changeset 4:6091a80df951 draft

planemo upload commit e2dfb6f7afeeb7767ef83e9e2c3a2d3e6a94ae98
author fgiacomoni
date Fri, 19 Jan 2018 09:38:17 -0500
parents 505956db90c5
children 520778e357cc
files lib/hmdb.pm t/hmdb_managerTest.pl t/lib/hmdbTest.pm test-data/out_test02.html test-data/out_test02.tabular test-data/out_test02.txt test-data/out_test03.html test-data/out_test03.tabular test-data/out_test03.txt wsdl_hmdb.pl
diffstat 10 files changed, 181 insertions(+), 139 deletions(-) [+]
line wrap: on
line diff
--- a/lib/hmdb.pm	Mon Feb 20 09:55:54 2017 -0500
+++ b/lib/hmdb.pm	Fri Jan 19 09:38:17 2018 -0500
@@ -271,23 +271,46 @@
 #    print Dumper $csv ;
     
     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]} = [] ; }
+    	## HMDB csv output - [DEPRECATED]...
+#    	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{$entry[0]} }, \%temp) ;
+#    	}
+    	## NEW HMDB format V4.0 - dec2017
+		if ($line !~ /query_mass,compound_id,compound_name,kegg_id,formula,monoisotopic_mass,adduct,adduct_type,adduct_m\/z,delta\(ppm\)/) {
     		
-    		$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) ;
+    		if ( $line =~ /(\d+\.\d+),(\w+),(.*),([\w|n\/a]+)\s*,(\w+),(\d+\.\d+),(.*),(\+|\-),(\d+\.\d+),(\d+)/  ) {
+    			my @entry = ("$1","$2","$3","$4","$5","$6","$7","$8","$9","$10") ;
+
+    			if ( !exists $result_by_entry{$entry[0]} ) { $result_by_entry{$entry[0]} = [] ; }
+    			    		
+	    		$features{ENTRY_ENTRY_ID} = $entry[1] ;
+	    		$features{ENTRY_FORMULA} = $entry[4] ;
+	    		$features{ENTRY_CPD_MZ} = $entry[5] ;
+	    		$features{ENTRY_ADDUCT} = $entry[6] ;
+	    		$features{ENTRY_ADDUCT_TYPE} = $entry[7] ;
+	    		$features{ENTRY_ADDUCT_MZ} = $entry[8] ;
+	    		$features{ENTRY_DELTA} = $entry[9] ;
+	    		
+	    		my %temp = %features ;
+	    		push (@{$result_by_entry{$entry[0]} }, \%temp) ;
+    		}
+    		else {
+    			warn "The parsed line ($line) does not match your pattern\n " ;
+    		}
     	}
     	else {
     		next ;
--- a/t/hmdb_managerTest.pl	Mon Feb 20 09:55:54 2017 -0500
+++ b/t/hmdb_managerTest.pl	Fri Jan 19 09:38:17 2018 -0500
@@ -48,14 +48,22 @@
 	is_deeply( get_matches_from_hmdb_uaTest(
 		'175.01%0D%0A420.16%0D%0A780.32%0D%0A956.25%0D%0A1100.45%0D%0A', 0.001, 'positive'),
 		[
-          'query_mass,compound_id,formula,compound_mass,adduct,adduct_type,adduct_mass,delta',
-          '175.01,HMDB60293,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,0.000125',
-          '175.01,HMDB03745,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,0.000676',
-          '175.01,HMDB31436,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,0.000895',
-          '175.01,HMDB33657,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
-          '175.01,HMDB35230,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
-          '420.16,HMDB60838,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683',
-          '420.16,HMDB60836,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683'
+          'query_mass,compound_id,compound_name,kegg_id,formula,monoisotopic_mass,adduct,adduct_type,adduct_m/z,delta(ppm)',
+#          '175.01,HMDB60293,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,0.000125',
+#          '175.01,HMDB03745,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,0.000676',
+#          '175.01,HMDB31436,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,0.000895',
+#          '175.01,HMDB33657,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
+#          '175.01,HMDB35230,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
+#          '420.16,HMDB60838,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683',
+#          '420.16,HMDB60836,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683'
+			## Update format - 2018-01-19... HMDB V04
+			'175.01,HMDB0060293,Hydroxidodioxidosulfidosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
+			'175.01,HMDB0003745,Mesna,C03576,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,4',
+			'175.01,HMDB0031436,Silicic acid,n/a,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,5',
+			'175.01,HMDB0033657,De-o-methylsterigmatocystin,C03683,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+			'175.01,HMDB0035230,"6,7-Dihydroxy-3-(4-hydroxyphenyl)furo[3,2-b]chromen-2-one",n/a,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+			'420.16,HMDB0060838,"4-hydroxy-5-[(4-{2-[(5-hydroxy-1,2-dihydropyridin-2-ylidene)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one",n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+			'420.16,HMDB0060836,N-Desmethyl O-hydroxyrosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
         ],
 		'Method \'get_matches_from_hmdb_ua\' works with a well-formated string of mzs and return a complete csv from hmdb');
 	
