T471 M205.1068T7.86 205.1068236 205.0986372 205.1072805 7.857512885 7.784790687 7.897885499 no results found +M206T456 M206.1004T7.6 206.1003913 206.0994164 206.1009281 7.595373139 7.316743694 7.659595904 no results found +M207T456 M207.1028T7.6 207.1027787 207.1016952 207.1034719 7.597849351 7.322996342 7.659595904 no results found +M207T413 M207.1104T6.88 207.1104362 207.1098283 207.1110412 6.880479167 6.789543965 7.227351943 no results found +M209T369 M209.0921T6.15 209.0920641 209.091224 209.0927345 6.145819738 5.644930024 6.477444283 0.0000059 209.09207 6.145819738 0.064180262 6.21 4 50 L-Kynurenine C10H12N2O3 C10H13N2O3 209.09207 100 6.21 209.09215 0.383 +M209T201 M209.0921T3.35 209.092072 209.0916974 209.092438 3.348720488 2.942752664 3.851361464 no results found +M209T817 M209.112T13.62 209.1119586 209.1106734 209.1178234 13.62447662 13.31328039 13.64670189 no results found +M210T496 M210.0437T8.27 210.0437419 210.0431043 210.0444213 8.265283968 8.246416221 8.283535983 no results found +M211T596 M211.0941T9.94 211.0941237 211.0936764 211.0947174 9.938418217 9.919610796 9.952024435 no results found +M211T496 M211.094T8.27 211.0940195 211.0932913 211.0947858 8.265606318 8.257202507 8.296435032 no results found +M211T531 M211.1441T8.85 211.1440774 211.143484 211.1447185 8.8450946 8.354968917 9.061368755 no results found +M214T61 M214.0513T1.02 214.0512904 214.0507364 214.0517055 1.016854663 0.979650215 1.165060633 no results found +M215T496 M215.0226T8.26 215.0225923 215.0220093 215.0234428 8.264673347 8.25043087 8.288579293 no results found +M215T596 M215.1278T9.93 215.1277512 215.1267722 215.1285585 9.930360123 9.825681097 10.12137965 no results found +M217T71 M217.1546T1.19 217.1546162 217.1542074 217.1549823 1.185592943 1.179021662 1.285172097 no results found +M219T565 M219.1227T9.41 219.1227016 219.1219699 219.1233518 9.413312838 8.978564085 9.460841042 no results found +M221T817 M220.6196T13.62 220.619614 220.6191094 220.6202673 13.62295582 13.59248015 13.64199255 no results found +M223T715 M223.0965T11.92 223.0964795 223.0936701 223.0971186 11.91913493 11.67492501 12.11580312 no results found +M223T56 M223.0925T0.93 223.0924754 223.0920516 223.0928961 0.932529144 0.918453109 0.954799385 no results found +M223T450 M223.1078T7.49 223.1078228 223.1069442 223.1085338 7.492448761 7.1350241 7.509849879 no results found +M225T43 M224.9902T0.72 224.9902413 224.9897098 224.9907564 0.720578903 0.71096315 0.734936204 no results found +M226T43 M225.987T0.72 225.9869922 225.9863763 225.9876388 0.719576896 0.711058858 0.733190903 no results found +M227T49 M226.9514T0.82 226.9514393 226.9511208 226.951749 0.816910622 0.80750798 0.830211765 no results found +M227T456 M227.0792T7.6 227.0791612 227.0785121 227.0800785 7.597660581 7.322996342 7.642503502 no results found +M227T471 M227.089T7.85 227.0890208 227.0879782 227.0896246 7.854254011 7.716046831 7.897885499 0.0041458 227.084875 7.854254011 0.595745989 8.45 7 62 Biotin frag [M+H-H2O]+ C10 H15 O2 N2 S 227.084875 78.9 8.45 227.08492 0.198 +M227T519 M227.1279T8.66 227.1278956 227.1267647 227.1286414 8.655642092 8.537315602 8.768086538 no results found +M228T49 M227.9549T0.82 227.9548982 227.954555 227.955342 0.817452485 0.80750798 0.830211765 no results found +M229T49 M228.9558T0.82 228.9558107 228.9552927 228.9562173 0.81737441 0.809028583 0.830211765 no results found +M229T634 M229.1435T10.57 229.143543 229.1424776 229.1443105 10.56967937 10.54060592 10.67910412 0.000113 229.14343 10.56967937 1.03032063 11.6 67 1190 9,12-dioxo-dodecanoic acid C12H22O4 C12H21O4 229.14343 5.72 11.6 229.14334 -0.393 +M229T72 M229.1547T1.2 229.1546815 229.1541675 229.1553425 1.195992463 1.181323491 1.529779582 no results found +M230T817 M229.6061T13.62 229.6060563 229.6048736 229.6066897 13.62198435 13.59457994 13.63967067 no results found +M230T64 M230.0958T1.07 230.0957983 230.0953322 230.0962932 1.072214273 1.052201214 1.148162211 0.0000183 230.09578 1.072214273 0.277785727 1.35 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 +M230T634 M230.147T10.57 230.1469692 230.1458249 230.1477363 10.56921826 10.54258456 10.67910412 no results found +M231T430 M231.1704T7.16 231.1703618 231.1691237 231.1710978 7.159629658 6.985881402 7.246550193 no results found +M231T395 M231.1704T6.58 231.1703749 231.1697104 231.1710796 6.583363533 6.431110359 6.673744084 no results found +M232T431 M232.1544T7.19 232.1543841 232.1533646 232.154949 7.185206557 6.668637434 7.213105609 0.0000441 232.15434 7.185206557 0.155206557 7.03 44 1134 (R)-Butyryl carnitine C11H21NO4 C11H22NO4 232.15434 7.03 232.15438 0.172 +M233T596 M233.1384T9.93 233.138379 233.1372476 233.1389362 9.93214905 9.915666143 10.10294024 no results found +M240T44 M239.9666T0.73 239.9665925 239.9661406 239.9670202 0.726792291 0.711577668 0.733190903 no results found +M241T715 M241.107T11.92 241.107019 241.1063313 241.1074452 11.92177021 11.8950964 11.9391733 no results found +M243T50 M242.9254T0.83 242.9254158 242.9250374 242.925716 0.825967792 0.807996004 0.832423873 no results found +M243T676 M243.1593T11.26 243.15927 243.158563 243.1599351 11.26445578 11.15491898 11.37382186 no results found +M245T48 M245.0485T0.79 245.0484622 245.048001 245.0492581 0.792712326 0.783146593 0.80199492 no results found +M245T519 M245.1384T8.66 245.1383727 245.1368828 245.1392971 8.656428135 8.635368454 8.971151048 no results found +M245T503 M245.1861T8.38 245.18605 245.1853724 245.1865757 8.377813767 8.198810398 8.396869865 no results found +M246T489 M246.1701T8.15 246.1700739 246.1690237 246.1707065 8.15356156 7.968367558 8.299047516 no results found +M247T370 M247.1288T6.16 247.1288408 247.1280325 247.1296416 6.162440888 6.139792818 6.183623318 no results found +M247T482 M247.1442T8.04 247.1441714 247.1431981 247.1447777 8.039452123 8.025389641 8.083584254 no results found +M247T634 M247.154T10.57 247.1540459 247.1534962 247.1547682 10.56797232 10.53889989 10.67910412 no results found +M248T482 M248.1475T8.04 248.1474679 248.146765 248.1481152 8.039577553 8.025389641 8.083584254 no results found +M248T634 M248.1575T10.57 248.157459 248.1569904 248.1678713 10.56987805 10.54258456 10.90163286 no results found +M250T804 M250.1147T13.41 250.114671 250.1140253 250.1190472 13.40583886 13.14705715 13.42770145 no results found +M251T800 M251.1278T13.34 251.1277934 251.125503 251.1285213 13.33849926 13.03654668 13.67444232 no results found +M253T76 M253.1183T1.27 253.1183345 253.1178409 253.1189651 1.268729893 1.217141325 1.464564518 no results found +M253T357 M253.1183T5.95 253.118343 253.1176981 253.1190489 5.950357116 5.818139402 5.976187696 0.000053 253.11829 5.950357116 0.199642884 6.15 33 1037 Ala-Tyr (alanyltyrosine) C12H16N2O4 C12H17N2O4 253.11829 6.15 253.11848 0.751 +M253T357 M253.1183T5.95 253.118343 253.1176981 253.1190489 5.950357116 5.818139402 5.976187696 0.000053 253.11829 5.950357116 0.240357116 5.71 39 1042 Tyr-Ala (tyrosylalanine) C12H16N2O4 C12H17N2O4 253.11829 100 5.71 253.11848 0.751 +M254T830 M253.6314T13.83 253.6314212 253.6306805 253.6319338 13.83354225 13.79961708 13.85212814 no results found +M255T596 M255.1204T9.93 255.1204371 255.1192689 255.1209918 9.934107957 9.821688982 10.16911382 no results found +M255T591 M255.1593T9.85 255.1593133 255.1576998 255.1600211 9.847459155 9.708080986 9.860837769 no results found +M257T873 M256.6797T14.55 256.6796722 256.6790607 256.6806569 14.55140731 14.53528529 14.56480713 no results found +M257T830 M257.1223T13.83 257.1223032 257.1146965 257.1232996 13.8342176 13.78919452 14.04730341 no results found +M257T711 M257.1749T11.85 257.1749034 257.1737937 257.1755944 11.84627275 11.80581638 12.0504288 no results found +M258T44 M257.9774T0.73 257.9774387 257.976765 257.9781497 0.728688334 0.714301862 0.738991086 no results found +M258T499 M257.9808T8.32 257.9808396 257.9795156 257.9813556 8.320357105 8.305496105 8.360179935 no results found +M258T710 M258.1783T11.84 258.1782942 258.1773855 258.1790876 11.83811697 11.81092007 12.04446456 no results found +M259T877 M258.6238T14.62 258.6237672 258.6231541 258.6245601 14.61748591 14.58492157 14.63530342 no results found +M259T48 M259.0641T0.8 259.0641222 259.0637222 259.0646987 0.795246686 0.784623593 0.812182033 no results found +M260T930 M259.6315T15.49 259.6314711 259.6307491 259.6321818 15.49497313 15.4773694 15.50667739 no results found +M260T551 M260.1858T9.18 260.1857514 260.1852267 260.1865335 9.182483167 9.167867935 9.197796065 0.0001114 260.18564 9.182483167 0.452483167 8.73 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 +M261T870 M260.6393T14.49 260.6392641 260.6384305 260.6401064 14.49343182 14.45662981 14.50760074 no results found +M261T55 M261.0113T0.92 261.0112717 261.0108436 261.0117394 0.91577456 0.89823698 1.100104116 no results found +M261T671 M261.1698T11.18 261.1697835 261.1684237 261.1705851 11.18422425 11.15408538 11.37242802 no results found +M261T922 M261.1849T15.36 261.1849244 261.1840242 261.1855669 15.35867075 15.33749377 15.36995187 no results found +M262T55 M262.0147T0.92 262.0146853 262.0134668 262.0154334 0.91557175 0.893283667 1.220840903 no results found +M263T55 M263.0085T0.92 263.0085388 263.0078869 263.0090962 0.915811027 0.897334433 1.090194773 no results found +M263T505 M263.1392T8.41 263.1391628 263.1382631 263.1398802 8.412931261 8.397334203 8.435605903 no results found +M263T519 M263.1489T8.65 263.1489198 263.147817 263.1497455 8.652235396 8.633574045 8.766438274 no results found +M264T1038 M264.1112T17.29 264.1112259 264.1094518 264.1120401 17.29305319 17.28063544 17.3026095 no results found +M264T857 M264.1303T14.28 264.1302964 264.1296502 264.1309211 14.27999275 14.25323893 14.44454956 no results found +M264T634 M264.1806T10.56 264.1805971 264.1799 264.1812626 10.56386177 10.54245597 10.67832978 no results found +M265T502 M265.1184T8.37 265.1183972 265.1173437 265.1189233 8.371247764 8.358355808 8.384190547 0.0001272 265.11827 8.371247764 0.101247764 8.27 48 1122 Phenylacetyl-L-glutamine C13H16N2O4 C13H17N2O4 265.11827 8.27 265.11844 0.641 +M265T502 M265.1184T8.37 265.1183972 265.1173437 265.1189233 8.371247764 8.358355808 8.384190547 0.0000972 265.1183 8.371247764 0.788752236 9.16 30 413 Acetyl-N-formyl-5-methoxykynurenamine C13H15N2O4 C13H16N2O4 265.1183 89.71 9.16 265.11831 0.038 +M265T894 M265.1434T14.9 265.1434387 265.1426069 265.144053 14.90061261 14.86677432 14.91575487 no results found +M266T877 M266.1063T14.62 266.1062718 266.1046629 266.1070742 14.61575596 14.58312438 14.63557247 no results found +M266T502 M266.1217T8.37 266.1216754 266.1204476 266.122577 8.372857815 8.359243316 8.384190547 no results found +M267T853 M266.6393T14.22 266.6393058 266.6380597 266.6400795 14.22239241 14.01044095 14.5723827 no results found +M267T496 M267.0427T8.26 267.0427163 267.04093 267.043468 8.261354618 7.821578599 8.281375455 no results found +M267T854 M267.1411T14.23 267.1410689 267.1403243 267.1418258 14.22524976 14.20269139 14.38982291 no results found +M268T877 M267.6102T14.62 267.6101792 267.6086435 267.611024 14.61594485 14.58684168 14.63467245 no results found +M268T910_1 M267.6471T15.17_1 267.6471299 267.6456371 267.6477531 15.17063633 14.88886743 15.35791126 no results found +M268T910_2 M268.1488T15.17_2 268.1487804 268.1471911 268.1494159 15.17349179 14.89570122 15.18999735 no results found +M268T479 M268.1544T7.98 268.1544071 268.1536116 268.1548319 7.982056926 7.828834958 7.997423465 no results found +M268T1217 M268.2186T20.28 268.2185522 268.2164974 268.2195174 20.28028204 20.26165001 20.36770197 no results found +M269T930 M268.6179T15.49 268.6179297 268.6170222 268.6185344 15.49229465 15.47579345 15.50572121 no results found +M269T911 M268.6497T15.18 268.6497083 268.6487644 268.6506184 15.17836528 15.14747072 15.19625559 no results found +M269T347 M269.0881T5.78 269.0881395 269.0874635 269.0892344 5.780178151 5.604256673 6.194929943 0.0000795 269.08806 5.780178151 0.399821849 6.18 6 54 Inosine C10H12N4O5 C10H13N4O5 269.08806 7.95 6.18 269.08823 0.632 +M269T634 M269.1361T10.57 269.1360885 269.1348423 269.1368593 10.57006173 10.54258456 10.67688456 no results found +M269T800 M269.1384T13.34 269.1383565 269.1374295 269.1389855 13.33966478 13.30808632 13.35709086 no results found +M269T1088 M269.2263T18.14 269.2263472 269.224588 269.2269654 18.14124234 18.13198642 18.15160872 no results found +M270T1088 M270.2297T18.14 270.2297179 270.227825 270.2303412 18.14014698 18.12833961 18.15313015 no results found +M271T1065 M271.1191T17.74 271.1190704 271.1171577 271.1197908 17.74261783 17.72791856 17.75423857 no results found +M271T887 M271.1381T14.78 271.1380884 271.136847 271.138748 14.77688557 14.74150125 14.79487439 no results found +M272T887 M271.6398T14.78 271.6398063 271.639045 271.6405167 14.78062941 14.74837997 14.79487439 no results found +M272T880 M271.6584T14.67 271.6583506 271.6568169 271.6595848 14.67478182 14.63778011 14.69549376 no results found +M273T933 M272.6661T15.55 272.6660776 272.6654033 272.6670314 15.55086218 15.53390265 15.57067333 no results found +M273T591 M273.1698T9.85 273.1697706 273.1684945 273.1705991 9.845305508 9.698177533 9.862198151 no results found +M273T672 M273.1698T11.19 273.1697808 273.1685433 273.1704952 11.19281865 11.17195735 11.58426864 no results found +M274T853 M274.1217T14.22 274.1217243 274.1204143 274.1225425 14.22352329 14.18941964 14.40674758 no results found +M274T591 M274.1733T9.85 274.1733311 274.1726191 274.173876 9.84692026 9.835838424 9.861622811 no results found +M275T853 M274.6242T14.22 274.6241561 274.6234016 274.6252878 14.21903988 14.18941964 14.38677487 no results found +M275T895 M275.1297T14.92 275.1297346 275.1280787 275.13206 14.92207171 14.88403515 15.19851302 no results found +M275T711 M275.1854T11.85 275.1853531 275.1840404 275.1863732 11.84603221 11.80581638 12.04819679 no results found +M276T853 M275.6258T14.22 275.6258054 275.6242465 275.6267107 14.22283153 14.18941964 14.54661477 no results found +M276T854 M275.6449T14.23 275.6448973 275.6437801 275.6463946 14.22522466 14.08086527 14.55299087 no results found +M276T60 M276.1191T0.99 276.1190928 276.1180884 276.1196356 0.991669215 0.979650215 1.172261222 no results found +M276T710 M276.1888T11.83 276.188824 276.1883031 276.1895796 11.83364745 11.80966632 12.03329047 no results found +M277T911_1 M276.6336T15.18_1 276.6336166 276.6318114 276.6346123 15.17609651 14.9056223 15.19966432 no results found +M277T911_2 M276.6528T15.18_2 276.6528057 276.6514706 276.6535997 15.17670958 14.91466148 15.19621488 no results found +M277T55 M276.9852T0.91 276.9851713 276.9843019 276.9862108 0.91471068 0.897455653 0.93196364 no results found +M277T60 M277.1223T0.99 277.1222795 277.1216122 277.1229878 0.993612268 0.982041675 1.085472426 no results found +M277T911_3 M277.1545T15.18_3 277.1544605 277.1528611 277.155422 15.17735981 14.92331953 15.19621488 no results found +M277T710 M277.191T11.83 277.1910431 277.1904641 277.1915669 11.83408649 11.80966632 11.8514368 no results found +M279T840 M278.6394T14 278.6393603 278.6386873 278.6403397 14.00380132 13.9727867 14.17985402 no results found +M279T566 M279.0841T9.43 279.0841174 279.0835712 279.0848027 9.426351806 9.41879411 9.439641706 no results found +M279T530 M279.1704T8.83 279.170388 279.1695843 279.1712093 8.827042274 8.802258252 8.873235965 no results found +M280T880_1 M279.6473T14.67_1 279.6472627 279.6455712 279.6481104 14.67445158 14.44016997 15.06341576 no results found +M280T880_2 M280.149T14.67_2 280.1489773 280.1472757 280.1497627 14.67413827 14.45572574 14.87447775 no results found +M280T910 M280.1715T15.17 280.1715297 280.1700236 280.1725234 15.17402914 14.89995552 15.19514368 no results found +M281T881 M280.65T14.68 280.6500066 280.6487465 280.6509352 14.67817143 14.47609861 14.69549376 no results found +M281T933_1 M280.655T15.55_1 280.6549813 280.6531655 280.6557005 15.55312458 15.31059386 15.8495733 no results found +M281T459 M281.1133T7.65 281.1132737 281.1121945 281.1140027 7.647698023 7.086446265 7.861033503 0.0000737 281.1132 7.647698023 0.167698023 7.48 66 1160 Asp-Phe C13H16N2O5 C13H17N2O5 281.1132 100 7.48 281.11279 -1.458 +M281T933_2 M281.1567T15.55_2 281.156658 281.1551347 281.1577206 15.5532412 15.31811519 15.71759596 no results found +M282T881 M281.644T14.68 281.6440275 281.6433709 281.6447887 14.68346614 14.66799862 14.69513346 no results found +M282T999_1 M281.6627T16.66_1 281.6627059 281.6609354 281.6635145 16.65811708 16.37085287 16.6694636 no results found +M282T933 M281.6578T15.56 281.6577865 281.6569876 281.6586284 15.55644941 15.54596483 15.57180341 no results found +M282T999_2 M282.1644T16.66_2 282.1644129 282.1636455 282.1650391 16.65791419 16.6433706 16.67275689 no results found +M283T877 M282.6238T14.61 282.6238113 282.6223142 282.624734 14.61157208 14.58286928 14.62984091 no results found +M283T953 M282.6517T15.89 282.651664 282.6498621 282.6524412 15.88560321 15.87284695 15.90005056 no results found +M283T544 M283.0078T9.06 283.007772 283.0071072 283.0084229 9.058839883 9.045265219 9.068303473 no results found +M283T671 M283.1518T11.18 283.1518291 283.1502745 283.154574 11.18286902 10.89560989 11.37242802 no results found +M284T43 M284.0215T0.72 284.0215358 284.0205826 284.0225308 0.7195938 0.710664647 0.732560586 no results found +M284T895 M284.135T14.92 284.1350417 284.1332278 284.1360949 14.92195114 14.88210833 14.94149998 no results found +M285T544 M285.0057T9.06 285.0057091 285.0051701 285.0066557 9.058493385 9.045387435 9.07103023 no results found +M285T519 M285.131T8.66 285.1310073 285.1303215 285.1322774 8.655463135 8.633574045 8.769233759 no results found +M285T1114 M285.1345T18.57 285.1344976 285.1335214 285.1354481 18.56931831 18.55454293 18.69200774 no results found +M285T939 M285.1536T15.65 285.153562 285.1525042 285.1542084 15.65185833 15.6356601 15.84513921 no results found +M285T789 M285.2063T13.15 285.2062618 285.2054919 285.2069764 13.1509682 13.12102123 13.16695868 no results found +M286T910 M285.639T15.17 285.6390243 285.6380998 285.6398274 15.17474816 15.15494581 15.19621488 no results found +M286T911 M285.6583T15.18 285.6582717 285.6554649 285.659201 15.18427055 15.15337347 15.66120062 no results found +M286T880 M286.132T14.67 286.1320163 286.1303665 286.1332129 14.67365507 14.63778011 14.69286414 no results found +M286T814 M286.1439T13.57 286.1439117 286.1426854 286.1448622 13.56743909 13.52626547 14.35415391 no results found +M286T598 M286.2014T9.97 286.2014097 286.1999671 286.2022548 9.969997808 9.947615393 10.31439918 no results found +M286T1089 M286.2291T18.15 286.2290615 286.2281367 286.2300808 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15.53694445 15.7143196 no results found +M292T883_1 M291.6473T14.71_1 291.6472768 291.6453458 291.6483185 14.71242259 14.51883636 14.73000805 no results found +M292T1000 M291.6472T16.66 291.6472443 291.6454408 291.6482738 16.65951099 16.64437763 16.68295684 no results found +M292T883_2 M292.149T14.71_2 292.1489741 292.1482558 292.1498404 14.71390972 14.53949529 14.73000805 no results found +M293T911 M292.6551T15.18 292.6550892 292.6542991 292.6564107 15.17908195 14.98955091 15.30074216 no results found +M293T499 M292.9903T8.32 292.9903451 292.9895818 292.9913419 8.323506141 8.303755628 8.339816478 no results found +M293T838 M293.1513T13.97 293.1512545 293.1501867 293.1524897 13.97255898 13.82927474 13.9895899 no results found +M294T939 M294.1401T15.65 294.1400739 294.1392047 294.1409187 15.64995716 15.6356601 15.84566593 no results found +M294T710 M294.1591T11.84 294.1590618 294.1584605 294.1599023 11.83566907 11.81563038 11.85252687 no results found +M295T911 M294.6452T15.18 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results found +M302T655 M302.2327T10.91 302.2327421 302.2313125 302.2335936 10.91456154 10.89404369 11.0707608 no results found +M303T954 M302.6499T15.91 302.6499465 302.6489847 302.6509999 15.90568935 15.88877768 15.92133518 no results found +M303T635 M303.1121T10.58 303.1120981 303.1111455 303.1130225 10.5767268 10.55507276 10.68736162 no results found +M303T789 M303.2168T13.15 303.2167755 303.2161134 303.2176443 13.15031875 13.12102123 13.16695868 no results found +M304T879 M303.6473T14.66 303.6473499 303.6465069 303.6482166 14.65823749 14.50304348 14.67414443 no results found +M304T954 M304.1542T15.9 304.1541805 304.1525807 304.1552752 15.89968748 15.73586607 15.91416576 no results found +M304T456 M304.1659T7.6 304.1659011 304.1642887 304.1676913 7.596805856 7.442824593 7.613926529 no results found +M304T553 M304.212T9.22 304.2119702 304.2112561 304.2128407 9.222181392 9.202120962 9.336493996 no results found +M305T911_1 M304.6486T15.18_1 304.6485673 304.6471949 304.6494585 15.17741785 14.89570122 15.19785005 no results found +M305T899 M304.6548T14.99 304.6547812 304.653844 304.6556013 14.98717391 14.96539988 15.00162929 no results found +M305T43 M305.0256T0.72 305.0256175 305.0245852 305.0264423 0.720086084 0.70862225 0.738624367 no results found +M305T911_2 M305.1499T15.18_2 305.1499017 305.146604 305.1508693 15.17793682 14.89121947 15.19893224 no results found +M306T911 M306.1525T15.18 306.1524685 306.1511381 306.1532798 15.17821208 14.91580156 15.19641341 no results found +M307T944 M307.1668T15.73 307.1667511 307.1660353 307.1675119 15.72597063 15.67114838 15.74114874 no results found +M309T1000 M308.6603T16.66 308.6602559 308.6591967 308.6611608 16.66399283 16.64949528 16.67935337 no results found +M309T916 M309.1453T15.26 309.1453342 309.143829 309.1462762 15.25836065 15.2319477 15.42961812 no results found +M310T1000_1 M309.6596T16.66_1 309.6595898 309.6577744 309.6608835 16.65954063 16.37329152 16.67274699 no results found +M310T1000_2 M310.1615T16.66_2 310.1615467 