@@ -77,29 +85,38 @@
 	print "\n** Test $current_test parse_hmdb_csv_results with the correct inputs for hmdb outputs parsing (csv format) **\n" ; $current_test++;
 	is_deeply ( parse_hmdb_csv_resultsTest (
 		[
-          'query_mass,compound_id,formula,compound_mass,adduct,adduct_type,adduct_mass,delta',
-          '175.01,HMDB60293,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,0.000125',
-          '175.01,HMDB03745,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,0.000676',
-          '175.01,HMDB31436,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,0.000895',
-          '175.01,HMDB33657,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
-          '175.01,HMDB35230,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
-          '420.16,HMDB60838,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683',
-          '420.16,HMDB60836,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683'
+          'query_mass,compound_id,compound_name,kegg_id,formula,monoisotopic_mass,adduct,adduct_type,adduct_m/z,delta(ppm)',
+#          '175.01,HMDB60293,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,0.000125',
+#          '175.01,HMDB03745,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,0.000676',
+#          '175.01,HMDB31436,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,0.000895',
+#          '175.01,HMDB33657,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
+#          '175.01,HMDB35230,C17H10O6,310.047738052,M+H+K,+,175.009086,0.000914',
+#          '420.16,HMDB60838,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683',
+#          '420.16,HMDB60836,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683'
+			## Update format - 2018-01-19... HMDB V04
+			'175.01,HMDB0060293,Hydroxidodioxidosulfidosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
+			'175.01,HMDB0003745,Mesna,C03576,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,4',
+			'175.01,HMDB0031436,Silicic acid,n/a,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,5',
+			'175.01,HMDB0033657,De-o-methylsterigmatocystin,C03683,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+			'175.01,HMDB0035230,"6,7-Dihydroxy-3-(4-hydroxyphenyl)furo[3,2-b]chromen-2-one",n/a,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+			'420.16,HMDB0060838,"4-hydroxy-5-[(4-{2-[(5-hydroxy-1,2-dihydropyridin-2-ylidene)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one",n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+			'420.16,HMDB0060836,N-Desmethyl O-hydroxyrosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
         ],
-        ['175.01', '238.19', '420.16']
+        ['175.01', '238.19', '420.16'],
+        10
 	),
 		[
           [
-			{ 'ENTRY_ADDUCT' => 'M+IsoProp+H', 'ENTRY_DELTA' => '0.000125', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_FORMULA' => 'H2O3S2', 'ENTRY_ENTRY_ID' => 'HMDB60293', 'ENTRY_ADDUCT_MZ' => '175.009875', 'ENTRY_CPD_MZ' => '113.94453531' },
-			{ 'ENTRY_ADDUCT' => 'M+CH3OH+H', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_DELTA' => '0.000676', 'ENTRY_FORMULA' => 'C2H6O3S2', 'ENTRY_ENTRY_ID' => 'HMDB03745', 'ENTRY_ADDUCT_MZ' => '175.009324', 'ENTRY_CPD_MZ' => '141.975835438' },