310.1598534 310.1625152 16.66003179 16.64398677 16.68310076 no results found +M310T636 M310.2015T10.61 310.2014521 310.2007052 310.2021733 10.60671249 10.2167035 10.63066709 no results found +M311T500 M311.0013T8.33 311.0012613 311.0002855 311.0022314 8.327025362 8.311402339 8.342827101 no results found +M311T999 M311.1624T16.66 311.1623539 311.1604192 311.1632014 16.65720457 16.36138627 16.89310903 no results found +M311T750 M311.1831T12.49 311.1830777 311.1823999 311.1838448 12.49287616 12.46845882 12.50996831 no results found +M311T637 M311.2048T10.61 311.2048371 311.2041034 311.2055614 10.60847798 10.34642738 10.63316312 no results found +M311T1067 M311.3057T17.79 311.3056615 311.3048786 311.3066721 17.79054843 17.7800369 17.80065629 no results found +M312T1000_1 M311.6639T16.66_1 311.6638503 311.66194 311.6649902 16.65959278 16.36231349 16.67269649 no results found +M312T506_1 M311.8863T8.43_1 311.8862955 311.8855718 311.8870998 8.43174149 8.415464236 8.639175353 no results found +M312T506_2 M312.1371T8.43_2 312.1370629 312.1356725 312.1381771 8.430678637 8.415423556 8.468467487 no results found +M312T1000_2 M312.1606T16.66_2 312.160631 312.1587622 312.1614692 16.65978263 16.36537551 16.6722053 no results found +M312T657 M312.217T10.95 312.2170433 312.2162933 312.2183135 10.95406883 10.31432296 10.98201919 no results found +M313T879 M312.6337T14.65 312.633739 312.6329859 312.6347293 14.65298176 14.62223031 14.67410165 no results found +M313T1000_1 M312.6618T16.66_1 312.6617996 312.6595236 312.6626254 16.65997 16.36514171 16.67428361 no results found +M313T48 M313.036T0.8 313.0360054 313.0355 313.0365359 0.796772373 0.785795213 0.807337103 no results found +M313T710 M313.1406T11.83 313.1406146 313.1398951 313.1413404 11.8344811 11.81092007 11.85347204 no results found +M313T546 M313.1547T9.09 313.1546856 313.1540526 313.1555257 9.092773668 9.077560647 9.323730366 no results found +M313T1000_2 M313.1603T16.66_2 313.160314 313.1586892 313.1615306 16.66038837 16.3150024 16.67993647 no results found +M313T591 M313.1623T9.85 313.1623179 313.1609196 313.1630204 9.845924049 9.699755084 9.862198151 no results found +M314T545 M314.1581T9.09 314.1580502 314.1575027 314.1588822 9.089704604 9.077560647 9.124741246 no results found +M314T969 M314.1747T16.16 314.1746585 314.1727813 314.175661 16.15761514 16.13917307 16.19691709 no results found +M314T682 M314.2328T11.37 314.2328094 314.2311707 314.2335891 11.37238951 11.20478169 11.58433683 no results found +M315T970 M314.6763T16.16 314.6763336 314.6742185 314.6773824 16.16002197 16.14026026 16.19695541 no results found +M315T746 M315.2168T12.43 315.2168231 315.2151949 315.2176059 12.43112738 12.36067956 12.60153175 no results found +M315T682 M315.2361T11.37 315.2360746 315.235053 315.2369335 11.36930811 11.2307095 11.54699248 0.0042146 315.23186 11.36930811 1.43069189 12.8 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-2(H2O)]+ C21 H31 O2 315.23186 100 12.8 315.23166 -0.634 +M316T943 M316.1531T15.72 316.1530605 316.1517303 316.1540796 15.72295812 15.67564006 15.74923589 no results found +M316T710 M316.2484T11.84 316.2483931 316.2470578 316.2491975 11.83894952 11.82207768 11.90676905 0.0001531 316.24824 11.83894952 0.61894952 11.22 49 1056 Decanoylcarnitine C17H33NO4 C17H34NO4 316.24824 11.22 316.24774 -1.581 +M316T834 M316.3212T13.9 316.3211933 316.3200576 316.3221884 13.89694482 13.74052929 13.94944402 no results found +M317T911 M317.1815T15.18 317.1815217 317.1805196 317.1823059 15.18136946 15.16645931 15.19641341 no results found +M317T807 M317.1961T13.44 317.1960662 317.1950145 317.1968595 13.44365238 13.41013429 13.45948672 no results found +M317T496 M317.2072T8.27 317.2072178 317.2054975 317.2079258 8.267897918 8.181952711 8.283751544 no results found +M317T829 M317.2324T13.81 317.2324144 317.2314058 317.2331243 13.81282396 13.78476995 13.83491623 no results found +M317T710 M317.2518T11.84 317.2517592 317.2509165 317.2526528 11.83809913 11.82207768 11.85834015 no results found +M318T634 M318.0766T10.57 318.0766313 318.0752034 318.077679 10.57186004 10.54444759 10.67902832 no results found +M318T72 M318.1199T1.2 318.1198552 318.1153688 318.1211475 1.199019702 0.971587374 1.226849759 no results found +M319T1000 M318.6652T16.66 318.6651579 318.6631635 318.66643 16.66192623 16.64620059 16.67667687 no results found +M319T55 M318.97T0.92 318.9699564 318.9691288 318.9710193 0.918583431 0.883785386 1.086570141 no results found +M320T1000 M320.168T16.66 320.1680163 320.1659749 320.1689233 16.66222716 16.65111219 16.67374602 no results found +M321T1000_1 M320.6695T16.66_1 320.6694851 320.6674404 320.6703165 16.66265027 16.6522247 16.67376389 no results found +M321T55 M320.9671T0.92 320.967093 320.9661877 320.9677258 0.916262868 0.881887609 1.106380432 no results found +M322T969 M321.6579T16.16 321.657851 321.6560943 321.6588334 16.15792098 16.13784096 16.2024167 no results found +M322T1000_1 M321.6673T16.66_1 321.6673244 321.6653637 321.6682844 16.66306602 16.64807159 16.68059259 no results found +M322T970 M322.1598T16.16 322.1597565 322.158266 322.1610713 16.16088715 16.14210585 16.34796471 no results found +M323T57 M323.0026T0.95 323.0025784 323.0012697 323.0037878 0.94945797 0.931222802 1.150276525 no results found +M323T970 M323.161T16.16 323.1610139 323.1591261 323.161688 16.1598802 16.11909345 16.36629872 no results found +M324T970_1 M323.6627T16.16_1 323.6626827 323.660799 323.6633872 16.16100788 16.1383273 16.36583877 no results found +M324T970_2 M324.1595T16.16_2 324.1594694 324.1575255 324.160264 16.16034495 16.14310863 16.35339998 no results found +M325T970_1 M324.6606T16.16_1 324.6605864 324.6586816 324.6616855 16.16267487 16.13911925 16.3375099 no results found +M325T55 M325.113T0.91 325.1130269 325.1125453 325.1136344 0.911480351 0.897378747 0.920736478 no results found +M325T970_2 M325.1593T16.17_2 325.1592974 325.1582663 325.1608307 16.16537503 16.14210585 16.20170428 no results found +M325T789 M325.1987T13.15 325.1986932 325.1970549 325.1994152 13.15098349 13.12102123 13.35011492 no results found +M325T544_2 M325.2223T9.06_2 325.2222719 325.2213745 325.2232177 9.062096722 9.046800627 9.158386669 no results found +M326T634 M326.1277T10.57 326.1276603 326.1246666 326.1288091 10.56871511 10.10258217 10.67749205 no results found +M326T508 M326.1417T8.46 326.1417266 326.1403057 326.1424358 8.464659113 8.448577964 8.484494866 no results found +M326T1061 M326.3055T17.68 326.3054599 326.3033246 326.3063848 17.6842088 17.67433401 17.69508862 no results found +M327T48 M327.0517T0.8 327.0516643 327.0512049 327.052139 0.796427125 0.788375192 0.806950405 no results found +M327T596 M327.0767T9.93 327.0767015 327.0758087 327.0777753 9.931244811 9.829638068 9.948597225 no results found +M327T673 M327.178T11.22 327.1780133 327.1764639 327.1790361 11.22037228 11.11000527 11.4600178 no results found +M328T710 M328.0968T11.83 328.0968324 328.0960433 328.0978346 11.83413142 11.81092007 12.04041583 no results found +M328T708 M328.2484T11.8 328.248428 328.2468781 328.2492727 11.800073 11.78334312 11.82896801 no results found +M329T881 M329.1815T14.68 329.1814653 329.1806254 329.1825432 14.68273228 14.66479801 14.69549376 no results found +M330T995 M330.1689T16.59 330.1688709 330.1679429 330.1700713 16.59124477 16.57703714 16.71961696 no results found +M330T804 M330.2463T13.4 330.2462958 330.2452858 330.2474918 13.40024908 13.30268223 13.43447664 no results found +M330T730 M330.264T12.16 330.264045 330.2628008 330.2651923 12.16372099 12.14288156 12.39210488 no results found +M331T634 M331.1067T10.57 331.1066623 331.1056664 331.107801 10.56807616 10.53462002 10.67910412 no results found +M331T711 M331.1433T11.84 331.1432884 331.1423654 331.1443 11.84368098 11.8305152 12.02689788 no results found +M331T948 M331.248T15.8 331.248013 331.2470462 331.2489986 15.79658143 15.77988344 15.81168288 no results found +M332T1000 M331.6762T16.67 331.6761848 331.6738403 331.6774076 16.66774069 16.65322768 16.68720304 no results found +M333T743 M333.2272T12.39 333.2271961 333.2257663 333.2285647 12.38850175 12.36067956 12.50352593 no results found +M337T556 M337.1121T9.27 337.1120525 337.111012 337.1128993 9.268512263 9.253541058 9.282395301 no results found +M337T1022 M337.1766T17.04 337.1766078 337.1742169 337.1776967 17.0401106 17.02840992 17.1850632 no results found +M338T1022_1 M337.6783T17.04_1 337.678281 337.6761852 337.679369 17.03874132 17.02778519 17.19244546 no results found +M338T1022_2 M338.1751T17.04_2 338.175141 338.1731209 338.1760819 17.03874132 17.02662544 17.18321961 no results found +M339T1022 M338.6763T17.04 338.6763245 338.6749888 338.6775685 17.03832963 17.02665325 17.18042437 no results found +M341T634 M341.0922T10.57 341.092211 341.0909028 341.0931581 10.56867418 10.53687583 10.68438147 no results found +M342T752 M342.2641T12.53 342.2640731 342.2622366 342.2650993 12.53286356 12.15282226 12.6797943 no results found +M343T55 M343.1237T0.91 343.1236814 343.1228196 343.1242811 0.911698893 0.901312366 0.925757195 0.0001864 343.123495 0.911698893 0.298301107 1.21 11 159 Melibiose C12H22O11 C12H23O11 343.123495 0.43 1.21 343.12287 -1.822 +M343T818 M343.2481T13.63 343.2481484 343.2467182 343.2493301 13.62998292 13.59457994 13.8363168 no results found +M344T912 M343.8783T15.19 343.8783242 343.8772933 343.8790291 15.19327388 15.17892388 15.2014738 no results found +M344T817 M344.2515T13.62 344.2515199 344.250102 344.2524212 13.62313557 13.59457994 13.82010068 no results found +M344T775 M344.2797T12.92 344.2797121 344.2781299 344.2806842 12.91715899 12.71879614 12.94699081 no results found +M345T940 M345.2637T15.67 345.2636624 345.261823 345.2647037 15.67013637 15.65712232 15.68226462 no results found +M345T775 M345.283T12.92 345.2830348 345.2818941 345.2841294 12.91634127 12.8951361 12.94699081 no results found +M346T710 M346.1079T11.84 346.107879 346.106803 346.1091231 11.83846407 11.81631567 11.85620671 no results found +M347T933 M346.6013T15.55 346.6012773 346.5992769 346.6025524 15.55394212 15.31211541 15.59027467 no results found +M347T544 M347.2042T9.06 347.2041714 347.2035072 347.2049904 9.0625909 9.048306923 9.141951033 no results found +M348T507_1 M347.8997T8.45_1 347.8996931 347.8983003 347.9006952 8.448851421 8.430678637 8.47885247 no results found +M348T507_2 M348.1504T8.45_2 348.150416 348.1493491 348.1515444 8.44843167 8.430678637 8.479840439 no results found +M350T78 M350.0848T1.29 350.0847844 350.0840871 350.08559 1.294794199 1.251336094 1.494594689 no results found +M351T60 M351.1263T1 351.1263073 351.1254775 351.1268738 1.004932767 0.99700897 1.019224121 no results found +M352T559 M352.1657T9.31 352.1656542 352.1650876 352.1663822 9.31426989 9.29899731 9.328965756 no results found +M353T506 M353.4911T8.43 353.4911451 353.4890428 353.4920044 8.42843288 8.345876143 8.442177045 no results found +M355T744 M355.2093T12.4 355.2092833 355.2074494 355.210387 12.40202663 12.36067956 12.49789781 no results found +M356T772 M356.2797T12.86 356.2797312 356.2778191 356.2811043 12.86487399 12.83969423 12.99698042 no results found +M357T894 M356.5963T14.91 356.5962724 356.5947838 356.5974795 14.90760894 14.88241389 14.92898992 no results found +M357T883 M357.2789T14.72 357.2788977 357.2779555 357.2799147 14.72107695 14.46828233 14.74429784 no results found +M358T857 M358.2776T14.28 358.2775824 358.2765645 358.2832362 14.27773739 14.24768752 14.73765984 no results found +M358T795 M358.2953T13.26 358.2953236 358.2936944 358.2964554 13.25724332 13.21871985 13.44965746 no results found +M361T817 M361.2586T13.62 361.2585564 361.2567834 361.2599383 13.62015254 13.59457994 13.87578654 no results found +M362T817 M362.262T13.62 362.2619731 362.2605643 362.2626392 13.6221073 13.59862349 13.64199255 no results found +M363T49 M362.9264T0.82 362.9264201 362.9259048 362.9269385 0.817013177 0.805925547 0.830211765 no results found +M363T817 M363.2645T13.62 363.2645227 363.263597 363.2655706 13.61864601 13.59457994 13.63874384 no results found +M363T541 M363.4789T9.02 363.4788699 363.4771746 363.4794379 9.015519684 9.007055956 9.163433839 no results found +M364T49 M363.9299T0.82 363.9298996 363.9293114 363.9306049 0.81679502 0.805416143 0.830211765 no results found +M365T49 M364.9309T0.82 364.9309353 364.930077 364.9317605 0.816701993 0.804333559 0.830211765 no results found +M367T60 M367.1212T1 367.1211543 367.1203962 367.1217178 1.003819611 0.996540816 1.054234369 no results found +M368T771 M368.2797T12.86 368.2796791 368.278171 368.2811083 12.85735863 12.82747085 13.28726769 no results found +M369T710 M369.1234T11.84 369.1234105 369.1219994 369.1245158 11.83708014 11.81100914 12.0504288 no results found +M369T771 M369.2831T12.85 369.2830617 369.2819628 369.28411 12.84788802 12.82857917 13.02692675 no results found +M370T710 M370.1274T11.83 370.127373 370.126499 370.128665 11.83392426 11.81100914 11.85347204 no results found +M370T804 M370.2953T13.41 370.2953229 370.2935543 370.2965301 13.40537569 13.25558534 13.69707985 no results found +M371T54 M371.1038T0.89 371.1038398 371.1030066 371.104626 0.894683963 0.883352047 0.906625882 no results found +M372T837 M372.311T13.94 372.3109708 372.3090979 372.3119664 13.94407999 13.92078767 14.10133216 no results found +M373T511_1 M373.1601T8.52_1 373.1601064 373.1586028 373.1613159 8.519576012 8.505172898 8.635174235 no results found +M373T774 M373.2739T12.9 373.2738772 373.2718879 373.2849785 12.89836526 12.4852927 13.0742261 no results found +M373T511_2 M373.4104T8.52_2 373.410387 373.4094008 373.4115497 8.519724454 8.506361241 8.534987207 no results found +M374T710 M374.1025T11.83 374.102453 374.1013157 374.1032612 11.83362919 11.81100914 11.84998247 no results found +M375T857 M375.2743T14.28 375.2742853 375.2728743 375.2751398 14.28248917 14.24592607 14.42231251 no results found +M377T511_1 M376.6565T8.52_1 376.6565433 376.6550141 376.6574474 8.519394226 8.505172898 8.841329295 no results found +M377T511_2 M376.9072T8.52_2 376.907237 376.9058967 376.9083011 8.519504601 8.505172898 8.839644191 no results found +M377T54 M376.9286T0.9 376.9286059 376.9275715 376.9296705 0.900966697 0.880509479 1.083993663 no results found +M377T511_3 M377.1579T8.52_3 377.1578956 377.156686 377.1592026 8.518900767 8.503990302 8.699043462 no results found +M377T511_4 M377.4084T8.52_4 377.4084006 377.4073816 377.4092476 8.518970409 8.504726971 8.532518616 no results found +M378T777 M378.2406T12.94 378.2405556 378.2379081 378.2415606 12.9431746 12.92017801 13.10454959 no results found +M380T822 M380.2562T13.7 380.2562056 380.2543533 380.2572736 13.70084606 13.68000237 13.88139643 0.0001656 380.25604 13.70084606 0.12084606 13.58 58 627 Sphingosine 1-phosphate C18H38NO5P C18H39NO5P 380.25604 100 13.58 380.25595 -0.237 +M380T511 M380.3979T8.52 380.3979497 380.3966307 380.3992119 8.518778136 8.50844206 8.536963465 no results found +M381T511_1 M380.649T8.52_1 380.6490234 380.6475155 380.650238 8.518825826 8.505172898 8.536963465 no results found +M381T511_2 M380.8998T8.52_2 380.8998351 380.8987735 380.9008179 8.518358122 8.503555939 8.536963465 no results found +M381T48 M381.0235T0.8 381.0234724 381.0226905 381.0242434 0.796536422 0.786226426 0.805306534 no results found +M381T511_3 M381.1503T8.52_3 381.1502778 381.1491512 381.1514147 8.518969033 8.503990302 8.536963465 no results found +M381T822 M381.2597T13.69 381.2597392 381.2581118 381.2674273 13.6945615 13.23111145 13.7198153 no results found +M381T749 M381.2847T12.49 381.2847468 381.2836941 381.2859765 12.48949901 12.41776044 12.60897979 no results found +M383T818 M383.2405T13.63 383.2405475 383.2386269 383.2420327 13.62563453 13.59457994 13.83793549 no results found +M384T817 M384.244T13.62 384.2439907 384.2423749 384.2447658 13.6223242 13.59457994 13.82512603 no results found +M386T511_1 M386.1433T8.52_1 386.1432609 386.1419764 386.1440675 8.517787614 8.505172898 8.541127414 no results found +M386T553 M386.2752T9.22 386.2751777 386.2739567 386.2764615 9.216929777 9.196940261 9.239378836 no results found +M386T511_2 M386.3939T8.52_2 386.3939147 386.392735 386.3949144 8.518608163 8.505172898 8.641215641 no results found +M388T996 M388.2695T16.6 388.2694772 388.2670371 388.2707353 16.5988633 16.42822307 16.6132837 no results found +M388T833 M388.2744T13.89 388.2744471 388.2735204 388.2754629 13.88792062 13.8238912 14.18298561 no results found +M389T897 M389.2898T14.95 389.289848 389.2881514 389.2908101 14.9512856 14.92470467 15.08782772 no results found +M390T547_1 M389.8019T9.11_1 389.8019187 389.8007068 389.8029472 9.112939497 9.100474163 9.129017146 no results found +M390T547_2 M390.1359T9.11_2 390.1358901 390.1350316 390.1373991 9.113257029 9.100408952 9.131690599 no results found +M393T934 M392.744T15.56 392.7439736 392.7424465 392.7457145 15.56321378 15.54044511 15.57725709 no results found +M393T996 M393.225T16.6 393.2249797 393.2228823 393.2268685 16.59634108 16.42258246 16.61238511 no results found +M394T1002 M394.1926T16.69 394.1925607 394.1914468 394.1939757 16.69478917 16.66945236 16.71725224 no results found +M394T508 M394.4158T8.47 394.4158004 394.4148357 394.4168796 8.465719101 8.446030607 8.487201683 no results found +M395T48 M395.0391T0.8 395.0390731 395.0385381 395.0401253 0.796932584 0.786829149 0.806950405 no results found +M395T872 M395.2824T14.53 395.2823914 395.281366 395.2833166 14.52630652 14.45059533 14.95913061 no results found +M395T798 M395.3004T13.3 395.3004319 395.2993724 395.3017304 13.30172555 13.22877469 13.49217821 no results found +M396T821 M396.311T13.69 396.3110087 396.3031355 396.3120759 13.68606836 13.25262168 13.72056618 no results found +M398T856 M398.3267T14.27 398.3266679 398.3250413 398.3279811 14.27058704 14.21853807 14.45149328 no results found +M400T934 M400.2263T15.56 400.2263143 400.2250815 400.2274337 15.5602014 15.5429491 15.58003053 no results found +M400T895 M400.3422T14.92 400.3422217 400.3399475 400.3433568 14.91720965 14.87615347 15.31546143 no results found +M401T1020 M401.2002T17.01 401.2001942 401.199214 401.2021258 17.0055588 16.98420457 17.17651491 no results found +M401T894 M401.3456T14.9 401.3456218 401.343742 401.3465454 14.9044141 14.87562506 15.10808766 no results found +M402T914 M402.2902T15.24 402.2901911 402.2880681 402.2913331 15.23938102 15.1168385 15.26802079 no results found +M403T914 M402.792T15.24 402.7919721 402.7910732 402.7932683 15.24042656 15.09651962 15.52202067 no results found +M403T505_1 M402.8637T8.41_1 402.8636865 402.8626904 402.8647443 8.413177741 8.397822492 8.434282134 no results found +M403T505_2 M403.198T8.41_2 403.1980343 403.1971862 403.1992438 8.413947195 8.404566508 8.429617864 no results found +M403T776 M403.2328T12.93 403.2327654 403.2315323 403.2339405 12.93413498 12.91144283 12.9516483 no results found +M406T872 M406.2735T14.53 406.2734591 406.2721744 406.2745579 14.53145663 14.46877273 14.76910347 no results found +M408T1040 M408.2083T17.34 408.2082512 408.2056185 408.2091628 17.33912359 17.32890201 17.35156014 no results found +M409T1040_1 M408.7099T17.34_1 408.7099347 408.7088021 408.7115161 17.33985177 17.32636289 17.35850121 no results found +M409T456 M409.1872T7.6 409.1871737 409.1856327 409.1879138 7.600401071 7.346642096 7.615478906 no results found +M409T1040_2 M409.2073T17.34_2 409.2072667 409.2051161 409.2082931 17.33910388 17.32250011 17.35477451 no results found +M409T959 M409.298T15.98 409.2980039 409.2961387 409.2990394 15.97756967 15.88310717 16.27245373 no results found +M409T853 M409.3161T14.21 409.3161099 409.3151375 409.3175598 14.20961992 14.1765247 14.237744 no results found +M410T958 M409.7998T15.97 409.7997993 409.7986651 409.8007152 15.96609049 15.85881729 16.11346912 no results found +M410T456 M410.1903T7.6 410.1902582 410.1890058 410.1910088 7.600742726 7.407397662 7.615478906 no results found +M410T828 M410.2876T13.8 410.2876085 410.2863371 410.2890484 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415.5126414 415.5111307 415.5135498 8.416075921 8.403503674 8.584253307 no results found +M416T505_2 M415.8469T8.41_2 415.8469243 415.8457721 415.848557 8.413866439 8.401306191 8.565231419 no results found +M416T505_3 M416.181T8.42_3 416.180986 416.179943 416.1821506 8.417314893 8.404208627 8.43271856 no results found +M416T1058 M416.3015T17.63 416.301479 416.2991742 416.302776 17.63004655 17.62219747 17.64336709 no results found +M416T767 M416.316T12.79 416.3160484 416.3149514 416.3170053 12.7864897 12.70318329 12.99613935 no results found +M417T801 M417.2485T13.36 417.2484546 417.2464951 417.2494143 13.35538989 13.32723562 13.37418189 no results found +M417T798 M417.2824T13.3 417.2824279 417.2811374 417.2847675 13.30048774 13.24485584 13.34238684 no results found +M419T828 M418.801T13.79 418.8009824 418.7999004 418.8026042 13.79390886 13.71899317 13.88505446 no results found +M420T959 M420.2892T15.98 420.28916 420.2880175 420.2904164 15.98274105 15.89971679 16.06991213 no results 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428.7871896 428.7901894 14.40702075 14.32367816 14.75565671 no results found +M429T561 M429.1696T9.35 429.1696046 429.1686543 429.1708256 9.352957414 9.339239736 9.363528719 no results found +M429T962 M429.2484T16.04 429.2484417 429.2460761 429.2496662 16.0415779 15.63375348 16.06048797 no results found +M429T783 M429.2484T13.05 429.2484392 429.2470808 429.2497843 13.05086739 12.88997133 13.54998378 no results found +M429T945 M429.3769T15.74 429.3768655 429.374149 429.378096 15.74344938 15.70562209 15.983411 no results found +M430T828 M429.7919T13.8 429.7918766 429.7907312 429.7937063 13.79545685 13.73148832 14.05591141 no results found +M431T49 M430.9138T0.82 430.9138071 430.9131448 430.9144609 0.816254464 0.804715462 0.830211765 no results found +M431T826 M431.2641T13.76 431.2640905 431.2623382 431.2650642 13.76392292 13.73466345 13.78465131 no results found +M431T946 M431.3115T15.76 431.3115482 431.3086217 431.3164898 15.76489442 15.48253577 16.13651459 no results found +M432T947 M431.813T15.79 431.8129918 431.8116299 431.8139755 15.78658943 15.70876624 16.07232644 no results found +M432T49 M431.9173T0.82 431.9172881 431.916633 431.9179273 0.815819758 0.804715462 0.830211765 no results found +M432T823 M432.3008T13.72 432.3008249 432.2997561 432.3018037 13.71681686 13.65595287 14.24168845 no results found +M432T937 M432.3186T15.62 432.3185826 432.3113333 432.3202315 15.61943285 15.49997326 15.99185646 no results found +M433T823 M432.8025T13.72 432.8024736 432.8010054 432.8034721 13.71907661 13.64022501 13.85430835 no results found +M433T904_1 M432.8168T15.07_1 432.8167905 432.8154725 432.8179055 15.06511886 14.98640286 15.30560555 no results found +M433T49 M432.9183T0.82 432.9183184 432.9174922 432.9191116 0.816125467 0.804715462 0.824245462 no results found +M433T904_2 M433.3174T15.06_2 433.3174412 433.3164813 433.3186228 15.05865835 14.9670569 15.26380105 no results found +M435T507 M434.5198T8.45 434.5197567 434.5188194 434.5208854 8.447574451 8.435562488 8.462322939 no results found +M435T904 M435.2944T15.07 435.2944375 435.2932218 435.2961493 15.06843201 14.99108846 15.3621105 no results found +M436T904 M435.7962T15.07 435.796201 435.7942405 435.7971075 15.06719554 15.00099402 15.29056231 no results found +M437T864_1 M436.7999T14.4_1 436.7998862 436.798525 436.8010793 14.4046252 14.32587762 14.5351187 no results found +M437T915 M437.2147T15.24 437.2146717 437.2137953 437.215808 15.241943 15.11026374 15.36763545 no results found +M437T864_2 M437.3016T14.4_2 437.3015729 437.3003593 437.3026719 14.40214291 14.33643223 14.61566249 no results found +M438T932 M438.298T15.53 438.2980111 438.2962001 438.2991522 15.5307075 15.51546325 15.54333944 no results found +M439T584_1 M438.8017T9.73_1 438.8017061 438.8004267 438.8028818 9.733099209 9.71969198 9.747258628 no results found +M439T584_2 M439.136T9.73_2 439.1360141 439.1352051 439.1373593 9.73378972 9.724497232 9.747258628 no results found +M439T802 M439.2302T13.36 439.2302332 439.2287238 439.2314338 13.35845508 13.33241478 13.37614473 no results found +M439T791 M439.3267T13.18 439.3266711 439.3252311 439.3279728 13.18243244 13.13674227 13.39717822 no results found +M440T947_1 M439.8246T15.79_1 439.8245656 439.8234978 439.8256994 15.78550596 15.69128298 16.09275038 no results found +M440T947_2 M440.3252T15.78_2 440.3251976 440.3239186 440.3261799 15.78184334 15.70531599 15.88508141 no results found +M441T823 M440.814T13.72 440.8140485 440.8132162 440.8149284 13.71706384 13.63391368 13.7649986 no results found +M441T55 M441.0748T0.92 441.0747851 441.073906 441.0757169 0.915057478 0.903875722 0.924469938 no results found +M442T55 M442.0783T0.92 442.0782549 442.0767586 442.0794515 0.915221991 0.900225986 0.928197497 no results found +M442T947 M442.3023T15.79 442.3023102 442.30056 442.3031321 15.78908925 15.69279584 16.0821759 no results found +M443T948 M442.804T15.79 442.8040485 442.8025784 442.8050743 15.79177581 15.7053793 16.03403763 no results found +M443T55 M443.0723T0.92 443.0723369 443.0716248 443.0731653 0.915548354 0.903875722 0.928066999 no results found +M443T805 M443.2641T13.41 443.2641409 443.2619299 443.2659013 13.40962485 13.35376845 13.58918165 no results found +M444T904_1 M443.8077T15.07_1 443.8077184 443.8066209 443.8087155 15.06941095 14.98934614 15.26216638 no results found +M444T904_2 M444.3094T15.07_2 444.3093609 444.3083104 444.3103466 15.07096366 14.98587912 15.24100281 no results found +M445T854 M445.2797T14.23 445.2796633 445.2723892 445.2807515 14.22850295 14.03208688 14.39438893 no results found +M446T963 M446.275T16.04 446.27499 446.2723564 446.2761869 16.04185039 15.63742504 16.05964702 no results found +M446T854 M446.2831T14.23 446.2830938 446.2821408 446.284545 14.229575 14.19419587 14.3540683 no results found +M446T895 M446.3165T14.92 446.3164945 446.3151777 446.3172707 14.92103636 14.82829635 15.24122952 no results found +M447T895 M446.8182T14.92 446.8182342 446.817019 446.8192764 14.92134265 14.84103156 15.049552 no results found +M447T993 M446.8325T16.55 446.8324549 446.831109 446.8335351 16.55311755 16.44986929 16.78039427 no results found +M447T963 M447.2784T16.04 447.2783722 447.2758832 447.2794199 16.04247883 15.64684502 16.05965452 no results found +M448T858_1 M447.822T14.3_1 447.8219617 447.8208335 447.8228138 14.29685605 14.22852767 14.42732069 no results found +M448T858_2 M448.323T14.29_2 448.3229722 448.321935 448.3245939 14.29474229 14.19627571 14.46154239 no results found +M449T48 M449.0107T0.8 449.0107494 449.0098563 449.0116706 0.796970807 0.786260082 0.806950405 no results found +M449T993 M449.3101T16.55 449.3100708 449.3085266 449.3112024 16.55041146 16.49091268 16.62080864 no results found +M450T541_1 M449.839T9.02_1 449.8390086 449.8378344 449.8400537 9.01704832 9.005661824 9.032683208 no results found +M450T541_2 M450.1734T9.02_2 450.1733728 450.1725171 450.1741541 9.016676506 9.0039908 9.029777192 no results found +M450T858 M450.2997T14.3 450.2996912 450.2985344 450.3008643 14.29986933 14.15989929 14.69249552 no results found +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0001063 450.32138 12.98217067 0.06782933 13.05 16 215 glycodeoxycholate C26H43NO5 C26H44NO5 450.32138 53.08 13.05 450.32123 -0.333 +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0001063 450.32138 12.98217067 0.14217067 12.84 23 336 glycochenodeoxycholic acid C26H43NO5 C26H44NO5 450.32138 5.4 12.84 450.32172 0.755 +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0000863 450.3214 12.98217067 1.26217067 11.72 30 1040 Glycoursodeoxycholic acid C26H41NO5 C26H44NO5 450.3214 5.11 11.72 450.32181 0.91 +M451T541 M450.5074T9.02 450.5074327 450.5064171 450.5084473 9.016876793 9.006166559 9.031441909 no results found +M451T858 M450.8014T14.3 450.8013548 450.8000717 450.8022698 14.30028672 14.19447595 14.59279678 no results found 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9.015657339 9.003223188 9.033495104 no results found +M453T541_2 M453.2393T9.02_2 453.2392801 453.2380624 453.2404318 9.016452805 9.003563307 9.036159948 no results found +M453T475 M453.2459T7.91 453.2458812 453.2448922 453.2467114 7.910487937 7.783414884 7.932824823 no results found +M453T936 M453.3243T15.61 453.3243485 453.3229309 453.3252717 15.60714578 15.51113031 15.95976097 no results found +M454T936 M453.8261T15.61 453.8261226 453.8248699 453.8273321 15.60737609 15.50702404 15.92283439 no results found +M454T906 M454.2929T15.11 454.2929221 454.2906871 454.293835 15.10799067 14.83904252 15.12418598 no results found +M454T819 M454.3139T13.65 454.3138627 454.3130248 454.3154113 13.64556888 13.55852195 13.98964475 no results found +M454T840 M454.3457T14.01 454.3456991 454.3445885 454.3471052 14.00787429 13.97333944 14.14234136 no results found +M455T819 M454.8156T13.65 454.8155688 454.8139605 454.8174687 13.64720218 13.5700934 13.75353432 no results found +M455T895_1 M454.8299T14.92_1 454.8298506 454.8287789 454.8328352 14.91880348 14.81335157 15.29653775 no results found +M455T541 M455.1624T9.02 455.162429 455.1613999 455.1639838 9.015137195 9.000528392 9.032114944 no results found +M455T906 M455.2963T15.11 455.2963274 455.2941381 455.2973402 15.1083305 15.08547062 15.12474647 no results found +M456T858 M456.3353T14.29 456.3353071 456.3340933 456.3363269 14.29322417 14.19347349 14.71197365 no results found +M456T791 M456.3532T13.18 456.3532262 456.3515205 456.354567 13.18473752 13.13800428 13.48713653 no results found +M457T829 M457.2798T13.82 457.2797868 457.2777061 457.2811368 13.82386096 13.78515562 13.91282771 no results found +M457T895 M457.3078T14.92 457.3077672 457.3066258 457.3111489 14.92460912 14.83101786 15.30399035 no results found +M458T895 M457.8092T14.92 457.8092012 457.8080644 457.8103944 14.92102344 14.83774083 15.31413453 no results found +M458T994 M457.8234T16.56 457.8233766 457.8216057 457.8241028 16.55915858 16.44269821 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+M908T49 M907.8291T0.81 907.8291343 907.8256346 907.8309124 0.81367609 0.801914949 0.821671171 no results found +M941T49_1 M940.8201T0.81_1 940.8201149 940.8184435 940.8221021 0.813984514 0.799589856 0.820784486 no results found +M941T49_2 M941.3222T0.81_2 941.322154 941.3199127 941.3247557 0.812926882 0.79920775 0.820765319 no results found +M975T49 M974.814T0.81 974.8139803 974.8120588 974.8158344 0.813619804 0.798858159 0.820765319 no results found diff -r be582bcd6585 -r 52798007c6b2 test-data/outJson_test2.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outJson_test2.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,563 @@ +$VAR1 = [ + [ + [ + 'C00689', + 'alpha,alpha\'-Trehalose 6-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C02591', + 'Sucrose 6-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C02995', + 'Maltose 6\'-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C04534', + '6-Phospho-beta-D-glucosyl-(1,4)-D-glucose', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C05396', + 'Lactose 6-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C16688', + 'Sucrose-6-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C16689', + 'poly-cis-Polyprenyl diphosphate longer by one C5 unit', + 'C11H22O7P2', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C16690', + '5-L-Glutamyl-D-glutamyl-peptide', + 'C10H16N3O6R', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C16691', + 'DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine', + 'C10H16N5O8P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C18050', + 'beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate', + 'C12H23O14P', + '422.0825', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'MJ059635', + '1,1\'-Di-myo-inosityl phosphate ', + 'C12H23O14P', + '422.082541', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059636', + 'alpha,alpha\'-Trehalose 6-phosphate ', + 'C12H23O14P', + '422.082542', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059637', + 'Lactose 6-phosphate ', + 'C12H23O14P', + '422.082542', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059638', + 'Maltose 6\'-phosphate ', + 'C12H23O14P', + '422.082542', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059639', + 'Sugar 1-phosphate ', + 'C12H23O14P', + '422.082542', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MetaCyc03484', + '6-phospho-β-D-glucosyl-(1,4)-D-glucose []', + 'C12H23O14P1', + '422.082542', + 'NA', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'MetaCyc03485', + 'maltose 6\'-phosphate []', + 'C12H23O14P1', + '422.082542', + 'NA', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'MetaCyc03486', + 'trehalose 6-phosphate [α,α-trehalose 6-phosphate;]', + 'C12H23O14P1', + '422.082542', + '4484-88-2', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'MetaCyc03487', + 'sucrose-6-phosphate [sucrose 6F-phosphate;sucrose-6-P;]', + 'C12H23O14P1', + '422.082542', + 'NA', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'MetaCyc03488', + 'lactose 6\'-phosphate []', + 'C12H23O14P1', + '422.082542', + 'NA', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'MetaCyc03489', + '6-phospho-β-D-glucosyl-(1,4)-D-glucose []', + 'C12H23O14P1', + '422.082542', + 'NA', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'HMDB01124', + 'Trehalose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'http://www.hmdb.ca/metabolites/HMDB01124', + 'HMDB', + 'NA', + 'NA' + ], + [ + 'HMDB06789', + 'Lactose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'http://www.hmdb.ca/metabolites/HMDB06789', + 'HMDB', + 'NA', + 'NA' + ], + [ + 'HMDB01124', + 'Trehalose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'HMDB01124', + 'PFEM_hmdb_metabocards_official', + 'NA', + 'NA' + ], + [ + 'HMDB06789', + 'Lactose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'HMDB06789', + 'PFEM_hmdb_metabocards_official', + 'NA', + 'NA' + ], + [ + 'HMDB01124', + 'Trehalose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'NA', + 'HMDB2010', + 'NA', + 'NA' + ], + [ + 'HMDB06789', + 'Lactose 6-phosphate', + 'C12H23O14P', + '422.08255', + 'NA', + 'HMDB2010', + 'NA', + 'NA' + ], + [ + 'C10077', + 'Mangiferin', + 'C19H18O11', + '422.0849', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C10089', + 'Norswertianolin', + 'C19H18O11', + '422.0849', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C10095', + 'Tripteroside', + 'C19H18O11', + '422.0849', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'C16979', + 'Isomangiferin', + 'C19H18O11', + '422.0849', + 'NA', + 'KEGG', + 'NA', + 'NA' + ], + [ + 'MJ059640', + '1,2,6,8-Tetrahydroxyxanthone; 1-O-?-D-Glucopyranoside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059641', + '1,2,6,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059642', + '1,3,5,6-Tetrahydroxyxanthone; 3-O-?-D-Glucopyranoside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059643', + '1,3,5,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059644', + '1,3,6,7-Tetrahydroxyxanthone; 6-O-?-D-Glucopyranoside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059645', + '2-Glucosyl-1,3,5,6-tetrahydroxyxanthone ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059646', + 'Chrysograyanone ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059647', + 'Dilatatin ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059648', + 'Isomangiferin ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059649', + 'Mangiferin ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ059650', + 'Nigricanside ', + 'C19H18O11', + '422.084911', + 'NA', + 'MeJP', + 'NA', + 'NA' + ] + ], + [ + [ + 'HMDB02111', + 'Water', + 'H2O', + '18.010559', + 'NA', + 'HMDB2010', + 'NA', + 'NA' + ], + [ + 'HMDB02111', + 'Water', + 'H2O', + '18.01056', + 'http://www.hmdb.ca/metabolites/HMDB02111', + 'HMDB', + 'NA', + 'NA' + ], + [ + 'HMDB02111', + 'Water', + 'H2O', + '18.01056', + 'HMDB02111', + 'PFEM_hmdb_metabocards_official', + 'NA', + 'NA' + ], + [ + 'MJ000004', + 'Water ', + 'H2O', + '18.010564', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ000005', + 'H2O ', + 'H2O', + '18.010564', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MetaCyc00008', + 'H2O [H20;hydrogen oxide;water;]', + 'H2O1', + '18.010565', + '7732-18-5', + 'metacyc', + 'NA', + 'NA' + ], + [ + 'C00001', + 'H2O', + 'H2O', + '18.0106', + 'NA', + 'KEGG', + 'NA', + 'NA' + ] + ], + [ + [ + 'MJ078445', + 'Labiatamide A ', + 'C29H45NO8', + '535.314517', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ078446', + 'Neoline; O8,O14-Di-Ac, O1-Me ', + 'C29H45NO8', + '535.314517', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ078447', + 'Zygadenine; O3-Ac ', + 'C29H45NO8', + '535.314517', + 'NA', + 'MeJP', + 'NA', + 'NA' + ] + ], + [ + [ + 'MJ008190', + 'Zinc(II) propanoate ', + 'C6H10O4Zn', + '209.987055', + 'NA', + 'MeJP', + 'NA', + 'NA' + ] + ], + [], + [ + [ + 'MJ006975', + '3-Bromo-4-hydroxybenzaldehyde ', + 'C7H5BrO2', + '199.947292', + 'NA', + 'MeJP', + 'NA', + 'NA' + ], + [ + 'MJ006976', + '3-Bromobenzoic acid ', + 'C7H5BrO2', + '199.947292', + 'NA', + 'MeJP', + 'NA', + 'NA' + ] + ] + ]; diff -r be582bcd6585 -r 52798007c6b2 test-data/outJson_test3.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outJson_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,3289 @@ +$VAR1 = [ + [], + [], + [], + [], + [], + [], + [], + [ + [ + '36', + '974', + ' L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+', + '', + 'C3 H8 N', + '58.06513', + '20.4', + '1.25', + '58.06501', + '-2.067' + ], + [ + '37', + '671', + '2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+', + '', + 'C3 H8 N', + '58.06513', + '8.94', + '1.27', + '58.06539', + '4.478' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '4', + '30', + 'Valine [M+H-CH2O2]+', + '', + 'C4 H10 N', + '72.0807759', + '10.88', + '1.33', + '72.08085', + '1.028' + ], + [ + '3', + '82', + 'Putrescine frag [M+H-NH3]+', + '', + 'C4 H10 N', + '72.08078', + '7.02', + '1', + '72.08067', + '-1.526' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '7', + '19', + 'Glycine', + 'C2H5O2N', + 'C2H6O2N', + '76.03931', + '', + '1.12', + '76.03942', + '1.447' + ], + [ + '22', + '308', + 'N-Acetylglycine ', + '', + 'C2 H6 O2 N', + '76.03931', + '73.12', + '1.53', + '76.03937', + '0.789' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '48', + '728', + 'N6-Acetyl-L-lysine M+H-C3H7O3N]+', + '', + 'C5 H10 N', + '84.0807759', + '15.87', + '1.33', + '84.08085', + '0.881' + ] + ], + [ + $VAR1->[41][0] + ], + [], + [ + [ + '2', + '25', + 'Isoleucine frag [M+H-CH2O2]+', + '', + 'C5 H12 N', + '86.096426', + '31.61', + '1.97', + '86.0965', + '0.86' + ], + [ + '2', + '25', + 'Isoleucine frag [M+H-CH2O2]+', + '', + 'C5 H12 N', + '86.096426', + '30.89', + '3.27', + '86.0965', + '0.86' + ], + [ + '4', + '34', + 'Leucine [M+H-CH2O2]+', + '', + 'C5 H12 N', + '86.096426', + '22.6', + '3.59', + '86.09645', + '0.279' + ], + [ + '6', + '78', + 'Cadaverin frag [M+H-NH3]+', + '', + 'C5 H12 N', + '86.096426', + '100', + '1.03', + '86.09647', + '0.511' + ], + [ + '41', + '1003', + 'L-Norleucine [M+H-CH2O2]+', + '', + 'C5 H12 N', + '86.09643', + '35.28', + '3.57', + '86.09653', + '1.161' + ] + ], + [ + $VAR1->[44][0], + $VAR1->[44][1], + $VAR1->[44][2], + $VAR1->[44][3], + $VAR1->[44][4] + ], + [ + $VAR1->[44][0], + $VAR1->[44][3] + ], + [], + [], + [], + [], + [], + [ + [ + '32', + '1033', + '3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+', + '', + 'C7 H7', + '91.05423', + '36.18', + '9.37', + '91.05429', + '0.659' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '2', + '88', + '?-aminobutyric acid ', + 'C4H9NO2', + 'C4 H10 O2 N', + '104.07061', + '100', + '1.16', + '104.07067', + '0.577' + ], + [ + '32', + '487', + 'DL-3-Aminoisobutyric acid', + 'C4H9NO2', + 'C4H10NO2', + '104.07061', + '100', + '1.24', + '104.07046', + '-1.441' + ], + [ + '34', + '727', + 'N,N-Dimethylglycine', + 'C4H9NO2', + 'C4H10NO2', + '104.07061', + '', + '1.26', + '104.07074', + '1.249' + ], + [ + '36', + '974', + ' L-2-Aminobutyric acid (L-?-Aminobutyric acid)', + 'C4H9NO2', + 'C4H10NO2', + '104.07061', + '100', + '1.25', + '104.07075', + '1.345' + ], + [ + '37', + '671', + '2-Aminoisobutyric acid (2-Methylalanine) ', + 'C4H9NO2', + 'C4H10NO2', + '104.07061', + '100', + '1.27', + '104.07071', + '0.961' + ] + ], + [], + [], + [], + [], + [], + [ + [ + '56', + '596', + 'p-Benzoquinone', + 'C6H4O2', + 'C6H5O2', + '109.02841', + '', + '1.3', + '109.0286', + '1.743' + ] + ], + [], + [], + [], + [], + [], + [ + [ + '36', + '997', + 'Creatinine', + 'C4H7N3O', + 'C4H8N3O', + '114.06619', + '', + '1.2', + '114.06601', + '-1.578' + ] + ], + [], + [], + [], + [ + [ + '13', + '136', + '5-Hydroxylysine [M+H-CH5ON]+', + '', + 'C5 H10 O2 N', + '116.070605', + '41.29', + '1.06', + '116.07072', + '0.991' + ], + [ + '7', + '21', + 'Proline', + 'C5H9NO2', + 'C5H10NO2', + '116.07061', + '', + '1.29', + '116.07059', + '-0.172' + ] + ], + [], + [], + [], + [ + [ + '6', + '31', + 'Threonine', + 'C4H9NO3', + 'C4H10NO3', + '120.06552', + '100', + '1.19', + '120.06566', + '1.166' + ], + [ + '9', + '20', + 'L-Homoserine', + 'C4H9NO3', + 'C4H10NO3', + '120.06552', + '100', + '1.15', + '120.06561', + '0.75' + ], + [ + '42', + '471', + 'D-allo-Threonine', + 'C4H9NO3', + 'C4H10NO3', + '120.06552', + '100', + '1.2', + '120.06563', + '0.916' + ] + ], + [ + [ + '8', + '27', + 'Phenylalanine [M+H-CH2O2]+', + '', + 'C8 H10 N', + '120.080776', + '100', + '6.48', + '120.08076', + '-0.133' + ] + 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'C17H34NO4', + '316.24824', + '', + '11.22', + '316.24774', + '-1.581' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '11', + '159', + 'Melibiose', + 'C12H22O11', + 'C12H23O11', + '343.123495', + '0.43', + '1.21', + '343.12287', + '-1.822' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [ + [ + '58', + '627', + 'Sphingosine 1-phosphate ', + 'C18H38NO5P', + 'C18H39NO5P', + '380.25604', + '100', + '13.58', + '380.25595', + '-0.237' + ] + ], + [], + [], + [], + [], + [], + [], + [], + 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+ '12.84', + '450.32172', + '0.755' + ], + [ + '30', + '1040', + 'Glycoursodeoxycholic acid', + 'C26H41NO5', + 'C26H44NO5', + '450.3214', + '5.11', + '11.72', + '450.32181', + '0.91' + ] + ], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + 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+ [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [], + [] + ]; diff -r be582bcd6585 -r 52798007c6b2 test-data/outTab_test2.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test2.