-			{ 'ENTRY_CPD_MZ' => '95.987885149', 'ENTRY_FORMULA' => 'H4O4Si', 'ENTRY_ENTRY_ID' => 'HMDB31436', 'ENTRY_ADDUCT_MZ' => '175.009105', 'ENTRY_DELTA' => '0.000895', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_ADDUCT' => 'M+DMSO+H' },
-			{ 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_DELTA' => '0.000914', 'ENTRY_ADDUCT' => 'M+H+K', 'ENTRY_CPD_MZ' => '310.047738052', 'ENTRY_ENTRY_ID' => 'HMDB33657', 'ENTRY_ADDUCT_MZ' => '175.009086', 'ENTRY_FORMULA' => 'C17H10O6' },
-			{ 'ENTRY_ADDUCT' => 'M+H+K', 'ENTRY_DELTA' => '0.000914', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_FORMULA' => 'C17H10O6', 'ENTRY_ADDUCT_MZ' => '175.009086', 'ENTRY_ENTRY_ID' => 'HMDB35230', 'ENTRY_CPD_MZ' => '310.047738052' }
+            { 'ENTRY_CPD_MZ' => '113.94453531', 'ENTRY_ENTRY_ID' => 'HMDB0060293', 'ENTRY_FORMULA' => 'H2O3S2', 'ENTRY_ADDUCT_MZ' => '175.009875', 'ENTRY_DELTA' => '1', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_ADDUCT' => 'M+IsoProp+H' },
+            {'ENTRY_DELTA' => '4','ENTRY_ADDUCT_TYPE' => '+','ENTRY_ADDUCT' => 'M+CH3OH+H','ENTRY_CPD_MZ' => '141.975835438','ENTRY_ENTRY_ID' => 'HMDB0003745','ENTRY_FORMULA' => 'C2H6O3S2','ENTRY_ADDUCT_MZ' => '175.009324'},
+            {'ENTRY_ENTRY_ID' => 'HMDB0031436','ENTRY_CPD_MZ' => '95.987885149','ENTRY_ADDUCT_MZ' => '175.009105','ENTRY_FORMULA' => 'H4O4Si','ENTRY_DELTA' => '5','ENTRY_ADDUCT_TYPE' => '+','ENTRY_ADDUCT' => 'M+DMSO+H'},
+            {'ENTRY_ADDUCT_MZ' => '175.009086','ENTRY_FORMULA' => 'C17H10O6','ENTRY_ENTRY_ID' => 'HMDB0033657','ENTRY_CPD_MZ' => '310.047738052','ENTRY_ADDUCT' => 'M+H+K','ENTRY_ADDUCT_TYPE' => '+','ENTRY_DELTA' => '5'},
+            {'ENTRY_ADDUCT_MZ' => '175.009086','ENTRY_FORMULA' => 'C17H10O6','ENTRY_ENTRY_ID' => 'HMDB0035230','ENTRY_CPD_MZ' => '310.047738052','ENTRY_ADDUCT_TYPE' => '+','ENTRY_ADDUCT' => 'M+H+K','ENTRY_DELTA' => '5'}
           ],
           [],
           [
-            { 'ENTRY_ADDUCT' => 'M+IsoProp+H', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_DELTA' => '0.000683', 'ENTRY_ENTRY_ID' => 'HMDB60838', 'ENTRY_ADDUCT_MZ' => '420.159317', 'ENTRY_FORMULA' => 'C17H17N3O4S', 'ENTRY_CPD_MZ' => '359.093976737' }, 
-            { 'ENTRY_CPD_MZ' => '359.093976737', 'ENTRY_FORMULA' => 'C17H17N3O4S', 'ENTRY_ENTRY_ID' => 'HMDB60836', 'ENTRY_ADDUCT_MZ' => '420.159317', 'ENTRY_ADDUCT_TYPE' => '+', 'ENTRY_DELTA' => '0.000683', 'ENTRY_ADDUCT' => 'M+IsoProp+H' }
+            {'ENTRY_FORMULA' => 'C17H17N3O4S','ENTRY_ADDUCT_MZ' => '420.159317','ENTRY_CPD_MZ' => '359.093976737','ENTRY_ENTRY_ID' => 'HMDB0060838','ENTRY_ADDUCT' => 'M+IsoProp+H','ENTRY_ADDUCT_TYPE' => '+','ENTRY_DELTA' => '2'},
+            {'ENTRY_DELTA' => '2','ENTRY_ADDUCT_TYPE' => '+','ENTRY_ADDUCT' => 'M+IsoProp+H','ENTRY_ENTRY_ID' => 'HMDB0060836','ENTRY_CPD_MZ' => '359.093976737','ENTRY_ADDUCT_MZ' => '420.159317','ENTRY_FORMULA' => 'C17H17N3O4S'}
           ]
         ],
 		'Method \'parse_hmdb_csv_results\' works with a well-formated csv output and returns a a well formated array' ) ;
--- a/t/lib/hmdbTest.pm	Mon Feb 20 09:55:54 2017 -0500
+++ b/t/lib/hmdbTest.pm	Fri Jan 19 09:38:17 2018 -0500
@@ -71,10 +71,10 @@
 