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,7 @@ +id masses BiH_w4mBank_(MzDelta_Query-Bank(0.005Da)#MzBank#ENTRY#NAME#FORMULA#MASS#PATHWAYS#SOURCE#MODE#TISSUES) +C19H18O11 422.0849114 "0.0024114#422.0825#C00689#alpha,alpha'-Trehalose 6-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C02591#Sucrose 6-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C02995#Maltose 6'-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C04534#6-Phospho-beta-D-glucosyl-(1,4)-D-glucose#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C05396#Lactose 6-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C16688#Sucrose-6-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C16689#poly-cis-Polyprenyl diphosphate longer by one C5 unit#C11H22O7P2#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C16690#5-L-Glutamyl-D-glutamyl-peptide#C10H16N3O6R#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C16691#DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine#C10H16N5O8P#422.0825#NA#KEGG#NA#NA|0.0024114#422.0825#C18050#beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate#C12H23O14P#422.0825#NA#KEGG#NA#NA|0.0023704#422.082541#MJ059635#1,1'-Di-myo-inosityl phosphate #C12H23O14P#422.082541#NA#MeJP#NA#NA|0.0023694#422.082542#MJ059636#alpha,alpha'-Trehalose 6-phosphate #C12H23O14P#422.082542#NA#MeJP#NA#NA|0.0023694#422.082542#MJ059637#Lactose 6-phosphate #C12H23O14P#422.082542#NA#MeJP#NA#NA|0.0023694#422.082542#MJ059638#Maltose 6'-phosphate #C12H23O14P#422.082542#NA#MeJP#NA#NA|0.0023694#422.082542#MJ059639#Sugar 1-phosphate #C12H23O14P#422.082542#NA#MeJP#NA#NA|0.0023694#422.082542#MetaCyc03484#6-phospho-β-D-glucosyl-(1,4)-D-glucose []#C12H23O14P1#422.082542#NA#metacyc#NA#NA|0.0023694#422.082542#MetaCyc03485#maltose 6'-phosphate []#C12H23O14P1#422.082542#NA#metacyc#NA#NA|0.0023694#422.082542#MetaCyc03486#trehalose 6-phosphate [α,α-trehalose 6-phosphate;]#C12H23O14P1#422.082542#4484-88-2#metacyc#NA#NA|0.0023694#422.082542#MetaCyc03487#sucrose-6-phosphate [sucrose 6F-phosphate;sucrose-6-P;]#C12H23O14P1#422.082542#NA#metacyc#NA#NA|0.0023694#422.082542#MetaCyc03488#lactose 6'-phosphate []#C12H23O14P1#422.082542#NA#metacyc#NA#NA|0.0023694#422.082542#MetaCyc03489#6-phospho-β-D-glucosyl-(1,4)-D-glucose []#C12H23O14P1#422.082542#NA#metacyc#NA#NA|0.0023614#422.08255#HMDB01124#Trehalose 6-phosphate#C12H23O14P#422.08255#http://www.hmdb.ca/metabolites/HMDB01124#HMDB#NA#NA|0.0023614#422.08255#HMDB06789#Lactose 6-phosphate#C12H23O14P#422.08255#http://www.hmdb.ca/metabolites/HMDB06789#HMDB#NA#NA|0.0023614#422.08255#HMDB01124#Trehalose 6-phosphate#C12H23O14P#422.08255#HMDB01124#PFEM_hmdb_metabocards_official#NA#NA|0.0023614#422.08255#HMDB06789#Lactose 6-phosphate#C12H23O14P#422.08255#HMDB06789#PFEM_hmdb_metabocards_official#NA#NA|0.0023614#422.08255#HMDB01124#Trehalose 6-phosphate#C12H23O14P#422.08255#NA#HMDB2010#NA#NA|0.0023614#422.08255#HMDB06789#Lactose 6-phosphate#C12H23O14P#422.08255#NA#HMDB2010#NA#NA|0.0000114#422.0849#C10077#Mangiferin#C19H18O11#422.0849#NA#KEGG#NA#NA|0.0000114#422.0849#C10089#Norswertianolin#C19H18O11#422.0849#NA#KEGG#NA#NA|0.0000114#422.0849#C10095#Tripteroside#C19H18O11#422.0849#NA#KEGG#NA#NA|0.0000114#422.0849#C16979#Isomangiferin#C19H18O11#422.0849#NA#KEGG#NA#NA|0.0000004#422.084911#MJ059640#1,2,6,8-Tetrahydroxyxanthone; 1-O-?-D-Glucopyranoside #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059641#1,2,6,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059642#1,3,5,6-Tetrahydroxyxanthone; 3-O-?-D-Glucopyranoside #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059643#1,3,5,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059644#1,3,6,7-Tetrahydroxyxanthone; 6-O-?-D-Glucopyranoside #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059645#2-Glucosyl-1,3,5,6-tetrahydroxyxanthone #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059646#Chrysograyanone #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059647#Dilatatin #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059648#Isomangiferin #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059649#Mangiferin #C19H18O11#422.084911#NA#MeJP#NA#NA|0.0000004#422.084911#MJ059650#Nigricanside #C19H18O11#422.084911#NA#MeJP#NA#NA" +H2O 18.0105647 "0.0000057#18.010559#HMDB02111#Water#H2O#18.010559#NA#HMDB2010#NA#NA|0.0000047#18.01056#HMDB02111#Water#H2O#18.01056#http://www.hmdb.ca/metabolites/HMDB02111#HMDB#NA#NA|0.0000047#18.01056#HMDB02111#Water#H2O#18.01056#HMDB02111#PFEM_hmdb_metabocards_official#NA#NA|0.0000007#18.010564#MJ000004#Water #H2O#18.010564#NA#MeJP#NA#NA|0.0000007#18.010564#MJ000005#H2O #H2O#18.010564#NA#MeJP#NA#NA|0.0000003#18.010565#MetaCyc00008#H2O [H20;hydrogen oxide;water;]#H2O1#18.010565#7732-18-5#metacyc#NA#NA|0.0000353#18.0106#C00001#H2O#H2O#18.0106#NA#KEGG#NA#NA" +C18H45N7O11 535.3181236 "0.0036066#535.314517#MJ078445#Labiatamide A #C29H45NO8#535.314517#NA#MeJP#NA#NA|0.0036066#535.314517#MJ078446#Neoline; O8,O14-Di-Ac, O1-Me #C29H45NO8#535.314517#NA#MeJP#NA#NA|0.0036066#535.314517#MJ078447#Zygadenine; O3-Ac #C29H45NO8#535.314517#NA#MeJP#NA#NA" +Bismuth 209.987659 "0.000604#209.987055#MJ008190#Zinc(II) propanoate #C6H10O4Zn#209.987055#NA#MeJP#NA#NA" +Halothane 98.952389 No_match_in_bank +"Picolinic acid" 199.951068 "0.003776#199.947292#MJ006975#3-Bromo-4-hydroxybenzaldehyde #C7H5BrO2#199.947292#NA#MeJP#NA#NA|0.003776#199.947292#MJ006976#3-Bromobenzoic acid #C7H5BrO2#199.947292#NA#MeJP#NA#NA" diff -r be582bcd6585 -r 52798007c6b2 test-data/outTab_test3.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1594 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax "BiH_OrbiBankPos_(DELTA_mass(0.005Da)#MASS_Result#DELTA_RT(2)#RT_Result###Name#M#composition M+H#Mth M+H#% intensit?#TR#Mexp#Delta ppm)" +M51T44 M50.5155T0.73 50.5155205 50.51522662 50.51574949 0.732511662 0.716149734 0.751981444 No_result_found_in_bank_inhouse +M53T44 M53.0183T0.73 53.01826709 53.01811499 53.01849005 0.732748979 0.72243508 0.744552374 No_result_found_in_bank_inhouse +M54T44_1 M53.5189T0.73_1 53.51892313 53.51867391 53.51930248 0.732272646 0.719491038 0.751110763 No_result_found_in_bank_inhouse +M54T44_2 M54.0171T0.73_2 54.0170892 54.01683854 54.01745353 0.732699444 0.720733216 0.747480729 No_result_found_in_bank_inhouse +M55T55 M55.0175T0.92 55.01752664 55.01718556 55.01781686 0.916250559 0.903662245 1.428085641 No_result_found_in_bank_inhouse +M55T71 M55.0539T1.19 55.05392711 55.05375014 55.05409554 1.190504893 1.179344096 1.285172097 No_result_found_in_bank_inhouse +M56T72 M56.0492T1.2 56.04919616 56.04893892 56.04942867 1.203502701 1.194863486 1.388593685 No_result_found_in_bank_inhouse +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 "0.00031598#58.06513#0.27575275#1.25#36#974# L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+##C3 H8 N#58.06513#20.4#1.25#58.06501#-2.067|0.00031598#58.06513#0.29575275#1.27#37#671#2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+##C3 H8 N#58.06513#8.94#1.27#58.06539#4.478" +M60T483 M60.0805T8.05 60.08047202 60.08027504 60.08071415 8.046873816 8.034464524 8.058436898 No_result_found_in_bank_inhouse +M61T57 M61.0393T0.95 61.03933248 61.03916877 61.03957004 0.951392783 0.085560054 1.779005364 No_result_found_in_bank_inhouse +M62T44_3 M62.0235T0.73_3 62.02349536 62.02335895 62.02366454 0.731958222 0.725030324 0.7438605 No_result_found_in_bank_inhouse +M62T57 M62.0427T0.95 62.04269848 62.0362047 62.04290119 0.948007229 0.93271352 1.093255494 No_result_found_in_bank_inhouse +M63T44_1 M62.5241T0.73_1 62.5241145 62.52397307 62.52428626 0.732382417 0.722813971 0.745397467 No_result_found_in_bank_inhouse +M63T44_3 M63.0223T0.73_3 63.02234513 63.02217158 63.02250075 0.732418975 0.724570916 0.745198502 No_result_found_in_bank_inhouse +M66T44 M66.0185T0.73 66.01854141 66.01841075 66.01870749 0.731644463 0.722813971 0.742195941 No_result_found_in_bank_inhouse +M67T44 M67.0213T0.73 67.02125277 67.02110752 67.0214186 0.731939386 0.724001161 0.744259919 No_result_found_in_bank_inhouse +M68T44_3 M68.0199T0.73_3 68.0198844 68.00725918 68.0200733 0.733017463 0.720400404 0.747218162 No_result_found_in_bank_inhouse +M69T711 M69.0696T11.84 69.06960696 69.0690039 69.06989424 11.8434053 11.1907271 11.86032596 No_result_found_in_bank_inhouse +M69T72 M69.0696T1.21 69.06960366 69.06939703 69.06976586 1.207488583 1.196260749 1.274302785 No_result_found_in_bank_inhouse +M70T59 M70.0649T0.99 70.06486297 70.06466651 70.06504523 0.989813847 0.767940706 1.217103158 No_result_found_in_bank_inhouse +M71T44_4 M71.0289T0.73_4 71.02885559 71.02873275 71.029007 0.731977058 0.294413793 0.744259919 No_result_found_in_bank_inhouse +M72T44_1 M71.5294T0.73_1 71.52936931 71.52918935 71.52957019 0.73201238 0.721638193 0.744784521 No_result_found_in_bank_inhouse +M72T44_4 M72.0277T0.73_4 72.0277046 72.02753093 72.02784846 0.731977058 0.724810079 0.743990301 No_result_found_in_bank_inhouse +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 "0.0002509#72.0807759#0.137312297#1.33#4#30#Valine [M+H-CH2O2]+##C4 H10 N#72.0807759#10.88#1.33#72.08085#1.028|0.000255#72.08078#0.192687703#1#3#82#Putrescine frag [M+H-NH3]+##C4 H10 N#72.08078#7.02#1#72.08067#-1.526" +M73T66 M73.0282T1.1 73.02816318 73.02795386 73.02847839 1.098634801 0.907673265 1.23497547 No_result_found_in_bank_inhouse +M73T71 M73.0839T1.19 73.08392969 73.08377351 73.08407067 1.191520242 1.181976652 1.404632594 No_result_found_in_bank_inhouse +M74T44_1 M73.5315T0.73_1 73.53153658 73.53139995 73.53172616 0.729105329 0.086291561 0.739152828 No_result_found_in_bank_inhouse +M74T72 M74.0234T1.2 74.02344902 74.02326119 74.02359492 1.199564501 1.181976652 1.302407521 No_result_found_in_bank_inhouse +M74T44_2 M74.0323T0.73_2 74.03227879 74.03215773 74.03242128 0.72963971 0.716853215 0.738824066 No_result_found_in_bank_inhouse +M75T44_2 M74.5304T0.73_2 74.53041274 74.53030253 74.53056057 0.729580112 0.716853215 0.739152828 No_result_found_in_bank_inhouse +M76T44 M76.0267T0.73 76.02667257 76.02632911 76.02699307 0.732560586 0.720438811 0.745814788 No_result_found_in_bank_inhouse +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 "0.00018685#76.03931#0.081514537#1.12#7#19#Glycine#C2H5O2N#C2H6O2N#76.03931##1.12#76.03942#1.447|0.00018685#76.03931#0.328485463#1.53#22#308#N-Acetylglycine ##C2 H6 O2 N#76.03931#73.12#1.53#76.03937#0.789" +M80T44_2 M80.0343T0.73_2 80.03428949 80.0341001 80.0344315 0.731932421 0.723006405 0.743732081 No_result_found_in_bank_inhouse +M81T44_1 M80.534T0.73_1 80.53402889 80.53341377 80.53443297 0.731935903 0.718284222 0.748143937 No_result_found_in_bank_inhouse +M82T44_2 M82.0137T0.73_2 82.01371157 82.0135255 82.02210154 0.731008218 0.288157229 0.743255953 No_result_found_in_bank_inhouse +M83T44_2 M82.537T0.73_2 82.53704 82.53691348 82.53750813 0.729864648 0.070188335 0.740223688 No_result_found_in_bank_inhouse +M83T52 M82.9447T0.86 82.94472992 82.94456546 82.94492902 0.860122713 0.846716085 1.124898977 No_result_found_in_bank_inhouse +M83T44_4 M83.0377T0.73_4 83.03770321 83.03753865 83.03785133 0.730994904 0.721589197 0.741936492 No_result_found_in_bank_inhouse +M83T58 M83.0603T0.97 83.06026508 83.06008406 83.06049305 0.96565433 0.953131759 0.980973397 No_result_found_in_bank_inhouse +M84T44_2 M83.5359T0.73_2 83.53594503 83.53573564 83.53611657 0.730994904 0.655987507 0.740696921 No_result_found_in_bank_inhouse +M84T44_3 M84.0113T0.73_3 84.01130645 84.0111322 84.02286471 0.73250708 0.297259775 0.745397467 No_result_found_in_bank_inhouse +M84T72 M84.0807T1.2 84.08066016 84.08046753 84.08092877 1.195085609 1.001685679 1.319658097 "0.00011574#84.0807759#0.134914391#1.33#48#728#N6-Acetyl-L-lysine M+H-C3H7O3N]+##C5 H10 N#84.0807759#15.87#1.33#84.08085#0.881" +M84T46 M84.0807T0.77 84.08066556 84.08051681 84.08084464 0.768295039 0.581282435 0.781532903 "0.00011034#84.0807759#0.561704961#1.33#48#728#N6-Acetyl-L-lysine M+H-C3H7O3N]+##C5 H10 N#84.0807759#15.87#1.33#84.08085#0.881" +M85T55 M85.0283T0.92 85.02831867 85.02811739 85.02852614 0.918776926 0.90262104 1.336890236 No_result_found_in_bank_inhouse +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 "0.00002512#86.096426#0.543968545#1.97#2#25#Isoleucine frag [M+H-CH2O2]+##C5 H12 N#86.096426#31.61#1.97#86.0965#0.86|0.00002512#86.096426#0.756031455#3.27#2#25#Isoleucine frag [M+H-CH2O2]+##C5 H12 N#86.096426#30.89#3.27#86.0965#0.86|0.00002512#86.096426#1.076031455#3.59#4#34#Leucine [M+H-CH2O2]+##C5 H12 N#86.096426#22.6#3.59#86.09645#0.279|0.00002512#86.096426#1.483968545#1.03#6#78#Cadaverin frag [M+H-NH3]+##C5 H12 N#86.096426#100#1.03#86.09647#0.511|0.00002912#86.09643#1.056031455#3.57#41#1003#L-Norleucine [M+H-CH2O2]+##C5 H12 N#86.09643#35.28#3.57#86.09653#1.161" +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 "0.00002286#86.096426#0.233960297#1.97#2#25#Isoleucine frag [M+H-CH2O2]+##C5 H12 N#86.096426#31.61#1.97#86.0965#0.86|0.00002286#86.096426#1.066039703#3.27#2#25#Isoleucine frag [M+H-CH2O2]+##C5 H12 N#86.096426#30.89#3.27#86.0965#0.86|0.00002286#86.096426#1.386039703#3.59#4#34#Leucine [M+H-CH2O2]+##C5 H12 N#86.096426#22.6#3.59#86.09645#0.279|0.00002286#86.096426#1.173960297#1.03#6#78#Cadaverin frag [M+H-NH3]+##C5 H12 N#86.096426#100#1.03#86.09647#0.511|0.00002686#86.09643#1.366039703#3.57#41#1003#L-Norleucine [M+H-CH2O2]+##C5 H12 N#86.09643#35.28#3.57#86.09653#1.161" +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 1.02753632 1.725760383 "0.00008743#86.096426#0.764242554#1.97#2#25#Isoleucine frag [M+H-CH2O2]+##C5 H12 N#86.096426#31.61#1.97#86.0965#0.86|0.00008743#86.096426#0.175757446#1.03#6#78#Cadaverin frag [M+H-NH3]+##C5 H12 N#86.096426#100#1.03#86.09647#0.511" +M87T711 M87.0804T11.84 87.08037932 87.07963157 87.08066623 11.84262257 11.82033774 11.86066192 No_result_found_in_bank_inhouse +M87T150 M87.0998T2.49 87.09981135 87.09959342 87.1000931 2.494262456 1.968749368 3.051630633 No_result_found_in_bank_inhouse +M87T72 M87.0997T1.21 87.0997499 87.09958378 87.09991258 1.205414623 1.195681321 1.497789312 No_result_found_in_bank_inhouse +M91T50 M90.9766T0.83 90.97655473 90.97643519 90.97667273 0.826424915 0.813456778 0.83335337 No_result_found_in_bank_inhouse +M91T72 M91.0389T1.2 91.03889216 91.03872871 91.0390891 1.201499315 1.186699744 1.41087042 No_result_found_in_bank_inhouse +M91T503 M91.0542T8.38 91.05422974 91.05376742 91.0546336 8.379457858 8.364507122 8.394073713 "0.00000026#91.05423#0.990542142#9.37#32#1033#3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+##C7 H7#91.05423#36.18#9.37#91.05429#0.659" +M92T44_2 M91.5426T0.73_2 91.54256279 91.54240369 91.54277264 0.731105241 0.719619038 0.740223688 No_result_found_in_bank_inhouse +M92T44_4 M92.0422T0.73_4 92.04223131 92.04170109 92.04266365 0.730426367 0.719190073 0.741649227 No_result_found_in_bank_inhouse +M93T44_2 M92.5414T0.73_2 92.54143846 92.54117204 92.54164932 0.731001561 0.71907488 0.743036275 No_result_found_in_bank_inhouse +M93T50 M92.9809T0.83 92.98087971 92.98067672 92.98628673 0.829214089 0.716853215 0.839011855 No_result_found_in_bank_inhouse +M95T1089 M95.0856T18.15 95.08556421 95.08469332 95.08609146 18.14711592 17.75127901 18.34476003 No_result_found_in_bank_inhouse +M97T54 M97.0287T0.91 97.02866339 97.02835582 97.02918745 0.906906113 0.71480319 1.051919338 No_result_found_in_bank_inhouse +M103T44_1 M102.5529T0.73_1 102.5529262 102.5525005 102.5534304 0.72731488 0.71060521 0.743224753 No_result_found_in_bank_inhouse +M103T379 M103.0547T6.31 103.0546944 103.0540088 103.0550394 6.31384122 6.295430393 6.583060824 No_result_found_in_bank_inhouse +M104T72 M104.0532T1.2 104.053163 104.0527859 104.0536414 1.201962596 1.185349378 1.756951144 No_result_found_in_bank_inhouse +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 "0.0003493#104.07061#0.185790668#1.16#2#88#?-aminobutyric acid #C4H9NO2#C4 H10 O2 N#104.07061#100#1.16#104.07067#0.577|0.0003493#104.07061#0.265790668#1.24#32#487#DL-3-Aminoisobutyric acid#C4H9NO2#C4H10NO2#104.07061#100#1.24#104.07046#-1.441|0.0003493#104.07061#0.285790668#1.26#34#727#N,N-Dimethylglycine#C4H9NO2#C4H10NO2#104.07061##1.26#104.07074#1.249|0.0003493#104.07061#0.275790668#1.25#36#974# L-2-Aminobutyric acid (L-?-Aminobutyric acid)#C4H9NO2#C4H10NO2#104.07061#100#1.25#104.07075#1.345|0.0003493#104.07061#0.295790668#1.27#37#671#2-Aminoisobutyric acid (2-Methylalanine) #C4H9NO2#C4H10NO2#104.07061#100#1.27#104.07071#0.961" +M104T53 M104.1073T0.88 104.1073413 104.1069582 104.1075372 0.882282894 0.865913422 1.225418306 No_result_found_in_bank_inhouse +M105T44_1 M105.0039T0.73_1 105.0038616 105.0035529 105.0042138 0.732382417 0.719670589 0.746202325 No_result_found_in_bank_inhouse +M105T504 M105.0339T8.41 105.0338573 105.0333108 105.0342504 8.407256522 8.39241126 8.43971505 No_result_found_in_bank_inhouse +M107T50 M106.9508T0.83 106.9507877 106.950593 106.9509195 0.831829239 0.811885833 0.839011855 No_result_found_in_bank_inhouse +M109T50 M108.9488T0.83 108.9487839 108.948377 108.9614225 0.831173263 0.729752055 0.842822022 No_result_found_in_bank_inhouse +M109T55 M109.0284T0.91 109.0284379 109.0282036 109.0287272 0.914924254 0.89849849 1.096084391 0.0000279#109.02841#0.385075746#1.3#56#596#p-Benzoquinone#C6H4O2#C6H5O2#109.02841##1.3#109.0286#1.743 +M110T44_2 M110.0085T0.73_2 110.0085412 110.0081043 110.0087629 0.728326425 0.06975948 0.736305359 No_result_found_in_bank_inhouse +M111T44_1 M111.0097T0.73_1 111.0097231 111.0095385 111.0099035 0.728541649 0.7140022 0.736248417 No_result_found_in_bank_inhouse +M112T44_1 M111.5578T0.73_1 111.5578035 111.5573578 111.5582554 0.728430002 0.713509976 0.737858694 No_result_found_in_bank_inhouse +M112T44_2 M112.0061T0.73_2 112.0060947 111.9945133 112.0062804 0.728405124 0.713713896 1.20028094 No_result_found_in_bank_inhouse +M113T72_1 M113.0209T1.2_1 113.0208604 113.0205096 113.0346765 1.204136132 1.181783669 1.564268802 No_result_found_in_bank_inhouse +M114T57 M114.0661T0.95 114.0660852 114.0658655 114.0662767 0.948372485 0.931222802 0.976448001 0.0001048#114.06619#0.251627515#1.2#36#997#Creatinine#C4H7N3O#C4H8N3O#114.06619##1.2#114.06601#-1.578 +M115T59 M115.0169T0.99 115.0169462 115.0169429 115.0169551 0.985069604 0.86853194 0.987651933 No_result_found_in_bank_inhouse +M115T57 M115.0694T0.95 115.0693528 115.0691206 115.0696085 0.948488808 0.935208397 1.102772708 No_result_found_in_bank_inhouse +M115T46 M115.0866T0.77 115.0865517 115.0863245 115.0868958 0.769320286 0.762019057 0.788807854 No_result_found_in_bank_inhouse +M116T59 M116.0706T0.98 116.0705711 116.0703612 116.0709954 0.982326636 0.418500791 1.533368142 "0.0000339#116.070605#0.077673364#1.06#13#136#5-Hydroxylysine [M+H-CH5ON]+##C5 H10 O2 N#116.070605#41.29#1.06#116.07072#0.991|0.0000389#116.07061#0.307673364#1.29#7#21#Proline#C5H9NO2#C5H10NO2#116.07061##1.29#116.07059#-0.172" +M117T59 M117.0739T0.98 117.0739457 117.0736861 117.074127 0.983670517 0.973970387 1.239771792 No_result_found_in_bank_inhouse +M119T72 M119.0493T1.2 119.0493333 119.0449593 119.0498125 1.201745095 0.930142256 1.217318983 No_result_found_in_bank_inhouse +M119T71 M119.0896T1.18 119.0896123 119.0893832 119.0898441 1.179683638 0.906609929 1.916858657 No_result_found_in_bank_inhouse +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329#120.06552#0.286605755#1.19#6#31#Threonine#C4H9NO3#C4H10NO3#120.06552#100#1.19#120.06566#1.166|0.0000329#120.06552#0.246605755#1.15#9#20#L-Homoserine#C4H9NO3#C4H10NO3#120.06552#100#1.15#120.06561#0.75|0.0000329#120.06552#0.296605755#1.2#42#471#D-allo-Threonine#C4H9NO3#C4H10NO3#120.06552#100#1.2#120.06563#0.916 +M120T379 M120.0808T6.31 120.080829 120.0802759 120.081206 6.312471286 5.751584427 6.583060824 "0.000053#120.080776#0.167528714#6.48#8#27#Phenylalanine [M+H-CH2O2]+##C8 H10 N#120.080776#100#6.48#120.08076#-0.133" +M120T188 M120.0808T3.13 120.0808169 120.0805092 120.0810384 3.131370806 2.567454841 4.00389628 No_result_found_in_bank_inhouse +M121T57 M121.0719T0.94 121.0719303 121.0712581 121.0723493 0.943010977 0.750163862 2.785677794 No_result_found_in_bank_inhouse +M121T379 M121.0842T6.31 121.0841766 121.0836054 121.0846506 6.312312159 5.733805035 6.583060824 No_result_found_in_bank_inhouse +M123T72 M123.0442T1.2 123.0442355 123.0438976 123.0554021 1.201966358 1.18980647 1.221205891 No_result_found_in_bank_inhouse +M124T43 M124.0242T0.72 124.0242432 124.0239279 124.0245221 0.724883529 0.713114707 0.733886843 No_result_found_in_bank_inhouse +M125T710 M125.096T11.84 125.0959669 125.0955454 125.09645 11.83846999 11.81100914 11.85606521 No_result_found_in_bank_inhouse +M127T55 M127.0389T0.91 127.0389127 127.0380613 127.0395561 0.914222408 0.897378747 1.541460742 No_result_found_in_bank_inhouse +M128T44_2 M128.0195T0.73_2 128.0194748 128.0190625 128.0196903 0.729090556 0.713713896 0.737871985 No_result_found_in_bank_inhouse +M128T619 M128.0253T10.32 128.0253397 128.0248842 128.0257595 10.31785716 10.30448362 10.33371558 No_result_found_in_bank_inhouse +M129T58 M129.0658T0.96 129.0657956 129.065536 129.0660399 0.961916681 0.946901857 1.367917454 No_result_found_in_bank_inhouse +M130T456 M130.0651T7.6 130.0651076 130.0644977 130.065529 7.602533929 7.265797982 7.659595904 "0.0000184#130.065126#1.877466071#9.48#49#1107#N-acetyl-DL-tryptophan [M+H-C4H7O3N]+##C9 H8 N#130.065126#21.36#9.48#130.0652#0.569" +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 "0.0001228#132.07676#0.311377877#1.29#25#694#Creatine#C4H9N3O2#C4H10N3O2#132.07676##1.29#132.07661#-1.136|0.0041428#132.08078#0.331377877#1.31#32#665#(-)-Nicotine [M+H-CH5N]+##C9 H10 N#132.08078#33.12#1.31#132.08061#-1.287|0.0041428#132.08078#0.341377877#1.32#36#910#(+-)-Nicotine [M+H-CH5N]+##C9 H10 N#132.08078#32.03#1.32#132.0807#-0.606" +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 "0.0001076#132.10191#1.128981068#1.38#33#993#6-Aminocaproic acid#C6H13NO2#C6H14NO2#132.10191##1.38#132.10187#-0.303|0.0001076#132.10191#1.061018932#3.57#41#1003#L-Norleucine#C6H12NO2#C6H13NO2#132.10191#100#3.57#132.10199#0.606|0.0001076#132.10191#1.338981068#1.17#65#817#Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+##C6 H14 O2 N#132.10191#24.75#1.17#132.10194#0.227|0.0001176#132.10192#0.538981068#1.97#2#25#Isoleucine#C6H13NO2#C6 H14 O2 N#132.10192#100#1.97#132.10193#0.076|0.0001176#132.10192#0.761018932#3.27#2#25#Isoleucine#C6H13NO2#C6 H14 O2 N#132.10192#100#3.27#132.10193#0.076|0.0001176#132.10192#1.081018932#3.59#4#34#Leucine#C6H13NO2#C6H14NO2#132.10192#100#3.59#132.10201#0.681" +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 "0.0001097#132.10191#0.818687547#1.38#33#993#6-Aminocaproic acid#C6H13NO2#C6H14NO2#132.10191##1.38#132.10187#-0.303|0.0001097#132.10191#1.371312453#3.57#41#1003#L-Norleucine#C6H12NO2#C6H13NO2#132.10191#100#3.57#132.10199#0.606|0.0001097#132.10191#1.028687547#1.17#65#817#Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+##C6 H14 O2 N#132.10191#24.75#1.17#132.10194#0.227|0.0001197#132.10192#0.228687547#1.97#2#25#Isoleucine#C6H13NO2#C6 H14 O2 N#132.10192#100#1.97#132.10193#0.076|0.0001197#132.10192#1.071312453#3.27#2#25#Isoleucine#C6H13NO2#C6 H14 O2 N#132.10192#100#3.27#132.10193#0.076|0.0001197#132.10192#1.391312453#3.59#4#34#Leucine#C6H13NO2#C6H14NO2#132.10192#100#3.59#132.10201#0.681" +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 "0.0000155#132.10191#0.177966991#1.38#33#993#6-Aminocaproic acid#C6H13NO2#C6H14NO2#132.10191##1.38#132.10187#-0.303|0.0000155#132.10191#0.032033009#1.17#65#817#Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+##C6 H14 O2 N#132.10191#24.75#1.17#132.10194#0.227|0.0000255#132.10192#0.767966991#1.97#2#25#Isoleucine#C6H13NO2#C6 H14 O2 N#132.10192#100#1.97#132.10193#0.076" +M133T59 M133.0798T0.98 133.0798295 133.079487 133.0802017 0.980012004 0.964471289 0.993302341 No_result_found_in_bank_inhouse +M133T46 M133.0971T0.77 133.0971227 133.096862 133.0973549 0.767049589 0.76066411 0.779960941 "0.0000173#133.09714#0.292950411#1.06#13#136#5-Hydroxylysine [M+H-CH2O]+##C5 H13 O2 N2#133.09714#100#1.06#133.09714#0|0.0000353#133.097158#0.292950411#1.06#13#163#Ornithine#C5H12N2O2#C5H13N2O2#133.097158##1.06#133.09714#-0.135" +M133T149 M133.1052T2.49 133.1051619 133.1048465 133.1054452 2.488454501 2.132992742 3.017168711 No_result_found_in_bank_inhouse +M133T72 M133.1053T1.2 133.1052524 133.1049607 133.1054775 1.201962596 1.18980647 1.497789312 No_result_found_in_bank_inhouse +M134T499 M134.0599T8.32 134.0599254 134.0541415 134.0603816 8.322583587 8.300899211 8.806834037 0.0001146#134.06004#0.337416413#8.66#47#1148#5-Hydroxyindole#C8H7NO#C8H8NO#134.06004##8.66#134.06#-0.298|0.0001546#134.06008#0.297416413#8.62#21#297#4-Hydroxyindole#C8H7NO#C8H8NO#134.06008##8.62#134.06001#-0.522 +M134T58 M134.0811T0.97 134.0810971 134.0807227 134.08149 0.966201835 0.948184199 1.216213807 No_result_found_in_bank_inhouse +M135T596 M134.5463T9.94 134.5462651 134.5459372 134.5467762 9.940837574 9.924642069 9.957814725 No_result_found_in_bank_inhouse +M136T57 M136.048T0.95 136.0480083 136.0422204 136.0482801 0.946226174 0.930898808 1.132470882 No_result_found_in_bank_inhouse +M136T72 M136.0758T1.2 136.0757889 136.0753567 136.0762163 1.201020795 1.18980647 1.226849759 "0.0000979#136.075691#1.048979205#2.25#7#36#Tyrosine [M+H-CH2O2]+##C8 H10 O N#136.075691#18.19#2.25#136.07578#0.654" +M137T347 M137.0457T5.78 137.0456859 137.0452181 137.0462171 5.778880122 5.733442802 6.194929943 "0.0001011#137.045787#0.401119878#6.18#6#54#Inosine frag [M+H-C5H8O4]+##C5 H5 O N4#137.045787#100#6.18#137.04576#-0.197" +M138T62 M137.5972T1.03 137.5971647 137.5968074 137.597437 1.032381743 1.014814986 1.171062054 No_result_found_in_bank_inhouse +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 "0.0008618#138.05496#0.330638673#1.31#28#748#Trigonelline#C7H7NO2#C7H8NO2#138.05496##1.31#138.0548#-1.159|0.0008618#138.05496#0.340638673#1.32#36#988#2-Pyridylacetic acid#C7H7NO2#C7H8NO2#138.05496##1.32#138.05482#-1.014|0.0008618#138.05496#0.320638673#1.3#38#1009#4-Pyridylacetic acid#C7H7NO2#C7H8NO2#138.05496#100#1.3#138.05482#-1.014|0.0008618#138.05496#0.380638673#1.36#39#1012#3-Pyridylacetic acid#C7H7NO2#C7H8NO2#138.05496##1.36#138.05495#-0.072|0.0009018#138.055#0.260638673#1.24#40#979#3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+##C7 H8 O2 N#138.055#8.3#1.24#138.05499#-0.072" +M143T472 M142.5437T7.86 142.5437466 142.5432452 142.5441711 7.860003282 7.735799185 7.918079734 No_result_found_in_bank_inhouse +M143T634 M143.054T10.57 143.0539944 143.0531838 143.0546052 10.56914617 10.54742013 10.68129351 No_result_found_in_bank_inhouse +M144T596 M143.5516T9.94 143.5515874 143.5511833 143.5520279 9.940685158 9.927729279 9.957814725 No_result_found_in_bank_inhouse +M144T62 M144.1018T1.04 144.1018435 144.1014345 144.1021618 1.040873686 1.018102172 1.511834846 "0.0000565#144.1019#1.969126314#3.01#40#1011#1-Aminocyclohexanecarboxylic acid#C7H13NO2#C7H14NO2#144.1019#100#3.01#144.10201#0.763|0.0000665#144.10191#0.299126314#1.34#47#1110#Stachydrine#C7H13NO2#C7H14NO2#144.10191##1.34#144.10171#-1.388" +M145T55 M145.0494T0.91 145.0494306 145.049016 145.0497337 0.911518218 0.897378747 1.353607281 "0.0001044#145.049535#0.368481782#1.28#4#113#Alpha-D-Aminoadipic acid [M+H-NH3]+##C6 H9 O4#145.049535#19.36#1.28#145.04964#0.724" +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 "0.0001329#146.06004#1.392852565#6.21#4#50#L-Kynurenine[M+H-CH5NO2]+##C9 H8 O N#146.06004#27.37#6.21#146.06007#0.205|0.0001329#146.06004#0.597147435#8.2#17#239#5-Hydroxyindoleacetic acid [M+H-NH3]+##C9 H8 O N#146.06004#100#8.2#146.06006#0.137|0.0001329#146.06004#0.267147435#7.87#57#615#Quinaldic acid [M+HCO]+##C9 H8 O N#146.06004#64.6#7.87#146.06007#0.205|0.0032371#146.06341#0.567147435#8.17#22#318#N-Acetyl-D-penicillamine [M+H-CH2O2]+##C6 H12 O N S#146.06341##8.17#146.06348#0.479" +M146T72 M146.0811T1.21 146.081126 146.0807244 146.081534 1.20581414 0.764428195 1.732994434 No_result_found_in_bank_inhouse +M146T60 M146.1174T0.99 146.1174404 146.1065273 146.1177729 0.993861259 0.979072439 1.194058093 No_result_found_in_bank_inhouse +M146T424 M146.1175T7.06 146.1174625 146.1167751 146.1179718 7.061041894 6.651068977 7.194597361 No_result_found_in_bank_inhouse +M147T46 M147.1127T0.77 147.1127462 147.1125023 147.1208486 0.767426044 0.76066411 0.997302725 0.0000638#147.11281#0.302573956#1.07#5#23#Lysine#C6H14N2O2#C6H15N2O2#147.11281#30.6#1.07#147.11275#-0.408 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 "0.0000867#148.06044#0.275808137#1.19#3#128#D-Glutamate #C5H9NO4#C5H10NO4#148.06044#100#1.19#148.06051#0.473|0.0000867#148.06044#0.505808137#1.42#37#955#N-Acetyl-DL-serine#C5H9NO4#C5H10NO4#148.06044#100#1.42#148.06045#0.068|0.0001267#148.06048#0.215808137#1.13#15#222#L-Glutamic acid#C5H9NO4#C5H10NO4#148.06048#100#1.13#148.06035#-0.878|0.0001267#148.06048#0.265808137#1.18#19#270#N-Methyl-D-aspartic acid (NMDA)#C5H9NO4 #C5H10NO4 #148.06048##1.18#148.06035#-0.878|0.0001267#148.06048#0.355808137#1.27#26#734#O-Acetyl-L-serine#C5H9NO4#C5H10NO4#148.06048##1.27#148.06052#0.27" +M148T71 M148.0968T1.19 148.0967789 148.0963982 148.0971259 1.186633969 0.880643261 1.859759639 No_result_found_in_bank_inhouse +M149T379 M149.0596T6.31 149.0596317 149.0589226 149.0601285 6.309661339 5.680489194 6.583060824 No_result_found_in_bank_inhouse +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 "0.003298#150.054955#0.113429165#1.32#18#255#Pyridoxal [M+H-H2O]+##C8 H8 O2 N#150.054955#100#1.32#150.05498#0.167|0.003298#150.054955#0.143429165#1.35#44#1130#4-Carboxyphenylglycine [M+H-CH2O2]+##C8 H8 O2 N#150.054955#46.98#1.35#150.05492#-0.233|0.000077#150.05833#0.473429165#1.68#8#28#Methionine#C5H11NO2S#C5H12NO2S#150.05833#100#1.68#150.05824#-0.6|0.000077#150.05833#0.603429165#1.81#45#1095#S-ethyl-L-cysteine#C5H11NO2S#C5H12NO2S#150.05833#23.61#1.81#150.05835#0.133" +M151T43 M151.0352T0.72 151.0351545 151.0348849 151.0354502 0.723329081 0.554651754 0.736836321 "0.0038455#151.039#0.516670919#1.24#40#1029#4-Hydroxy-D-phenylglycine [M+H-NH3]+##C8 H7 O3#151.039#100#1.24#151.03899#-0.066|0.0038455#151.039#0.516670919#1.24#40#979#3,5-Dihydroxy-phenylglycine [M+H-NH3O]+##C8 H7 O3#151.039#100#1.24#151.03896#-0.265" +M152T634 M152.0164T10.57 152.0164196 152.0160819 152.0168474 10.56871511 10.54876091 10.58443372 No_result_found_in_bank_inhouse +M152T43_2 M152.0366T0.72_2 152.0366063 152.0363008 152.0368814 0.724614761 0.710217846 0.732966539 No_result_found_in_bank_inhouse +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 "0.0001276#152.0706#0.361449065#1.65#40#982#2-Phenylglycine#C8H9NO2#C8H10NO2#152.0706#100#1.65#152.07057#-0.197|0.0001326#152.070605#0.131449065#1.42#17#232#Pyridoxine [M+H-H2O]+##C8 H10 O2 N#152.070605#43.22#1.42#152.07068#0.493|0.0001376#152.07061#0.421449065#1.71#22#268#3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+##C8 H10 O2 N#152.07061#32.12#1.71#152.07066#0.329|0.0001376#152.07061#1.301449065#2.59#22#268#3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+##C8 H10 O2 N#152.07061#30.02#2.59#152.07066#0.329" +M153T43 M153.0328T0.72 153.032828 153.0325463 153.0404578 0.723991312 0.711651606 1.206570835 No_result_found_in_bank_inhouse +M153T72 M153.0658T1.2 153.0657637 153.0654158 153.0663833 1.202202546 1.000561811 1.62302212 No_result_found_in_bank_inhouse +M154T43 M154.0354T0.72 154.0353778 154.0348644 154.0360303 0.722405568 0.710664647 0.738024753 No_result_found_in_bank_inhouse +M155T47 M155.0791T0.79 155.0790662 155.0787006 155.0793869 0.790426082 0.78104521 0.80199492 No_result_found_in_bank_inhouse +M156T50 M156.0767T0.83 156.0767489 156.0763355 156.0771285 0.833807556 0.807996004 1.354815303 "0.0000011#156.07675#0.266192444#1.1#5#22#Histidine#C6H9N3O2#C6 H10 O2 N3#156.07675#100#1.1#156.07672#-0.192" +M157T596 M156.5595T9.93 156.559462 156.5589456 156.5601545 9.933603758 9.828796145 9.949056375 No_result_found_in_bank_inhouse +M157T710 M157.0697T11.84 157.069715 157.0692639 157.0701911 11.83773123 11.81563038 11.98448219 No_result_found_in_bank_inhouse +M158T459 M158.1175T7.66 158.1174918 158.1170536 158.1179889 7.657129716 7.625183769 7.673060144 No_result_found_in_bank_inhouse +M158T71 M158.1175T1.19 158.1175183 158.1171215 158.1180476 1.186780632 1.051163084 1.319658097 No_result_found_in_bank_inhouse +M159T55 M159.0764T0.92 159.0763615 159.07602 159.0768037 0.915895913 0.906087014 0.931570936 "0.0000575#159.076419#0.294104087#1.21#8#91#L-Citrulline [M+H-NH3]+##C6 H11 O3 N2#159.076419#55.46#1.21#159.07642#0.006" +M159T456 M159.0916T7.6 159.0916138 159.0906173 159.0922169 7.598377645 7.374203945 7.659595904 "0.0000612#159.091675#0.108377645#7.49#20#289#DL-Tryptophan [M+H-CH2O2]+##C10 H11 N2#159.091675#3.32#7.49#159.09164#-0.22|0.0000612#159.091675#1.881622355#9.48#49#1107#N-acetyl-DL-tryptophan [M+H-C3H4O3]+##C10 H11 N2#159.091675#33.7#9.48#159.09166#-0.094" +M160T503 M160.1331T8.39 160.1331224 160.1323298 160.1336578 8.385891589 8.039123605 8.407893301 No_result_found_in_bank_inhouse +M161T49_2 M161.1285T0.82_2 161.1284626 161.1279226 161.1366746 0.820765319 0.798674032 1.189098831 No_result_found_in_bank_inhouse +M163T55_1 M163.06T0.91_1 163.0600211 163.0594684 163.0603499 0.911697787 0.897378747 1.20252125 No_result_found_in_bank_inhouse +M163T498 M163.0991T8.3 163.0991004 163.0986958 163.0994464 8.303418289 8.283995485 8.323739141 No_result_found_in_bank_inhouse +M164T634 M163.5673T10.57 163.56732 163.5665093 163.5679854 10.57001024 10.53687583 10.67832978 No_result_found_in_bank_inhouse +M165T151 M165.0546T2.51 165.0545553 165.0540919 165.0549511 2.509510133 2.289197092 2.610901944 "0.0000657#165.054621#0.259510133#2.25#7#36#Tyrosine [M+H-NH3]+##C9H9O3#165.054621#12.29#2.25#165.05473#0.66|0.0000657#165.054621#1.289510133#1.22#45#1126#3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+##C9 H9 O3#165.054621#100#1.22#165.05458#-0.248" +M165T43 M165.0509T0.72 165.0508832 165.0505868 165.0512795 0.720107719 0.711058858 0.732868594 "0.0037378#165.054621#1.529892281#2.25#7#36#Tyrosine [M+H-NH3]+##C9H9O3#165.054621#12.29#2.25#165.05473#0.66|0.0037378#165.054621#0.499892281#1.22#45#1126#3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+##C9 H9 O3#165.054621#100#1.22#165.05458#-0.248" +M166T596 M165.5648T9.93 165.5648269 165.5644187 165.5658292 9.934833173 9.840607911 9.94948171 No_result_found_in_bank_inhouse +M166T710 M166.075T11.84 166.0750172 166.0746195 166.0755253 11.83957014 11.82752283 11.85556481 No_result_found_in_bank_inhouse +M166T379 M166.0862T6.31 166.0861795 166.0854568 166.0866783 6.309715317 5.751584427 6.583060824 0.0000805#166.08626#0.170284683#6.48#8#27#Phenylalanine#C9H11NO2#C9H12NO2#166.08626#95.63#6.48#166.08611#-0.903 +M166T188 M166.0862T3.13 166.0861863 166.0857806 166.0864734 3.134205867 2.518760848 3.646635561 "0.0000687#166.086255#1.774205867#1.36#13#165#Epinephrine (Adrenaline) [M+H-H2O]+##C9 H12 O2 N#166.086255#100#1.36#166.08624#-0.09|0.0000687#166.086255#1.784205867#1.35#14#190#DL-normetanephrine [M+H-H2O]+##C9 H12 O2 N#166.086255#100#1.35#166.08618#-0.452" +M167T379 M167.0895T6.31 167.0895285 167.0887913 167.0900711 6.309813729 5.751584427 6.583060824 No_result_found_in_bank_inhouse +M167T188 M167.0895T3.13 167.0895316 167.0892182 167.0899413 3.126810602 2.567454841 3.712332349 No_result_found_in_bank_inhouse +M168T379 M168.0917T6.31 168.0916751 168.0911114 168.092465 6.310090531 6.286261082 6.583060824 No_result_found_in_bank_inhouse +M169T72 M169.0356T1.21 169.0355714 169.0351863 169.0358893 1.205164082 1.180526764 1.769898244 "0.0000086#169.03558#0.634835918#1.84#19#274#Uric acid#C5H4N4O3#C5H5N4O3#169.03558##1.84#169.03543#-0.887|0.0000086#169.03558#1.874835918#3.08#19#274#Uric acid#C5H4N4O3#C5H5N4O3#169.03558##3.08#169.03564#0.355" +M169T471 M169.0858T7.85 169.08585 169.0848387 169.0863374 7.854381419 7.716046831 8.226970133 No_result_found_in_bank_inhouse +M170T715 M169.5492T11.92 169.54917 169.5486451 169.5497383 11.92340211 11.8960575 11.93701814 No_result_found_in_bank_inhouse +M170T710 M169.5943T11.84 169.5942874 169.5930214 169.5947332 11.83631424 11.81092007 11.85504459 No_result_found_in_bank_inhouse +M170T43 M170.0661T0.72 170.066114 170.0608795 170.0666828 0.723329081 0.708675278 0.881674764 No_result_found_in_bank_inhouse +M171T73_2 M171.0628T1.22_2 171.0628167 171.0623494 171.0632306 1.22070797 1.205410335 1.255599033 No_result_found_in_bank_inhouse +M171T596 M171.1015T9.94 171.1015108 171.1007415 171.1019391 9.936075582 9.919610796 9.949488682 "0.0000602#171.101571#0.116075582#9.82#21#295#Azelaic acid [M+H-H2O]+##C9 H15 O3#171.101571#100#9.82#171.10144#-0.766" +M171T634 M171.1015T10.57 171.1015427 171.1010306 171.1022172 10.57391364 10.53889989 10.76277451 "0.0000283#171.101571#0.75391364#9.82#21#295#Azelaic acid [M+H-H2O]+##C9 H15 O3#171.101571#100#9.82#171.10144#-0.766" +M171T710 M171.1016T11.84 171.1015631 171.1010645 171.1022164 11.8354332 11.81092007 11.98767643 "0.0000369#171.1016#0.8145668#12.65#30#1030#Dimethyl suberate [M+H-CH4O]+##C9 H15 O3#171.1016#46.98#12.65#171.10152#-0.468" +M173T502 M172.5494T8.37 172.5494435 172.5489804 172.5501081 8.371800059 8.355647039 8.391985668 No_result_found_in_bank_inhouse +M173T634 M172.5726T10.57 172.572631 172.5722062 172.5730849 10.56810934 10.53889989 10.68160065 No_result_found_in_bank_inhouse +M176T417 M176.0739T6.95 176.073882 176.0731841 176.0744002 6.954484104 6.493040398 7.107767343 "0.003272#176.07061#1.805515896#8.76#49#1147#Indoxyl acetate#C10H9NO2#C10H10NO2#176.07061##8.76#176.07053#-0.454" +M176T55 M176.1029T0.92 176.1029333 176.1026148 176.1032363 0.915556599 0.903662245 1.147092646 0.0000367#176.10297#0.294443401#1.21#8#91#L-Citrulline#C6H13N3O3#C6H14N3O3#176.10297#100#1.21#176.10297#0 +M177T48 M177.061T0.79 177.0609941 177.0605752 177.0613593 0.792380461 0.780214408 0.800736837 "0.0008359#177.06183#0.427619539#1.22#51#425#Allantoic acid#C4H8N4O4#C4H9N4O4#177.06183##1.22#177.0618#-0.169" +M178T710_1 M177.583T11.84_1 177.5829873 177.5818896 177.5837433 11.83938604 11.81100914 12.04914326 No_result_found_in_bank_inhouse +M178T50 M178.0587T0.83 178.0587028 178.0532376 178.0591677 0.832427223 0.800266064 1.178573693 No_result_found_in_bank_inhouse +M178T710_2 M178.0847T11.84_2 178.0846791 178.0842798 178.0852014 11.83638732 11.81388154 11.8514368 No_result_found_in_bank_inhouse +M180T504 M180.0655T8.4 180.0654749 180.0646085 180.0660086 8.398456942 8.385293845 8.423790902 "0.0000451#180.06552#0.058456942#8.34#2#117#Hippuric acid#C9H9NO3#C9H10NO3#180.06552#1.66#8.34#180.06551#-0.056|0.0000451#180.06552#1.388456942#7.01#45#1127#3-succinoylpyridine#C9H9NO3#C9H10NO3#180.06552##7.01#180.06538#-0.777" +M181T715_1 M181.0572T11.92_1 181.0571779 181.0566902 181.0575774 11.92338422 11.8950964 11.93775091 No_result_found_in_bank_inhouse +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000334#181.072#0.802279623#7.44#40#981#Theophylline#C7H8N4O2#C7H9N4O2#181.072##7.44#181.07192#-0.442|0.0000434#181.07201#0.822279623#7.46#27#358#paraxanthine#C7H8N4O2#C7H9N4O2#181.07201##7.46#181.07187#-0.773|0.0000434#181.07201#0.392279623#7.03#39#1004#Theobromine#C7H8N4O2#C7H9N4O2#181.07201##7.03#181.07195#-0.331 +M181T715_2 M181.086T11.92_2 181.0859792 181.0851084 181.0864844 11.92017026 11.89658915 11.93770989 "0.0000592#181.08592#0.51017026#11.41#63#783#4-Phenoxybutyric acid#C10H11O3 #C10H12O3 #181.08592#8.21#11.41#181.0858#-0.663" +M182T502 M181.5549T8.37 181.5548555 181.554346 181.5555317 8.369582987 8.355650813 8.383898946 No_result_found_in_bank_inhouse +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 "0.000045#182.08117#0.256941601#2.25#7#36#Tyrosine#C9H11NO3#C9H12NO3#182.08117#100#2.25#182.08138#1.153|0.000045#182.08117#0.863058399#3.37#43#1050#L-Threo-3-Phenylserine (DL-3-Phenylserine)#C9H11NO3#C9H12NO3#182.08117#100#3.37#182.08139#1.208|0.000045#182.08117#1.286941601#1.22#45#1126#3-Amino-3-(4-hydroxyphenyl)propanoic#C9H11NO3#C9H12NO3#182.08117#2.26#1.22#182.08122#0.275" +M182T72 M182.0811T1.2 182.0811264 182.0807803 182.08146 1.199428583 1.181976652 1.432873542 0.0000436#182.08117#1.050571417#2.25#7#36#Tyrosine#C9H11NO3#C9H12NO3#182.08117#100#2.25#182.08138#1.153|0.0000436#182.08117#0.020571417#1.22#45#1126#3-Amino-3-(4-hydroxyphenyl)propanoic#C9H11NO3#C9H12NO3#182.08117#2.26#1.22#182.08122#0.275 +M182T451 M182.0751T7.51 182.0751414 182.0746599 182.081472 7.514793829 7.029409277 7.53251232 No_result_found_in_bank_inhouse +M183T151 M183.0845T2.51 183.084467 183.0840759 183.0848981 2.508738093 2.374599273 2.604629849 0.001853#183.08632#1.318738093#1.19#41#978#D-Mannitol#C6H14O6#C6H15O6#183.08632#100#1.19#183.08643#0.601|0.001853#183.08632#1.298738093#1.21#69#1187#Dulcitol#C6H16O6#C6H15O6#183.08632#52.02#1.21#183.08638#0.328 +M185T412 M185.1284T6.86 185.1284409 185.1279166 185.1289802 6.861022288 6.7837921 6.929036009 No_result_found_in_bank_inhouse +M185T433 M185.1284T7.22 185.1284419 185.1279828 185.1290032 7.216218752 7.203371597 7.231717686 No_result_found_in_bank_inhouse +M186T58 M185.5405T0.97 185.5404908 185.5400347 185.5409493 0.965899549 0.948184199 1.125752993 No_result_found_in_bank_inhouse +M187T710_2 M186.5883T11.84_2 186.5883077 186.5877014 186.5889521 11.83876704 11.81092007 12.0500737 No_result_found_in_bank_inhouse +M187T60 M187.0577T1 187.0576896 187.0573715 187.0580879 1.004004374 0.994801519 1.249566934 No_result_found_in_bank_inhouse +M187T710_3 M187.0893T11.84_3 187.0893373 187.0885831 187.0898143 11.83922472 11.81100914 11.85857004 No_result_found_in_bank_inhouse +M187T471 M187.0964T7.85 187.096422 187.0957091 187.0969339 7.853601174 7.498093887 7.880925951 No_result_found_in_bank_inhouse +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 "0.0000069#188.070605#1.914545398#9.51#16#221#Indolelactic acid [M+H-H2O]+##C11 H10 O2 N#188.070605#19.5#9.51#188.07085#1.303|0.0000069#188.070605#0.105454602#7.49#20#289#DL-Tryptophan [M+H-NH3]+##C11 H10 O2 N#188.070605#100#7.49#188.07054#-0.346|0.0000069#188.070605#1.884545398#9.48#49#1107#N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+##C11 H10 O2 N#188.070605#39.39#9.48#188.07062#0.08|0.0000119#188.07061#0.225454602#7.37#22#292#L-Tryptophan [M+H-NH3]+##C11 H10 O2 N#188.07061#100#7.37#188.07048#-0.691" +M189T456 M189.0739T7.6 189.0739427 189.0731092 189.0806254 7.595930829 7.332010127 7.835231025 No_result_found_in_bank_inhouse +M190T716 M190.0625T11.93 190.0624957 190.0620973 190.0631824 11.92560098 11.90138313 11.9404351 No_result_found_in_bank_inhouse +M190T456 M190.0764T7.6 190.0763901 190.0758344 190.0769725 7.599197591 7.471109206 7.613926529 No_result_found_in_bank_inhouse +M191T47 M191.0767T0.79 191.0766599 191.0764737 191.0770756 0.789192217 0.781918712 0.802044897 No_result_found_in_bank_inhouse +M192T69 M192.0325T1.15 192.0324573 192.0245093 192.0329338 1.152326884 0.923575017 1.233472687 No_result_found_in_bank_inhouse +M192T369 M192.0655T6.15 192.0655266 192.0647428 192.066074 6.146406935 5.998670202 6.168672163 "0.0000066#192.06552#0.063593065#6.21#4#50#L-Kynurenine [M+H-NH3]+##C10 H10 O3 N#192.06552#28.91#6.21#192.06544#-0.417|0.0033734#192.0689#1.573593065#7.72#36#904#N-Acetyl-L-methionine#C7H13NO3S#C7H14NO3S#192.0689#100#7.72#192.06901#0.573" +M195T489 M195.0876T8.15 195.0876292 195.0869296 195.0882398 8.151226195 8.136786078 9.692524136 0.0000308#195.08766#0.111226195#8.04#38#884#Caffeine#C8H10N4O2#C8H11N4O2#195.08766##8.04#195.08781#0.769 +M196T489 M196.0907T8.15 196.0907026 196.0902372 196.0912521 8.149724338 8.137153038 8.183282916 No_result_found_in_bank_inhouse +M197T482 M197.1284T8.03 197.1283941 197.1274945 197.1290684 8.028923294 7.59897382 8.066768712 "0.0000559#197.12845#0.841076706#8.87#27#472#d-Desthiobiotin [M+H-H2O]+##C10 H17 O2 N2#197.12845#60.91#8.87#197.12856#0.558" +M199T44 M198.94T0.73 198.9400063 198.9394157 198.940447 0.72633491 0.711741883 0.734370795 No_result_found_in_bank_inhouse +M200T817 M200.1064T13.62 200.1063512 200.10597 200.1067641 13.62390395 13.59991371 13.64199255 No_result_found_in_bank_inhouse +M201T549 M201.1121T9.14 201.1121094 201.1114116 201.1126187 9.143640822 8.982480102 9.418716807 No_result_found_in_bank_inhouse +M202T504 M202.0475T8.4 202.0474676 202.0466041 202.04812 8.398894619 8.386507146 8.410806302 No_result_found_in_bank_inhouse +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 "0.0000123#203.052609#0.248205204#1.16#9#76#Myo-inositol [M+Na]+##C6 H12 O6 Na#203.052609#100#1.16#203.05275#0.694|0.0000133#203.05261#0.278205204#1.19#2#112#D-Mannose [M+Na]+##C6H12O6Na#203.05261##1.19#203.0529#1.428|0.0000133#203.05261#0.278205204#1.19#67#1180#L-(-)-Sorbose##C6 H12 O6 Na#203.05261##1.19#203.05276#0.739" +M203T71 M203.139T1.19 203.1390428 203.1386452 203.1431447 1.186991272 0.711895628 1.319658097 No_result_found_in_bank_inhouse +M204T55 M204.0561T0.91 204.0560753 204.0555829 204.0629374 0.913070427 0.897378747 1.212331828 No_result_found_in_bank_inhouse +M204T537 M204.123T8.94 204.1230343 204.1225168 204.1234735 8.944051345 8.93126158 8.955889728 No_result_found_in_bank_inhouse +M205T55 M205.0573T0.91 205.0573067 205.0567173 205.0675846 0.912123103 0.89801612 0.935446973 No_result_found_in_bank_inhouse +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 "0.0000308#205.097154#1.885330098#9.48#49#1107#N-acetyl-DL-tryptophan [M+H-C2H2O]+##C11 H13 O2 N2#205.097154#7.1#9.48#205.09711#-0.215|0.0000368#205.09716#0.104669902#7.49#20#289#DL-Tryptophan#C11H12N2O2#C11H13N2O2#205.09716#52.79#7.49#205.09709#-0.341|0.0000368#205.09716#0.224669902#7.37#22#292#L-Tryptophan #C11H12N2O2#C11H13N2O2#205.09716#78.24#7.37#205.0973#0.683" +M205T471 M205.1068T7.86 205.1068236 205.0986372 205.1072805 7.857512885 7.784790687 7.897885499 No_result_found_in_bank_inhouse +M206T456 M206.1004T7.6 206.1003913 206.0994164 206.1009281 7.595373139 7.316743694 7.659595904 No_result_found_in_bank_inhouse +M207T456 M207.1028T7.6 207.1027787 207.1016952 207.1034719 7.597849351 7.322996342 7.659595904 No_result_found_in_bank_inhouse +M207T413 M207.1104T6.88 207.1104362 207.1098283 207.1110412 6.880479167 6.789543965 7.227351943 No_result_found_in_bank_inhouse +M209T369 M209.0921T6.15 209.0920641 209.091224 209.0927345 6.145819738 5.644930024 6.477444283 0.0000059#209.09207#0.064180262#6.21#4#50#L-Kynurenine#C10H12N2O3#C10H13N2O3#209.09207#100#6.21#209.09215#0.383 +M209T201 M209.0921T3.35 209.092072 209.0916974 209.092438 3.348720488 2.942752664 3.851361464 No_result_found_in_bank_inhouse +M209T817 M209.112T13.62 209.1119586 209.1106734 209.1178234 13.62447662 13.31328039 13.64670189 No_result_found_in_bank_inhouse +M210T496 M210.0437T8.27 210.0437419 210.0431043 210.0444213 8.265283968 8.246416221 8.283535983 No_result_found_in_bank_inhouse +M211T596 M211.0941T9.94 211.0941237 211.0936764 211.0947174 9.938418217 9.919610796 9.952024435 No_result_found_in_bank_inhouse +M211T496 M211.094T8.27 211.0940195 211.0932913 211.0947858 8.265606318 8.257202507 8.296435032 No_result_found_in_bank_inhouse +M211T531 M211.1441T8.85 211.1440774 211.143484 211.1447185 8.8450946 8.354968917 9.061368755 No_result_found_in_bank_inhouse +M214T61 M214.0513T1.02 214.0512904 214.0507364 214.0517055 1.016854663 0.979650215 1.165060633 No_result_found_in_bank_inhouse +M215T496 M215.0226T8.26 215.0225923 215.0220093 215.0234428 8.264673347 8.25043087 8.288579293 No_result_found_in_bank_inhouse +M215T596 M215.1278T9.93 215.1277512 215.1267722 215.1285585 9.930360123 9.825681097 10.12137965 No_result_found_in_bank_inhouse +M217T71 M217.1546T1.19 217.1546162 217.1542074 217.1549823 1.185592943 1.179021662 1.285172097 No_result_found_in_bank_inhouse +M219T565 M219.1227T9.41 219.1227016 219.1219699 219.1233518 9.413312838 8.978564085 9.460841042 No_result_found_in_bank_inhouse +M221T817 M220.6196T13.62 220.619614 220.6191094 220.6202673 13.62295582 13.59248015 13.64199255 No_result_found_in_bank_inhouse +M223T715 M223.0965T11.92 223.0964795 223.0936701 223.0971186 11.91913493 11.67492501 12.11580312 No_result_found_in_bank_inhouse +M223T56 M223.0925T0.93 223.0924754 223.0920516 223.0928961 0.932529144 0.918453109 0.954799385 No_result_found_in_bank_inhouse +M223T450 M223.1078T7.49 223.1078228 223.1069442 223.1085338 7.492448761 7.1350241 7.509849879 No_result_found_in_bank_inhouse +M225T43 M224.9902T0.72 224.9902413 224.9897098 224.9907564 0.720578903 0.71096315 0.734936204 No_result_found_in_bank_inhouse +M226T43 M225.987T0.72 225.9869922 225.9863763 225.9876388 0.719576896 0.711058858 0.733190903 No_result_found_in_bank_inhouse +M227T49 M226.9514T0.82 226.9514393 226.9511208 226.951749 0.816910622 0.80750798 0.830211765 No_result_found_in_bank_inhouse +M227T456 M227.0792T7.6 227.0791612 227.0785121 227.0800785 7.597660581 7.322996342 7.642503502 No_result_found_in_bank_inhouse +M227T471 M227.089T7.85 227.0890208 227.0879782 227.0896246 7.854254011 7.716046831 7.897885499 "0.0041458#227.084875#0.595745989#8.45#7#62#Biotin frag [M+H-H2O]+##C10 H15 O2 N2 S#227.084875#78.9#8.45#227.08492#0.198" +M227T519 M227.1279T8.66 227.1278956 227.1267647 227.1286414 8.655642092 8.537315602 8.768086538 No_result_found_in_bank_inhouse +M228T49 M227.9549T0.82 227.9548982 227.954555 227.955342 0.817452485 0.80750798 0.830211765 No_result_found_in_bank_inhouse +M229T49 M228.9558T0.82 228.9558107 228.9552927 228.9562173 0.81737441 0.809028583 0.830211765 No_result_found_in_bank_inhouse +M229T634 M229.1435T10.57 229.143543 229.1424776 229.1443105 10.56967937 10.54060592 10.67910412 "0.000113#229.14343#1.03032063#11.6#67#1190#9,12-dioxo-dodecanoic acid#C12H22O4#C12H21O4#229.14343#5.72#11.6#229.14334#-0.393" +M229T72 M229.1547T1.2 229.1546815 229.1541675 229.1553425 1.195992463 1.181323491 1.529779582 No_result_found_in_bank_inhouse +M230T817 M229.6061T13.62 229.6060563 229.6048736 229.6066897 13.62198435 13.59457994 13.63967067 No_result_found_in_bank_inhouse +M230T64 M230.0958T1.07 230.0957983 230.0953322 230.0962932 1.072214273 1.052201214 1.148162211 0.0000183#230.09578#0.277785727#1.35#29#541#Ergothioneine#C9H15N3O2S#C9H16N3O2S#230.09578#100#1.35#230.09591#0.565 +M230T634 M230.147T10.57 230.1469692 230.1458249 230.1477363 10.56921826 10.54258456 10.67910412 No_result_found_in_bank_inhouse +M231T430 M231.1704T7.16 231.1703618 231.1691237 231.1710978 7.159629658 6.985881402 7.246550193 No_result_found_in_bank_inhouse +M231T395 M231.1704T6.58 231.1703749 231.1697104 231.1710796 6.583363533 6.431110359 6.673744084 No_result_found_in_bank_inhouse +M232T431 M232.1544T7.19 232.1543841 232.1533646 232.154949 7.185206557 6.668637434 7.213105609 "0.0000441#232.15434#0.155206557#7.03#44#1134#(R)-Butyryl carnitine #C11H21NO4#C11H22NO4#232.15434##7.03#232.15438#0.172" +M233T596 M233.1384T9.93 233.138379 233.1372476 233.1389362 9.93214905 9.915666143 10.10294024 No_result_found_in_bank_inhouse +M240T44 M239.9666T0.73 239.9665925 239.9661406 239.9670202 0.726792291 0.711577668 0.733190903 No_result_found_in_bank_inhouse +M241T715 M241.107T11.92 241.107019 241.1063313 241.1074452 11.92177021 11.8950964 11.9391733 No_result_found_in_bank_inhouse +M243T50 M242.9254T0.83 242.9254158 242.9250374 242.925716 0.825967792 0.807996004 0.832423873 No_result_found_in_bank_inhouse +M243T676 M243.1593T11.26 243.15927 243.158563 243.1599351 11.26445578 11.15491898 11.37382186 No_result_found_in_bank_inhouse +M245T48 M245.0485T0.79 245.0484622 245.048001 245.0492581 0.792712326 0.783146593 0.80199492 No_result_found_in_bank_inhouse +M245T519 M245.1384T8.66 245.1383727 245.1368828 245.1392971 8.656428135 8.635368454 8.971151048 No_result_found_in_bank_inhouse +M245T503 M245.1861T8.38 245.18605 245.1853724 245.1865757 8.377813767 8.198810398 8.396869865 No_result_found_in_bank_inhouse +M246T489 M246.1701T8.15 246.1700739 246.1690237 246.1707065 8.15356156 7.968367558 8.299047516 No_result_found_in_bank_inhouse +M247T370 M247.1288T6.16 247.1288408 247.1280325 247.1296416 6.162440888 6.139792818 6.183623318 No_result_found_in_bank_inhouse +M247T482 M247.1442T8.04 247.1441714 247.1431981 247.1447777 8.039452123 8.025389641 8.083584254 No_result_found_in_bank_inhouse +M247T634 M247.154T10.57 247.1540459 247.1534962 247.1547682 10.56797232 10.53889989 10.67910412 No_result_found_in_bank_inhouse +M248T482 M248.1475T8.04 248.1474679 248.146765 248.1481152 8.039577553 8.025389641 8.083584254 No_result_found_in_bank_inhouse +M248T634 M248.1575T10.57 248.157459 248.1569904 248.1678713 10.56987805 10.54258456 10.90163286 No_result_found_in_bank_inhouse +M250T804 M250.1147T13.41 250.114671 250.1140253 250.1190472 13.40583886 13.14705715 13.42770145 No_result_found_in_bank_inhouse +M251T800 M251.1278T13.34 251.1277934 251.125503 251.1285213 13.33849926 13.03654668 13.67444232 No_result_found_in_bank_inhouse +M253T76 M253.1183T1.27 253.1183345 253.1178409 253.1189651 1.268729893 1.217141325 1.464564518 No_result_found_in_bank_inhouse +M253T357 M253.1183T5.95 253.118343 253.1176981 253.1190489 5.950357116 5.818139402 5.976187696 "0.000053#253.11829#0.199642884#6.15#33#1037#Ala-Tyr (alanyltyrosine)#C12H16N2O4#C12H17N2O4#253.11829##6.15#253.11848#0.751|0.000053#253.11829#0.240357116#5.71#39#1042#Tyr-Ala (tyrosylalanine)#C12H16N2O4#C12H17N2O4#253.11829#100#5.71#253.11848#0.751" +M254T830 M253.6314T13.83 253.6314212 253.6306805 253.6319338 13.83354225 13.79961708 13.85212814 No_result_found_in_bank_inhouse +M255T596 M255.1204T9.93 255.1204371 255.1192689 255.1209918 9.934107957 9.821688982 10.16911382 No_result_found_in_bank_inhouse +M255T591 M255.1593T9.85 255.1593133 255.1576998 255.1600211 9.847459155 9.708080986 9.860837769 No_result_found_in_bank_inhouse +M257T873 M256.6797T14.55 256.6796722 256.6790607 256.6806569 14.55140731 14.53528529 14.56480713 No_result_found_in_bank_inhouse +M257T830 M257.1223T13.83 257.1223032 257.1146965 257.1232996 13.8342176 13.78919452 14.04730341 No_result_found_in_bank_inhouse +M257T711 M257.1749T11.85 257.1749034 257.1737937 257.1755944 11.84627275 11.80581638 12.0504288 No_result_found_in_bank_inhouse +M258T44 M257.9774T0.73 257.9774387 257.976765 257.9781497 0.728688334 0.714301862 0.738991086 No_result_found_in_bank_inhouse +M258T499 M257.9808T8.32 257.9808396 257.9795156 257.9813556 8.320357105 8.305496105 8.360179935 No_result_found_in_bank_inhouse +M258T710 M258.1783T11.84 258.1782942 258.1773855 258.1790876 11.83811697 11.81092007 12.04446456 No_result_found_in_bank_inhouse +M259T877 M258.6238T14.62 258.6237672 258.6231541 258.6245601 14.61748591 14.58492157 14.63530342 No_result_found_in_bank_inhouse +M259T48 M259.0641T0.8 259.0641222 259.0637222 259.0646987 0.795246686 0.784623593 0.812182033 No_result_found_in_bank_inhouse +M260T930 M259.6315T15.49 259.6314711 259.6307491 259.6321818 15.49497313 15.4773694 15.50667739 No_result_found_in_bank_inhouse +M260T551 M260.1858T9.18 260.1857514 260.1852267 260.1865335 9.182483167 9.167867935 9.197796065 0.0001114#260.18564#0.452483167#8.73#39#1038#Hexanoylcarnitine#C13H25NO4#C13H24NO4#260.18564##8.73#260.18579#0.577 +M261T870 M260.6393T14.49 260.6392641 260.6384305 260.6401064 14.49343182 14.45662981 14.50760074 No_result_found_in_bank_inhouse +M261T55 M261.0113T0.92 261.0112717 261.0108436 261.0117394 0.91577456 0.89823698 1.100104116 No_result_found_in_bank_inhouse +M261T671 M261.1698T11.18 261.1697835 261.1684237 261.1705851 11.18422425 11.15408538 11.37242802 No_result_found_in_bank_inhouse +M261T922 M261.1849T15.36 261.1849244 261.1840242 261.1855669 15.35867075 15.33749377 15.36995187 No_result_found_in_bank_inhouse +M262T55 M262.0147T0.92 262.0146853 262.0134668 262.0154334 0.91557175 0.893283667 1.220840903 No_result_found_in_bank_inhouse +M263T55 M263.0085T0.92 263.0085388 263.0078869 263.0090962 0.915811027 0.897334433 1.090194773 No_result_found_in_bank_inhouse +M263T505 M263.1392T8.41 263.1391628 263.1382631 263.1398802 8.412931261 8.397334203 8.435605903 No_result_found_in_bank_inhouse +M263T519 M263.1489T8.65 263.1489198 263.147817 263.1497455 8.652235396 8.633574045 8.766438274 No_result_found_in_bank_inhouse +M264T1038 M264.1112T17.29 264.1112259 264.1094518 264.1120401 17.29305319 17.28063544 17.3026095 No_result_found_in_bank_inhouse +M264T857 M264.1303T14.28 264.1302964 264.1296502 264.1309211 14.27999275 14.25323893 14.44454956 No_result_found_in_bank_inhouse +M264T634 M264.1806T10.56 264.1805971 264.1799 264.1812626 10.56386177 10.54245597 10.67832978 No_result_found_in_bank_inhouse +M265T502 M265.1184T8.37 265.1183972 265.1173437 265.1189233 8.371247764 8.358355808 8.384190547 0.0001272#265.11827#0.101247764#8.27#48#1122#Phenylacetyl-L-glutamine#C13H16N2O4#C13H17N2O4#265.11827##8.27#265.11844#0.641|0.0000972#265.1183#0.788752236#9.16#30#413#Acetyl-N-formyl-5-methoxykynurenamine#C13H15N2O4#C13H16N2O4#265.1183#89.71#9.16#265.11831#0.038 +M265T894 M265.1434T14.9 265.1434387 265.1426069 265.144053 14.90061261 14.86677432 14.91575487 No_result_found_in_bank_inhouse +M266T877 M266.1063T14.62 266.1062718 266.1046629 266.1070742 14.61575596 14.58312438 14.63557247 No_result_found_in_bank_inhouse +M266T502 M266.1217T8.37 266.1216754 266.1204476 266.122577 8.372857815 8.359243316 8.384190547 No_result_found_in_bank_inhouse +M267T853 M266.6393T14.22 266.6393058 266.6380597 266.6400795 14.22239241 14.01044095 14.5723827 No_result_found_in_bank_inhouse +M267T496 M267.0427T8.26 267.0427163 267.04093 267.043468 8.261354618 7.821578599 8.281375455 No_result_found_in_bank_inhouse +M267T854 M267.1411T14.23 267.1410689 267.1403243 267.1418258 14.22524976 14.20269139 14.38982291 No_result_found_in_bank_inhouse +M268T877 M267.6102T14.62 267.6101792 267.6086435 267.611024 14.61594485 14.58684168 14.63467245 No_result_found_in_bank_inhouse +M268T910_1 M267.6471T15.17_1 267.6471299 267.6456371 267.6477531 15.17063633 14.88886743 15.35791126 No_result_found_in_bank_inhouse +M268T910_2 M268.1488T15.17_2 268.1487804 268.1471911 268.1494159 15.17349179 14.89570122 15.18999735 No_result_found_in_bank_inhouse +M268T479 M268.1544T7.98 268.1544071 268.1536116 268.1548319 7.982056926 7.828834958 7.997423465 No_result_found_in_bank_inhouse +M268T1217 M268.2186T20.28 268.2185522 268.2164974 268.2195174 20.28028204 20.26165001 20.36770197 No_result_found_in_bank_inhouse +M269T930 M268.6179T15.49 268.6179297 268.6170222 268.6185344 15.49229465 15.47579345 15.50572121 No_result_found_in_bank_inhouse +M269T911 M268.6497T15.18 268.6497083 268.6487644 268.6506184 15.17836528 15.14747072 15.19625559 No_result_found_in_bank_inhouse +M269T347 M269.0881T5.78 269.0881395 269.0874635 269.0892344 5.780178151 5.604256673 6.194929943 0.0000795#269.08806#0.399821849#6.18#6#54#Inosine#C10H12N4O5#C10H13N4O5#269.08806#7.95#6.18#269.08823#0.632 +M269T634 M269.1361T10.57 269.1360885 269.1348423 269.1368593 10.57006173 10.54258456 10.67688456 No_result_found_in_bank_inhouse +M269T800 M269.1384T13.34 269.1383565 269.1374295 269.1389855 13.33966478 13.30808632 13.35709086 No_result_found_in_bank_inhouse +M269T1088 M269.2263T18.14 269.2263472 269.224588 269.2269654 18.14124234 18.13198642 18.15160872 No_result_found_in_bank_inhouse +M270T1088 M270.2297T18.14 270.2297179 270.227825 270.2303412 18.14014698 18.12833961 18.15313015 No_result_found_in_bank_inhouse +M271T1065 M271.1191T17.74 271.1190704 271.1171577 271.1197908 17.74261783 17.72791856 17.75423857 No_result_found_in_bank_inhouse +M271T887 M271.1381T14.78 271.1380884 271.136847 271.138748 14.77688557 14.74150125 14.79487439 No_result_found_in_bank_inhouse +M272T887 M271.6398T14.78 271.6398063 271.639045 271.6405167 14.78062941 14.74837997 14.79487439 No_result_found_in_bank_inhouse +M272T880 M271.6584T14.67 271.6583506 271.6568169 271.6595848 14.67478182 14.63778011 14.69549376 No_result_found_in_bank_inhouse +M273T933 M272.6661T15.55 272.6660776 272.6654033 272.6670314 15.55086218 15.53390265 15.57067333 No_result_found_in_bank_inhouse +M273T591 M273.1698T9.85 273.1697706 273.1684945 273.1705991 9.845305508 9.698177533 9.862198151 No_result_found_in_bank_inhouse +M273T672 M273.1698T11.19 273.1697808 273.1685433 273.1704952 11.19281865 11.17195735 11.58426864 No_result_found_in_bank_inhouse +M274T853 M274.1217T14.22 274.1217243 274.1204143 274.1225425 14.22352329 14.18941964 14.40674758 No_result_found_in_bank_inhouse +M274T591 M274.1733T9.85 274.1733311 274.1726191 274.173876 9.84692026 9.835838424 9.861622811 No_result_found_in_bank_inhouse +M275T853 M274.6242T14.22 274.6241561 274.6234016 274.6252878 14.21903988 14.18941964 14.38677487 No_result_found_in_bank_inhouse +M275T895 M275.1297T14.92 275.1297346 275.1280787 275.13206 14.92207171 14.88403515 15.19851302 No_result_found_in_bank_inhouse +M275T711 M275.1854T11.85 275.1853531 275.1840404 275.1863732 11.84603221 11.80581638 12.04819679 No_result_found_in_bank_inhouse +M276T853 M275.6258T14.22 275.6258054 275.6242465 275.6267107 14.22283153 14.18941964 14.54661477 No_result_found_in_bank_inhouse +M276T854 M275.6449T14.23 275.6448973 275.6437801 275.6463946 14.22522466 14.08086527 14.55299087 No_result_found_in_bank_inhouse +M276T60 M276.1191T0.99 276.1190928 276.1180884 276.1196356 0.991669215 0.979650215 1.172261222 No_result_found_in_bank_inhouse +M276T710 M276.1888T11.83 276.188824 276.1883031 276.1895796 11.83364745 11.80966632 12.03329047 No_result_found_in_bank_inhouse +M277T911_1 M276.6336T15.18_1 276.6336166 276.6318114 276.6346123 15.17609651 14.9056223 15.19966432 No_result_found_in_bank_inhouse +M277T911_2 M276.6528T15.18_2 276.6528057 276.6514706 276.6535997 15.17670958 14.91466148 15.19621488 No_result_found_in_bank_inhouse +M277T55 M276.9852T0.91 276.9851713 276.9843019 276.9862108 0.91471068 0.897455653 0.93196364 No_result_found_in_bank_inhouse +M277T60 M277.1223T0.99 277.1222795 277.1216122 277.1229878 0.993612268 0.982041675 1.085472426 No_result_found_in_bank_inhouse +M277T911_3 M277.1545T15.18_3 277.1544605 277.1528611 277.155422 15.17735981 14.92331953 15.19621488 No_result_found_in_bank_inhouse +M277T710 M277.191T11.83 277.1910431 277.1904641 277.1915669 11.83408649 11.80966632 11.8514368 No_result_found_in_bank_inhouse +M279T840 M278.6394T14 278.6393603 278.6386873 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No_result_found_in_bank_inhouse +M450T541_2 M450.1734T9.02_2 450.1733728 450.1725171 450.1741541 9.016676506 9.0039908 9.029777192 No_result_found_in_bank_inhouse +M450T858 M450.2997T14.3 450.2996912 450.2985344 450.3008643 14.29986933 14.15989929 14.69249552 No_result_found_in_bank_inhouse +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 "0.0001063#450.32138#0.06782933#13.05#16#215#glycodeoxycholate#C26H43NO5#C26H44NO5#450.32138#53.08#13.05#450.32123#-0.333|0.0001063#450.32138#0.14217067#12.84#23#336#glycochenodeoxycholic acid#C26H43NO5#C26H44NO5#450.32138#5.4#12.84#450.32172#0.755|0.0000863#450.3214#1.26217067#11.72#30#1040#Glycoursodeoxycholic acid#C26H41NO5#C26H44NO5#450.3214#5.11#11.72#450.32181#0.91" +M451T541 M450.5074T9.02 450.5074327 450.5064171 450.5084473 9.016876793 9.006166559 9.031441909 No_result_found_in_bank_inhouse +M451T858 M450.8014T14.3 450.8013548 450.8000717 450.8022698 14.30028672 14.19447595 14.59279678 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No_result_found_in_bank_inhouse +M709T845 M709.4709T14.09 709.4708829 709.4693174 709.4723797 14.09098167 14.0391216 14.40606836 No_result_found_in_bank_inhouse +M710T571_1 M709.777T9.51_1 709.7770065 709.7741003 709.7785346 9.514277016 8.962230611 9.529990799 No_result_found_in_bank_inhouse +M710T571_2 M710.278T9.52_2 710.2779789 710.2708652 710.279835 9.515764998 9.500043959 9.592407464 No_result_found_in_bank_inhouse +M711T571_1 M710.7758T9.52_1 710.7757804 710.7698605 710.7779553 9.517631712 9.503823259 9.577702798 No_result_found_in_bank_inhouse +M711T571_2 M711.273T9.52_2 711.2730427 711.2687333 711.2768496 9.518529439 9.506410097 9.562834676 No_result_found_in_bank_inhouse +M718T571_1 M717.7605T9.51_1 717.7604876 717.7587232 717.7618464 9.514684648 9.500043959 9.529990799 No_result_found_in_bank_inhouse +M718T571_2 M718.2614T9.52_2 718.2614388 718.25369 718.2628904 9.517554187 9.503823259 9.620731514 No_result_found_in_bank_inhouse +M719T888 M718.5313T14.8 718.5312558 718.5295786 718.533045 14.80144055 14.70378716 15.01581024 No_result_found_in_bank_inhouse +M719T48 M718.9202T0.8 718.9202453 718.9185794 718.9218541 0.800180814 0.791968452 0.813989956 No_result_found_in_bank_inhouse +M719T571_2 M719.2633T9.52_2 719.2633139 719.2556202 719.2658984 9.520170553 9.502986439 9.608171958 No_result_found_in_bank_inhouse +M720T571 M719.7615T9.52 719.7614926 719.7579174 719.7648468 9.519694019 9.503694406 9.549603445 No_result_found_in_bank_inhouse +M721T571_1 M720.7677T9.51_1 720.7677325 720.7650713 720.7696604 9.513486437 9.503823259 9.527725518 No_result_found_in_bank_inhouse +M721T571_2 M721.2693T9.51_2 721.26927 721.2663511 721.2720033 9.514525718 9.500043959 9.530651048 No_result_found_in_bank_inhouse +M723T889 M723.4865T14.81 723.4865363 723.4854149 723.488004 14.8138894 14.70906754 14.91752299 No_result_found_in_bank_inhouse +M725T571 M725.243T9.51 725.2429866 725.2409885 725.2444395 9.514684648 9.500043959 9.529990799 No_result_found_in_bank_inhouse +M726T571_1 M725.7449T9.52_1 725.744877 725.7380113 725.7467441 9.515764998 9.502986439 9.800006518 No_result_found_in_bank_inhouse +M727T571_1 M726.7471T9.52_1 726.7470589 726.7415139 726.7490484 9.515354115 9.503823259 9.575297964 No_result_found_in_bank_inhouse +M727T571_2 M727.2481T9.52_2 727.2480604 727.2423166 727.2503957 9.517005189 9.506224357 9.560794832 No_result_found_in_bank_inhouse +M728T571 M727.7472T9.52 727.7471909 727.7446539 727.7493324 9.515842225 9.506224357 9.529998246 No_result_found_in_bank_inhouse +M729T571_1 M728.7506T9.52_1 728.750575 728.7485526 728.7525515 9.516713124 9.501723285 9.529990799 No_result_found_in_bank_inhouse +M729T571_2 M729.2511T9.52_2 729.2511339 729.2467522 729.2542138 9.52020283 9.503694406 9.544095351 No_result_found_in_bank_inhouse +M730T571_1 M729.7482T9.52_1 729.7481832 729.7459828 729.7507347 9.516513321 9.503694406 9.529990799 No_result_found_in_bank_inhouse +M730T571_2 M730.2481T9.52_2 730.2481047 730.2459398 730.2511552 9.51878899 9.505167976 9.529998246 No_result_found_in_bank_inhouse +M733T511 M733.3319T8.51 733.3319063 733.3296875 733.3342861 8.510964247 8.496052597 9.121366852 No_result_found_in_bank_inhouse +M734T511_1 M733.8333T8.51_1 733.8333411 733.8311231 733.8352391 8.510917218 8.496052597 8.726771786 No_result_found_in_bank_inhouse +M734T511_2 M734.3347T8.51_2 734.3346974 734.3331701 734.33667 8.510720394 8.496052597 8.73974379 No_result_found_in_bank_inhouse +M735T511_1 M734.836T8.51_1 734.8359696 734.8346333 734.8374502 8.510368105 8.496052597 8.523104305 No_result_found_in_bank_inhouse +M735T48 M734.9764T0.8 734.976371 734.9739389 734.9783689 0.797934828 0.788793902 0.80992264 No_result_found_in_bank_inhouse +M735T511_2 M735.3371T8.51_2 735.3370718 735.3359905 735.3391059 8.510026993 8.496393716 8.521680161 No_result_found_in_bank_inhouse +M736T571 M736.2336T9.51 736.2335973 736.2307686 736.235352 9.514117285 9.502986439 9.531717891 No_result_found_in_bank_inhouse +M737T571_1 M736.7344T9.52_1 736.7344486 736.7321943 736.7371797 9.518324654 9.503823259 9.532883573 No_result_found_in_bank_inhouse +M737T49_1 M736.8576T0.81_1 736.8576091 736.8563381 736.8584075 0.813770821 0.799589856 0.820405104 No_result_found_in_bank_inhouse +M737T571_2 M737.235T9.52_2 737.2349553 737.2296054 737.2377939 9.521493188 9.504729726 9.570187044 No_result_found_in_bank_inhouse +M737T49_2 M737.3593T0.81_2 737.3592666 737.3576398 737.3606652 0.813648501 0.799981302 0.822624118 No_result_found_in_bank_inhouse +M738T49 M737.8601T0.81 737.8600697 737.8584993 737.8617896 0.813673213 0.799622487 0.821514468 No_result_found_in_bank_inhouse +M744T571 M744.2169T9.52 744.2169215 744.2142189 744.2196165 9.516765245 9.504510523 9.531717891 No_result_found_in_bank_inhouse +M744T511 M744.3223T8.51 744.3223244 744.3208993 744.3245168 8.511083544 8.496052597 8.522349696 No_result_found_in_bank_inhouse +M745T571 M744.7183T9.52 744.7183135 744.7141267 744.7206058 9.5194317 9.502180143 9.556173531 No_result_found_in_bank_inhouse +M745T511 M744.8239T8.51 744.8238923 744.8216116 744.8254243 8.510666176 8.496832488 8.522349696 No_result_found_in_bank_inhouse +M749T839 M748.5419T13.98 748.5419379 748.5398074 748.5438207 13.98183905 13.88954955 14.1252379 No_result_found_in_bank_inhouse +M752T511 M752.3056T8.51 752.3056393 752.3040555 752.3075845 8.509220963 8.496052597 8.522349696 No_result_found_in_bank_inhouse +M753T511 M752.8069T8.51 752.8069489 752.8053445 752.8091948 8.511714335 8.496901927 8.522349696 No_result_found_in_bank_inhouse +M753T48 M752.914T0.8 752.914015 752.9117465 752.9156157 0.799916611 0.79278091 0.813877258 No_result_found_in_bank_inhouse +M763T880 M762.5573T14.67 762.5573299 762.5551882 762.5588724 14.66803821 14.62289814 14.92943757 No_result_found_in_bank_inhouse +M763T910_1 M762.9802T15.17_1 762.980241 762.9759069 762.9823667 15.17179271 15.15337347 15.18596371 No_result_found_in_bank_inhouse +M763T910_2 M763.4819T15.17_2 763.4818729 763.4794808 763.483603 15.1725464 15.15128705 15.18575712 No_result_found_in_bank_inhouse +M769T507_1 M768.851T8.44_1 768.850967 768.8489408 768.8530038 8.443836684 8.428903739 8.460841683 No_result_found_in_bank_inhouse +M769T507_2 M769.3524T8.44_2 769.3523783 769.3497953 769.3538551 8.444438047 8.428369975 8.461104396 No_result_found_in_bank_inhouse +M770T910 M770.4629T15.17 770.4628795 770.4598977 770.4653542 15.17169577 15.14591604 15.18586731 No_result_found_in_bank_inhouse +M771T49_1 M770.8511T0.81_1 770.8510734 770.8499447 770.8522455 0.812956351 0.801604816 0.822624118 No_result_found_in_bank_inhouse +M771T910_1 M770.9646T15.17_1 770.9645561 770.9614574 770.9668053 15.17164891 15.14928826 15.1874143 No_result_found_in_bank_inhouse +M771T49_2 M771.353T0.81_2 771.3530324 771.351681 771.3542913 0.813741614 0.799276515 0.822624118 No_result_found_in_bank_inhouse +M771T910_2 M771.4662T15.17_2 771.4661892 771.4640143 771.467918 15.17057746 15.14487149 15.19203534 No_result_found_in_bank_inhouse +M772T49 M771.8542T0.81 771.8541695 771.8530154 771.8558248 0.81372158 0.801838647 0.820784486 No_result_found_in_bank_inhouse +M772T910_1 M771.9669T15.17_1 771.9668888 771.9640649 771.968824 15.17178783 15.14532224 15.18596371 No_result_found_in_bank_inhouse +M772T910_2 M772.4685T15.17_2 772.4684737 772.465572 772.4705677 15.17062883 15.14737177 15.18596371 No_result_found_in_bank_inhouse +M773T49 M772.8554T0.81 772.8554347 772.8532513 772.8574748 0.814385659 0.80199492 0.830211765 No_result_found_in_bank_inhouse +M773T910 M772.9674T15.17 772.9673814 772.9644552 772.9703291 15.16950899 15.14532224 15.18548731 No_result_found_in_bank_inhouse +M787T48 M786.9076T0.8 786.9076412 786.9046106 786.9096953 0.800259494 0.79451928 0.814461695 No_result_found_in_bank_inhouse +M803T48 M802.9636T0.8 802.9635667 802.9616109 802.9658615 0.79794948 0.788363552 0.809979785 No_result_found_in_bank_inhouse +M805T49_1 M804.8451T0.81_1 804.8451299 804.8437302 804.8465956 0.813627177 0.799185448 0.820405104 No_result_found_in_bank_inhouse +M805T49_2 M805.3468T0.81_2 805.3468246 805.3455549 805.3485106 0.813810199 0.798270225 0.822467977 No_result_found_in_bank_inhouse +M806T49 M805.8477T0.81 805.8477025 805.8461178 805.849985 0.813310906 0.800180814 0.820784486 No_result_found_in_bank_inhouse +M821T48 M820.9015T0.8 820.9015336 820.8998669 820.9032893 0.800266064 0.795336362 0.813004818 No_result_found_in_bank_inhouse +M839T49_1 M838.8385T0.81_1 838.838494 838.8374881 838.839587 0.812985226 0.801604816 0.820784486 No_result_found_in_bank_inhouse +M839T49_2 M839.3406T0.81_2 839.3406038 839.3392072 839.3424226 0.813882738 0.799541594 0.820405104 No_result_found_in_bank_inhouse +M840T49 M839.8417T0.81 839.8417176 839.8399071 839.8432981 0.813822917 0.798858159 0.822624118 No_result_found_in_bank_inhouse +M841T49 M840.8427T0.81 840.8426604 840.8401539 840.8447869 0.81391906 0.800259494 0.82347196 No_result_found_in_bank_inhouse +M873T49_1 M872.8327T0.81_1 872.8326512 872.8310157 872.8343822 0.81383536 0.80120064 0.820784486 No_result_found_in_bank_inhouse +M873T49_2 M873.3345T0.81_2 873.3345426 873.3321435 873.3365315 0.813909243 0.799276515 0.820784486 No_result_found_in_bank_inhouse +M907T49_1 M906.826T0.81_1 906.8259696 906.8246204 906.8276035 0.813422632 0.801604816 0.822624118 No_result_found_in_bank_inhouse +M907T49_2 M907.3282T0.81_2 907.3281711 907.3261356 907.3304328 0.813340135 0.800076625 0.821671171 No_result_found_in_bank_inhouse +M908T49 M907.8291T0.81 907.8291343 907.8256346 907.8309124 0.81367609 0.801914949 0.821671171 No_result_found_in_bank_inhouse +M941T49_1 M940.8201T0.81_1 940.8201149 940.8184435 940.8221021 0.813984514 0.799589856 0.820784486 No_result_found_in_bank_inhouse +M941T49_2 M941.3222T0.81_2 941.322154 941.3199127 941.3247557 0.812926882 0.79920775 0.820765319 No_result_found_in_bank_inhouse +M975T49 M974.814T0.81 974.8139803 974.8120588 974.8158344 0.813619804 0.798858159 0.820765319 No_result_found_in_bank_inhouse diff -r be582bcd6585 -r 52798007c6b2 test-data/outXls_test2.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outXls_test2.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,57 @@ +MzQuery MzDelta_Query-Bank(0.005Da) MzBank ENTRY NAME FORMULA MASS PATHWAYS SOURCE MODE TISSUES +422.0849114 0.0024114 422.0825 C00689 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C02591 Sucrose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C02995 Maltose 6'-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C04534 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C05396 Lactose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C16688 Sucrose-6-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C16689 poly-cis-Polyprenyl diphosphate longer by one C5 unit C11H22O7P2 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C16690 5-L-Glutamyl-D-glutamyl-peptide C10H16N3O6R 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C16691 DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine C10H16N5O8P 422.0825 NA KEGG NA NA +422.0849114 0.0024114 422.0825 C18050 beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate C12H23O14P 422.0825 NA KEGG NA NA +422.0849114 0.0023704 422.082541 MJ059635 1,1'-Di-myo-inosityl phosphate C12H23O14P 422.082541 NA MeJP NA NA +422.0849114 0.0023694 422.082542 MJ059636 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA +422.0849114 0.0023694 422.082542 MJ059637 Lactose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA +422.0849114 0.0023694 422.082542 MJ059638 Maltose 6'-phosphate C12H23O14P 422.082542 NA MeJP NA NA +422.0849114 0.0023694 422.082542 MJ059639 Sugar 1-phosphate C12H23O14P 422.082542 NA MeJP NA NA +422.0849114 0.0023694 422.082542 MetaCyc03484 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA +422.0849114 0.0023694 422.082542 MetaCyc03485 maltose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA +422.0849114 0.0023694 422.082542 MetaCyc03486 trehalose 6-phosphate [α,α-trehalose 6-phosphate;] C12H23O14P1 422.082542 4484-88-2 metacyc NA NA +422.0849114 0.0023694 422.082542 MetaCyc03487 sucrose-6-phosphate [sucrose 6F-phosphate;sucrose-6-P;] C12H23O14P1 422.082542 NA metacyc NA NA +422.0849114 0.0023694 422.082542 MetaCyc03488 lactose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA +422.0849114 0.0023694 422.082542 MetaCyc03489 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA +422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB01124 HMDB NA NA +422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB06789 HMDB NA NA +422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 HMDB01124 PFEM_hmdb_metabocards_official NA NA +422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 HMDB06789 PFEM_hmdb_metabocards_official NA NA +422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA +422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA +422.0849114 0.0000114 422.0849 C10077 Mangiferin C19H18O11 422.0849 NA KEGG NA NA +422.0849114 0.0000114 422.0849 C10089 Norswertianolin C19H18O11 422.0849 NA KEGG NA NA +422.0849114 0.0000114 422.0849 C10095 Tripteroside C19H18O11 422.0849 NA KEGG NA NA +422.0849114 0.0000114 422.0849 C16979 Isomangiferin C19H18O11 422.0849 NA KEGG NA NA +422.0849114 0.0000004 422.084911 MJ059640 1,2,6,8-Tetrahydroxyxanthone; 1-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059641 1,2,6,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059642 1,3,5,6-Tetrahydroxyxanthone; 3-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059643 1,3,5,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059644 1,3,6,7-Tetrahydroxyxanthone; 6-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059645 2-Glucosyl-1,3,5,6-tetrahydroxyxanthone C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059646 Chrysograyanone C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059647 Dilatatin C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059648 Isomangiferin C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059649 Mangiferin C19H18O11 422.084911 NA MeJP NA NA +422.0849114 0.0000004 422.084911 MJ059650 Nigricanside C19H18O11 422.084911 NA MeJP NA NA +18.0105647 0.0000057 18.010559 HMDB02111 Water H2O 18.010559 NA HMDB2010 NA NA +18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 http://www.hmdb.ca/metabolites/HMDB02111 HMDB NA NA +18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 HMDB02111 PFEM_hmdb_metabocards_official NA NA +18.0105647 0.0000007 18.010564 MJ000004 Water H2O 18.010564 NA MeJP NA NA +18.0105647 0.0000007 18.010564 MJ000005 H2O H2O 18.010564 NA MeJP NA NA +18.0105647 0.0000003 18.010565 MetaCyc00008 H2O [H20;hydrogen oxide;water;] H2O1 18.010565 7732-18-5 metacyc NA NA +18.0105647 0.0000353 18.0106 C00001 H2O H2O 18.0106 NA KEGG NA NA +535.3181236 0.0036066 535.314517 MJ078445 Labiatamide A C29H45NO8 535.314517 NA MeJP NA NA +535.3181236 0.0036066 535.314517 MJ078446 Neoline; O8,O14-Di-Ac, O1-Me C29H45NO8 535.314517 NA MeJP NA NA +535.3181236 0.0036066 535.314517 MJ078447 Zygadenine; O3-Ac C29H45NO8 535.314517 NA MeJP NA NA +209.987659 0.000604 209.987055 MJ008190 Zinc(II) propanoate C6H10O4Zn 209.987055 NA MeJP NA NA +98.952389 No_match_in_bank NA NA NA NA NA NA NA NA +199.951068 0.003776 199.947292 MJ006975 3-Bromo-4-hydroxybenzaldehyde C7H5BrO2 199.947292 NA MeJP NA NA +199.951068 0.003776 199.947292 MJ006976 3-Bromobenzoic acid C7H5BrO2 199.947292 NA MeJP NA NA diff -r be582bcd6585 -r 52798007c6b2 test-data/outXls_test3.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outXls_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1673 @@ +MASS_Submit DELTA_mass(0.005Da) MASS_Result RT_Submit DELTA_RT(2) RT_Result Name M composition M+H Mth M+H % intensit? TR Mexp Delta ppm +50.5155205 no results found +53.01826709 no results found +53.51892313 no results found +54.0170892 no results found +55.01752664 no results found +55.05392711 no results found +56.04919616 no results found +58.06481402 0.00031598 58.06513 0.97424725 0.27575275 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+ C3 H8 N 58.06513 20.4 1.25 58.06501 -2.067 +58.06481402 0.00031598 58.06513 0.97424725 0.29575275 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+ C3 H8 N 58.06513 8.94 1.27 58.06539 4.478 +60.08047202 no results found +61.03933248 no results found +62.02349536 no results found +62.04269848 no results found +62.5241145 no results found +63.02234513 no results found +66.01854141 no results found +67.02125277 no results found +68.0198844 no results found +69.06960696 no results found +69.06960366 no results found +70.06486297 no results found +71.02885559 no results found +71.52936931 no results found +72.0277046 no results found +72.080525 0.0002509 72.0807759 1.192687703 0.137312297 1.33 4 30 Valine [M+H-CH2O2]+ C4 H10 N 72.0807759 10.88 1.33 72.08085 1.028 +72.080525 0.000255 72.08078 1.192687703 0.192687703 1 3 82 Putrescine frag [M+H-NH3]+ C4 H10 N 72.08078 7.02 1 72.08067 -1.526 +73.02816318 no results found +73.08392969 no results found +73.53153658 no results found +74.02344902 no results found +74.03227879 no results found +74.53041274 no results found +76.02667257 no results found +76.03912315 0.00018685 76.03931 1.201514537 0.081514537 1.12 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 +76.03912315 0.00018685 76.03931 1.201514537 0.328485463 1.53 22 308 N-Acetylglycine C2 H6 O2 N 76.03931 73.12 1.53 76.03937 0.789 +80.03428949 no results found +80.53402889 no results found +82.01371157 no results found +82.53704 no results found +82.94472992 no results found +83.03770321 no results found +83.06026508 no results found +83.53594503 no results found +84.01130645 no results found +84.08066016 0.00011574 84.0807759 1.195085609 0.134914391 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +84.08066556 0.00011034 84.0807759 0.768295039 0.561704961 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +85.02831867 no results found +86.09640088 0.00002512 86.096426 2.513968545 0.543968545 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +86.09640088 0.00002512 86.096426 2.513968545 0.756031455 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +86.09640088 0.00002512 86.096426 2.513968545 1.076031455 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +86.09640088 0.00002512 86.096426 2.513968545 1.483968545 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +86.09640088 0.00002912 86.09643 2.513968545 1.056031455 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +86.09640314 0.00002286 86.096426 2.203960297 0.233960297 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +86.09640314 0.00002286 86.096426 2.203960297 1.066039703 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +86.09640314 0.00002286 86.096426 2.203960297 1.386039703 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +86.09640314 0.00002286 86.096426 2.203960297 1.173960297 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +86.09640314 0.00002686 86.09643 2.203960297 1.366039703 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +86.09633857 0.00008743 86.096426 1.205757446 0.764242554 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +86.09633857 0.00008743 86.096426 1.205757446 0.175757446 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +87.08037932 no results found +87.09981135 no results found +87.0997499 no results found +90.97655473 no results found +91.03889216 no results found +91.05422974 0.00000026 91.05423 8.379457858 0.990542142 9.37 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+ C7 H7 91.05423 36.18 9.37 91.05429 0.659 +91.54256279 no results found +92.04223131 no results found +92.54143846 no results found +92.98087971 no results found +95.08556421 no results found +97.02866339 no results found +102.5529262 no results found +103.0546944 no results found +104.053163 no results found +104.0709593 0.0003493 104.07061 0.974209332 0.185790668 1.16 2 88 ?-aminobutyric acid C4H9NO2 C4 H10 O2 N 104.07061 100 1.16 104.07067 0.577 +104.0709593 0.0003493 104.07061 0.974209332 0.265790668 1.24 32 487 DL-3-Aminoisobutyric acid C4H9NO2 C4H10NO2 104.07061 100 1.24 104.07046 -1.441 +104.0709593 0.0003493 104.07061 0.974209332 0.285790668 1.26 34 727 N,N-Dimethylglycine C4H9NO2 C4H10NO2 104.07061 1.26 104.07074 1.249 +104.0709593 0.0003493 104.07061 0.974209332 0.275790668 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) C4H9NO2 C4H10NO2 104.07061 100 1.25 104.07075 1.345 +104.0709593 0.0003493 104.07061 0.974209332 0.295790668 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) C4H9NO2 C4H10NO2 104.07061 100 1.27 104.07071 0.961 +104.1073413 no results found +105.0038616 no results found +105.0338573 no results found +106.9507877 no results found +108.9487839 no results found +109.0284379 0.0000279 109.02841 0.914924254 0.385075746 1.3 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 +110.0085412 no results found +111.0097231 no results found +111.5578035 no results found +112.0060947 no results found +113.0208604 no results found +114.0660852 0.0001048 114.06619 0.948372485 0.251627515 1.2 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 +115.0169462 no results found +115.0693528 no results found +115.0865517 no results found +116.0705711 0.0000339 116.070605 0.982326636 0.077673364 1.06 13 136 5-Hydroxylysine [M+H-CH5ON]+ C5 H10 O2 N 116.070605 41.29 1.06 116.07072 0.991 +116.0705711 0.0000389 116.07061 0.982326636 0.307673364 1.29 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 +117.0739457 no results found +119.0493333 no results found +119.0896123 no results found +120.0654871 0.0000329 120.06552 0.903394245 0.286605755 1.19 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 +120.0654871 0.0000329 120.06552 0.903394245 0.246605755 1.15 9 20 L-Homoserine C4H9NO3 C4H10NO3 120.06552 100 1.15 120.06561 0.75 +120.0654871 0.0000329 120.06552 0.903394245 0.296605755 1.2 42 471 D-allo-Threonine C4H9NO3 C4H10NO3 120.06552 100 1.2 120.06563 0.916 +120.080829 0.000053 120.080776 6.312471286 0.167528714 6.48 8 27 Phenylalanine [M+H-CH2O2]+ C8 H10 N 120.080776 100 6.48 120.08076 -0.133 +120.0808169 no results found +121.0719303 no results found +121.0841766 no results found +123.0442355 no results found +124.0242432 no results found +125.0959669 no results found +127.0389127 no results found +128.0194748 no results found +128.0253397 no results found +129.0657956 no results found +130.0651076 0.0000184 130.065126 7.602533929 1.877466071 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C4H7O3N]+ C9 H8 N 130.065126 21.36 9.48 130.0652 0.569 +132.0766372 0.0001228 132.07676 0.978622123 0.311377877 1.29 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 +132.0766372 0.0041428 132.08078 0.978622123 0.331377877 1.31 32 665 (-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 33.12 1.31 132.08061 -1.287 +132.0766372 0.0041428 132.08078 0.978622123 0.341377877 1.32 36 910 (+-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 32.03 1.32 132.0807 -0.606 +132.1018024 0.0001076 132.10191 2.508981068 1.128981068 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +132.1018024 0.0001076 132.10191 2.508981068 1.061018932 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +132.1018024 0.0001076 132.10191 2.508981068 1.338981068 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +132.1018024 0.0001176 132.10192 2.508981068 0.538981068 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +132.1018024 0.0001176 132.10192 2.508981068 0.761018932 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +132.1018024 0.0001176 132.10192 2.508981068 1.081018932 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +132.1018003 0.0001097 132.10191 2.198687547 0.818687547 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +132.1018003 0.0001097 132.10191 2.198687547 1.371312453 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +132.1018003 0.0001097 132.10191 2.198687547 1.028687547 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +132.1018003 0.0001197 132.10192 2.198687547 0.228687547 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +132.1018003 0.0001197 132.10192 2.198687547 1.071312453 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +132.1018003 0.0001197 132.10192 2.198687547 1.391312453 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +132.1018945 0.0000155 132.10191 1.202033009 0.177966991 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +132.1018945 0.0000155 132.10191 1.202033009 0.032033009 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +132.1018945 0.0000255 132.10192 1.202033009 0.767966991 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +133.0798295 no results found +133.0971227 0.0000173 133.09714 0.767049589 0.292950411 1.06 13 136 5-Hydroxylysine [M+H-CH2O]+ C5 H13 O2 N2 133.09714 100 1.06 133.09714 0 +133.0971227 0.0000353 133.097158 0.767049589 0.292950411 1.06 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 +133.1051619 no results found +133.1052524 no results found +134.0599254 0.0001146 134.06004 8.322583587 0.337416413 8.66 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 +134.0599254 0.0001546 134.06008 8.322583587 0.297416413 8.62 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 +134.0810971 no results found +134.5462651 no results found +136.0480083 no results found +136.0757889 0.0000979 136.075691 1.201020795 1.048979205 2.25 7 36 Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.075691 18.19 2.25 136.07578 0.654 +137.0456859 0.0001011 137.045787 5.778880122 0.401119878 6.18 6 54 Inosine frag [M+H-C5H8O4]+ C5 H5 O N4 137.045787 100 6.18 137.04576 -0.197 +137.5971647 no results found +138.0540982 0.0008618 138.05496 0.979361327 0.330638673 1.31 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 +138.0540982 0.0008618 138.05496 0.979361327 0.340638673 1.32 36 988 2-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.32 138.05482 -1.014 +138.0540982 0.0008618 138.05496 0.979361327 0.320638673 1.3 38 1009 4-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 100 1.3 138.05482 -1.014 +138.0540982 0.0008618 138.05496 0.979361327 0.380638673 1.36 39 1012 3-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.36 138.05495 -0.072 +138.0540982 0.0009018 138.055 0.979361327 0.260638673 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+ C7 H8 O2 N 138.055 8.3 1.24 138.05499 -0.072 +142.5437466 no results found +143.0539944 no results found +143.5515874 no results found +144.1018435 0.0000565 144.1019 1.040873686 1.969126314 3.01 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 3.01 144.10201 0.763 +144.1018435 0.0000665 144.10191 1.040873686 0.299126314 1.34 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 +145.0494306 0.0001044 145.049535 0.911518218 0.368481782 1.28 4 113 Alpha-D-Aminoadipic acid [M+H-NH3]+ C6 H9 O4 145.049535 19.36 1.28 145.04964 0.724 +146.0601729 0.0001329 146.06004 7.602852565 1.392852565 6.21 4 50 L-Kynurenine[M+H-CH5NO2]+ C9 H8 O N 146.06004 27.37 6.21 146.06007 0.205 +146.0601729 0.0001329 146.06004 7.602852565 0.597147435 8.2 17 239 5-Hydroxyindoleacetic acid [M+H-NH3]+ C9 H8 O N 146.06004 100 8.2 146.06006 0.137 +146.0601729 0.0001329 146.06004 7.602852565 0.267147435 7.87 57 615 Quinaldic acid [M+HCO]+ C9 H8 O N 146.06004 64.6 7.87 146.06007 0.205 +146.0601729 0.0032371 146.06341 7.602852565 0.567147435 8.17 22 318 N-Acetyl-D-penicillamine [M+H-CH2O2]+ C6 H12 O N S 146.06341 8.17 146.06348 0.479 +146.081126 no results found +146.1174404 no results found +146.1174625 no results found +147.1127462 0.0000638 147.11281 0.767426044 0.302573956 1.07 5 23 Lysine C6H14N2O2 C6H15N2O2 147.11281 30.6 1.07 147.11275 -0.408 +148.0603533 0.0000867 148.06044 0.914191863 0.275808137 1.19 3 128 D-Glutamate C5H9NO4 C5H10NO4 148.06044 100 1.19 148.06051 0.473 +148.0603533 0.0000867 148.06044 0.914191863 0.505808137 1.42 37 955 N-Acetyl-DL-serine C5H9NO4 C5H10NO4 148.06044 100 1.42 148.06045 0.068 +148.0603533 0.0001267 148.06048 0.914191863 0.215808137 1.13 15 222 L-Glutamic acid C5H9NO4 C5H10NO4 148.06048 100 1.13 148.06035 -0.878 +148.0603533 0.0001267 148.06048 0.914191863 0.265808137 1.18 19 270 N-Methyl-D-aspartic acid (NMDA) C5H9NO4 C5H10NO4 148.06048 1.18 148.06035 -0.878 +148.0603533 0.0001267 148.06048 0.914191863 0.355808137 1.27 26 734 O-Acetyl-L-serine C5H9NO4 C5H10NO4 148.06048 1.27 148.06052 0.27 +148.0967789 no results found +149.0596317 no results found +150.058253 0.003298 150.054955 1.206570835 0.113429165 1.32 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 1.32 150.05498 0.167 +150.058253 0.003298 150.054955 1.206570835 0.143429165 1.35 44 1130 4-Carboxyphenylglycine [M+H-CH2O2]+ C8 H8 O2 N 150.054955 46.98 1.35 150.05492 -0.233 +150.058253 0.000077 150.05833 1.206570835 0.473429165 1.68 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 +150.058253 0.000077 150.05833 1.206570835 0.603429165 1.81 45 1095 S-ethyl-L-cysteine C5H11NO2S C5H12NO2S 150.05833 23.61 1.81 150.05835 0.133 +151.0351545 0.0038455 151.039 0.723329081 0.516670919 1.24 40 1029 4-Hydroxy-D-phenylglycine [M+H-NH3]+ C8 H7 O3 151.039 100 1.24 151.03899 -0.066 +151.0351545 0.0038455 151.039 0.723329081 0.516670919 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3O]+ C8 H7 O3 151.039 100 1.24 151.03896 -0.265 +152.0164196 no results found +152.0366063 no results found +152.0704724 0.0001276 152.0706 1.288550935 0.361449065 1.65 40 982 2-Phenylglycine C8H9NO2 C8H10NO2 152.0706 100 1.65 152.07057 -0.197 +152.0704724 0.0001326 152.070605 1.288550935 0.131449065 1.42 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 43.22 1.42 152.07068 0.493 +152.0704724 0.0001376 152.07061 1.288550935 0.421449065 1.71 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 32.12 1.71 152.07066 0.329 +152.0704724 0.0001376 152.07061 1.288550935 1.301449065 2.59 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 30.02 2.59 152.07066 0.329 +153.032828 no results found +153.0657637 no results found +154.0353778 no results found +155.0790662 no results found +156.0767489 0.0000011 156.07675 0.833807556 0.266192444 1.1 5 22 Histidine C6H9N3O2 C6 H10 O2 N3 156.07675 100 1.1 156.07672 -0.192 +156.559462 no results found +157.069715 no results found +158.1174918 no results found +158.1175183 no results found +159.0763615 0.0000575 159.076419 0.915895913 0.294104087 1.21 8 91 L-Citrulline [M+H-NH3]+ C6 H11 O3 N2 159.076419 55.46 1.21 159.07642 0.006 +159.0916138 0.0000612 159.091675 7.598377645 0.108377645 7.49 20 289 DL-Tryptophan [M+H-CH2O2]+ C10 H11 N2 159.091675 3.32 7.49 159.09164 -0.22 +159.0916138 0.0000612 159.091675 7.598377645 1.881622355 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C3H4O3]+ C10 H11 N2 159.091675 33.7 9.48 159.09166 -0.094 +160.1331224 no results found +161.1284626 no results found +163.0600211 no results found +163.0991004 no results found +163.56732 no results found +165.0545553 0.0000657 165.054621 2.509510133 0.259510133 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +165.0545553 0.0000657 165.054621 2.509510133 1.289510133 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +165.0508832 0.0037378 165.054621 0.720107719 1.529892281 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +165.0508832 0.0037378 165.054621 0.720107719 0.499892281 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +165.5648269 no results found +166.0750172 no results found +166.0861795 0.0000805 166.08626 6.309715317 0.170284683 6.48 8 27 Phenylalanine C9H11NO2 C9H12NO2 166.08626 95.63 6.48 166.08611 -0.903 +166.0861863 0.0000687 166.086255 3.134205867 1.774205867 1.36 13 165 Epinephrine (Adrenaline) [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.36 166.08624 -0.09 +166.0861863 0.0000687 166.086255 3.134205867 1.784205867 1.35 14 190 DL-normetanephrine [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.35 166.08618 -0.452 +167.0895285 no results found +167.0895316 no results found +168.0916751 no results found +169.0355714 0.0000086 169.03558 1.205164082 0.634835918 1.84 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 +169.0355714 0.0000086 169.03558 1.205164082 1.874835918 3.08 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 +169.08585 no results found +169.54917 no results found +169.5942874 no results found +170.066114 no results found +171.0628167 no results found +171.1015108 0.0000602 171.101571 9.936075582 0.116075582 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +171.1015427 0.0000283 171.101571 10.57391364 0.75391364 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +171.1015631 0.0000369 171.1016 11.8354332 0.8145668 12.65 30 1030 Dimethyl suberate [M+H-CH4O]+ C9 H15 O3 171.1016 46.98 12.65 171.10152 -0.468 +172.5494435 no results found +172.572631 no results found +176.073882 0.003272 176.07061 6.954484104 1.805515896 8.76 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 +176.1029333 0.0000367 176.10297 0.915556599 0.294443401 1.21 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 +177.0609941 0.0008359 177.06183 0.792380461 0.427619539 1.22 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 +177.5829873 no results found +178.0587028 no results found +178.0846791 no results found +180.0654749 0.0000451 180.06552 8.398456942 0.058456942 8.34 2 117 Hippuric acid C9H9NO3 C9H10NO3 180.06552 1.66 8.34 180.06551 -0.056 +180.0654749 0.0000451 180.06552 8.398456942 1.388456942 7.01 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 +181.0571779 no results found +181.0719666 0.0000334 181.072 6.637720377 0.802279623 7.44 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 +181.0719666 0.0000434 181.07201 6.637720377 0.822279623 7.46 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 +181.0719666 0.0000434 181.07201 6.637720377 0.392279623 7.03 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 +181.0859792 0.0000592 181.08592 11.92017026 0.51017026 11.41 63 783 4-Phenoxybutyric acid C10H11O3 C10H12O3 181.08592 8.21 11.41 181.0858 -0.663 +181.5548555 no results found +182.081125 0.000045 182.08117 2.506941601 0.256941601 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +182.081125 0.000045 182.08117 2.506941601 0.863058399 3.37 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 3.37 182.08139 1.208 +182.081125 0.000045 182.08117 2.506941601 1.286941601 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +182.0811264 0.0000436 182.08117 1.199428583 1.050571417 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +182.0811264 0.0000436 182.08117 1.199428583 0.020571417 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +182.0751414 no results found +183.084467 0.001853 183.08632 2.508738093 1.318738093 1.19 41 978 D-Mannitol C6H14O6 C6H15O6 183.08632 100 1.19 183.08643 0.601 +183.084467 0.001853 183.08632 2.508738093 1.298738093 1.21 69 1187 Dulcitol C6H16O6 C6H15O6 183.08632 52.02 1.21 183.08638 0.328 +185.1284409 no results found +185.1284419 no results found +185.5404908 no results found +186.5883077 no results found +187.0576896 no results found +187.0893373 no results found +187.096422 no results found +188.0705981 0.0000069 188.070605 7.595454602 1.914545398 9.51 16 221 Indolelactic acid [M+H-H2O]+ C11 H10 O2 N 188.070605 19.5 9.51 188.07085 1.303 +188.0705981 0.0000069 188.070605 7.595454602 0.105454602 7.49 20 289 DL-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.070605 100 7.49 188.07054 -0.346 +188.0705981 0.0000069 188.070605 7.595454602 1.884545398 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+ C11 H10 O2 N 188.070605 39.39 9.48 188.07062 0.08 +188.0705981 0.0000119 188.07061 7.595454602 0.225454602 7.37 22 292 L-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.07061 100 7.37 188.07048 -0.691 +189.0739427 no results found +190.0624957 no results found +190.0763901 no results found +191.0766599 no results found +192.0324573 no results found +192.0655266 0.0000066 192.06552 6.146406935 0.063593065 6.21 4 50 L-Kynurenine [M+H-NH3]+ C10 H10 O3 N 192.06552 28.91 6.21 192.06544 -0.417 +192.0655266 0.0033734 192.0689 6.146406935 1.573593065 7.72 36 904 N-Acetyl-L-methionine C7H13NO3S C7H14NO3S 192.0689 100 7.72 192.06901 0.573 +195.0876292 0.0000308 195.08766 8.151226195 0.111226195 8.04 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 +196.0907026 no results found +197.1283941 0.0000559 197.12845 8.028923294 0.841076706 8.87 27 472 d-Desthiobiotin [M+H-H2O]+ C10 H17 O2 N2 197.12845 60.91 8.87 197.12856 0.558 +198.9400063 no results found +200.1063512 no results found +201.1121094 no results found +202.0474676 no results found +203.0525967 0.0000123 203.052609 0.911794796 0.248205204 1.16 9 76 Myo-inositol [M+Na]+ C6 H12 O6 Na 203.052609 100 1.16 203.05275 0.694 +203.0525967 0.0000133 203.05261 0.911794796 0.278205204 1.19 2 112 D-Mannose [M+Na]+ C6H12O6Na 203.05261 1.19 203.0529 1.428 +203.0525967 0.0000133 203.05261 0.911794796 0.278205204 1.19 67 1180 L-(-)-Sorbose C6 H12 O6 Na 203.05261 1.19 203.05276 0.739 +203.1390428 no results found +204.0560753 no results found +204.1230343 no results found +205.0573067 no results found +205.0971232 0.0000308 205.097154 7.594669902 1.885330098 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O]+ C11 H13 O2 N2 205.097154 7.1 9.48 205.09711 -0.215 +205.0971232 0.0000368 205.09716 7.594669902 0.104669902 7.49 20 289 DL-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 52.79 7.49 205.09709 -0.341 +205.0971232 0.0000368 205.09716 7.594669902 0.224669902 7.37 22 292 L-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 78.24 7.37 205.0973 0.683 +205.1068236 no results found +206.1003913 no results found +207.1027787 no results found +207.1104362 no results found +209.0920641 0.0000059 209.09207 6.145819738 0.064180262 6.21 4 50 L-Kynurenine C10H12N2O3 C10H13N2O3 209.09207 100 6.21 209.09215 0.383 +209.092072 no results found +209.1119586 no results found +210.0437419 no results found +211.0941237 no results found +211.0940195 no results found +211.1440774 no results found +214.0512904 no results found +215.0225923 no results found +215.1277512 no results found +217.1546162 no results found +219.1227016 no results found +220.619614 no results found +223.0964795 no results found +223.0924754 no results found +223.1078228 no results found +224.9902413 no results found +225.9869922 no results found +226.9514393 no results found +227.0791612 no results found +227.0890208 0.0041458 227.084875 7.854254011 0.595745989 8.45 7 62 Biotin frag [M+H-H2O]+ C10 H15 O2 N2 S 227.084875 78.9 8.45 227.08492 0.198 +227.1278956 no results found +227.9548982 no results found +228.9558107 no results found +229.143543 0.000113 229.14343 10.56967937 1.03032063 11.6 67 1190 9,12-dioxo-dodecanoic acid C12H22O4 C12H21O4 229.14343 5.72 11.6 229.14334 -0.393 +229.1546815 no results found +229.6060563 no results found +230.0957983 0.0000183 230.09578 1.072214273 0.277785727 1.35 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 +230.1469692 no results found +231.1703618 no results found +231.1703749 no results found +232.1543841 0.0000441 232.15434 7.185206557 0.155206557 7.03 44 1134 (R)-Butyryl carnitine C11H21NO4 C11H22NO4 232.15434 7.03 232.15438 0.172 +233.138379 no results found +239.9665925 no results found +241.107019 no results found +242.9254158 no results found +243.15927 no results found +245.0484622 no results found +245.1383727 no results found +245.18605 no results found +246.1700739 no results found +247.1288408 no results found +247.1441714 no results found +247.1540459 no results found +248.1474679 no results found +248.157459 no results found +250.114671 no results found +251.1277934 no results found +253.1183345 no results found +253.118343 0.000053 253.11829 5.950357116 0.199642884 6.15 33 1037 Ala-Tyr (alanyltyrosine) C12H16N2O4 C12H17N2O4 253.11829 6.15 253.11848 0.751 +253.118343 0.000053 253.11829 5.950357116 0.240357116 5.71 39 1042 Tyr-Ala (tyrosylalanine) C12H16N2O4 C12H17N2O4 253.11829 100 5.71 253.11848 0.751 +253.6314212 no results found +255.1204371 no results found +255.1593133 no results found +256.6796722 no results found +257.1223032 no results found +257.1749034 no results found +257.9774387 no results found +257.9808396 no results found +258.1782942 no results found +258.6237672 no results found +259.0641222 no results found +259.6314711 no results found +260.1857514 0.0001114 260.18564 9.182483167 0.452483167 8.73 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 +260.6392641 no results found +261.0112717 no results found +261.1697835 no results found +261.1849244 no results found +262.0146853 no results found +263.0085388 no results found +263.1391628 no results found +263.1489198 no results found +264.1112259 no results found +264.1302964 no results found +264.1805971 no results found +265.1183972 0.0001272 265.11827 8.371247764 0.101247764 8.27 48 1122 Phenylacetyl-L-glutamine C13H16N2O4 C13H17N2O4 265.11827 8.27 265.11844 0.641 +265.1183972 0.0000972 265.1183 8.371247764 0.788752236 9.16 30 413 Acetyl-N-formyl-5-methoxykynurenamine C13H15N2O4 C13H16N2O4 265.1183 89.71 9.16 265.11831 0.038 +265.1434387 no results found +266.1062718 no results found +266.1216754 no results found +266.6393058 no results found +267.0427163 no results found +267.1410689 no results found +267.6101792 no results found +267.6471299 no results found +268.1487804 no results found +268.1544071 no results found +268.2185522 no results found +268.6179297 no results found +268.6497083 no results found +269.0881395 0.0000795 269.08806 5.780178151 0.399821849 6.18 6 54 Inosine C10H12N4O5 C10H13N4O5 269.08806 7.95 6.18 269.08823 0.632 +269.1360885 no results found +269.1383565 no results found +269.2263472 no results found +270.2297179 no results found +271.1190704 no results found +271.1380884 no results found +271.6398063 no results found +271.6583506 no results found +272.6660776 no results found +273.1697706 no results found +273.1697808 no results found +274.1217243 no results found +274.1733311 no results found +274.6241561 no results found +275.1297346 no results found +275.1853531 no results found +275.6258054 no results found +275.6448973 no results found +276.1190928 no results found +276.188824 no results found +276.6336166 no results found +276.6528057 no results found +276.9851713 no results found +277.1222795 no results found +277.1544605 no results found +277.1910431 no results found +278.6393603 no results found +279.0841174 no results found +279.170388 no results found +279.6472627 no results found +280.1489773 no results found +280.1715297 no results found +280.6500066 no results found +280.6549813 no results found +281.1132737 0.0000737 281.1132 7.647698023 0.167698023 7.48 66 1160 Asp-Phe C13H16N2O5 C13H17N2O5 281.1132 100 7.48 281.11279 -1.458 +281.156658 no results found +281.6440275 no results found +281.6627059 no results found +281.6577865 no results found +282.1644129 no results found +282.6238113 no results found +282.651664 no results found +283.007772 no results found +283.1518291 no results found +284.0215358 no results found +284.1350417 no results found +285.0057091 no results found +285.1310073 no results found +285.1344976 no results found +285.153562 no results found +285.2062618 no results found +285.6390243 no results found +285.6582717 no results found +286.1320163 no results found +286.1439117 no results found +286.2014097 no results found +286.2290615 no results found +286.2378136 no results found +287.1003561 no results found +287.1297852 no results found +287.1472906 no results found +287.1609386 no results found +287.1855131 no results found +287.2047513 0.0041913 287.20056 9.966198606 0.443801394 10.41 60 680 6Beta-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 6.99 10.41 287.20065 0.313 +287.2047513 0.0041913 287.20056 9.966198606 0.283801394 10.25 62 764 7?-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 4.45 10.25 287.20071 0.522 +287.63208 no results found +287.6510046 no results found +287.6624457 no results found +288.1376567 no results found +288.1604192 no results found +288.2171496 0.0002096 288.21694 10.64640565 0.46640565 10.18 44 1118 Octanoylcarnitine C15H29NO4 C15H30NO4 288.21694 10.18 288.21661 -1.145 +288.2898609 no results found +288.6337103 no results found +288.6397247 no results found +288.652449 no results found +288.6620153 no results found +289.135332 no results found +289.1623569 no results found +289.1772684 no results found +289.2011501 no results found +289.2011034 no results found +289.2204414 no results found +289.631929 no results found +289.641437 no results found +289.660371 no results found +290.1330409 no results found +290.1389067 no results found +290.1431152 no results found +290.1618308 no results found +290.6314571 no results found +290.6396364 no results found +290.6393179 no results found +290.649003 no results found +290.6682628 no results found +291.140918 no results found +291.1802655 no results found +291.6392016 no results found +291.6472768 no results found +291.6472443 no results found +292.1489741 no results found +292.6550892 no results found +292.9903451 no results found +293.1512545 no results found +294.1400739 no results found +294.1590618 no results found +294.6451545 no results found +294.6417081 no results found +294.6607628 no results found +294.9389528 no results found +295.1289569 no results found +295.1384259 no results found +295.1517875 no results found +295.1583737 no results found +295.6429341 no results found +295.9423916 no results found +297.1467892 no results found +297.1673653 no results found +297.6482655 no results found +298.1010791 no results found +298.1449632 no results found +298.1707844 no results found +298.6469865 no results found +298.64611 no results found +299.1298056 no results found +299.1444511 no results found +299.1487927 no results found +299.17305 no results found +299.2581689 no results found +299.625893 no results found +299.6320884 no results found +299.6452422 no results found +299.6544081 no results found +300.1418959 no results found +300.1589866 no results found +300.1994294 no 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TISSUES +MzQuery MzDelta_Query-Bank(0.005Da) MzBank ENTRY NAME FORMULA MASS PATHWAYS SOURCE MODE TISSUES 422.0849114 0.0024114 422.0825 C00689 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA 422.0849114 0.0024114 422.0825 C02591 Sucrose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA 422.0849114 0.0024114 422.0825 C02995 Maltose 6'-phosphate C12H23O14P 422.0825 NA KEGG NA NA @@ -52,4 +52,4 @@ 535.3181236 0.0036066 535.314517 MJ078446 Neoline; O8,O14-Di-Ac, O1-Me C29H45NO8 535.314517 NA MeJP NA NA 535.3181236 0.0036066 535.314517 MJ078447 Zygadenine; O3-Ac C29H45NO8 535.314517 NA MeJP NA NA 209.987659 0.000604 209.987055 MJ008190 Zinc(II) propanoate C6H10O4Zn 209.987055 NA MeJP NA NA -98.952389 no results found +98.952389 No_match_in_bank NA NA NA NA NA NA NA NA