 ## sub
 sub parse_hmdb_csv_resultsTest {
-	my ($hmdb_pages, $mzs ) = @_ ;
+	my ($hmdb_pages, $mzs, $max ) = @_ ;
 	
 	my $oHmdb = lib::hmdb->new() ;
-	my $result = $oHmdb->parse_hmdb_csv_results($hmdb_pages, $mzs) ; ## hash format result
+	my $result = $oHmdb->parse_hmdb_csv_results($hmdb_pages, $mzs, $max) ; ## hash format result
 
 	return($result) ;
 }
--- a/test-data/out_test02.html	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test02.html	Fri Jan 19 09:38:17 2018 -0500
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct_Type</th><th>Adduct MW (Da)</th><th>Delta</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nitrosodimethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31419" target="_blank" class="btn">HMDB31419</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">0.00018246</td><td class="ca">InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3</td><td class="ca">-0.53</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetylhydrazine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB60428" target="_blank" class="btn">HMDB60428</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">0.00018246</td><td class="ca">InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)</td><td class="ca">-0.78</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Creatine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00064" target="_blank" class="btn">HMDB00064</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">0.00018346</td><td class="ca">InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)</td><td class="ca">-1.59</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Beta-Guanidinopropionic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB13222" target="_blank" class="btn">HMDB13222</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">0.00018346</td><td class="ca">InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)</td><td class="ca">-1.70</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Nitrogen oxides</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB32439" target="_blank" class="btn">HMDB32439</a></td><td class="ca">H3NO</td><td class="ca">33.021463723</td><td class="ca">M+ACN+H</td><td class="ca">+</td><td class="ca">75.055287</td><td class="ca">0.00018446</td><td class="ca">InChI=1S/H3NO/c1-2/h1H3</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB04327" target="_blank" class="btn">HMDB04327</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">0.00015697</td><td class="ca">InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3</td><td class="ca">0.84</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB62103" target="_blank" class="btn">HMDB62103</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">0.00015697</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB11469" target="_blank" class="btn">HMDB11469</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">0.00015697</td><td class="ca">InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3</td><td class="ca">0.66</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Isobutanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB06006" target="_blank" class="btn">HMDB06006</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">0.00015697</td><td class="ca">InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3</td><td class="ca">0.60</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Methylpropan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31456" target="_blank" class="btn">HMDB31456</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">0.00015697</td><td class="ca">InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3</td><td class="ca">0.70</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">L-Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00191" target="_blank" class="btn">HMDB00191</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">0.00012294</td><td class="ca">InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1</td><td class="ca">-3.52</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Ethyl nitrite</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31239" target="_blank" class="btn">HMDB31239</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">0.00012294</td><td class="ca">InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3</td><td class="ca">0.42</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00123" target="_blank" class="btn">HMDB00123</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">0.00012294</td><td class="ca">InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)</td><td class="ca">-3.34</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetohydroxamic Acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB14691" target="_blank" class="btn">HMDB14691</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">0.00012294</td><td class="ca">InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)</td><td class="ca">-1.46</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Iminodiacetic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB11753" target="_blank" class="btn">HMDB11753</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">0.00012294</td><td class="ca">InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)</td><td class="ca">-2.50</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB12136" target="_blank" class="btn">HMDB12136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">0.00015477</td><td class="ca">InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3</td><td class="ca">-1.03</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00925" target="_blank" class="btn">HMDB00925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">0.00015477</td><td class="ca">InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3</td><td class="ca">-2.01</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Allyl alcohol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31652" target="_blank" class="btn">HMDB31652</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00015677</td><td class="ca">InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2</td><td class="ca">-0.03</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB62143" target="_blank" class="btn">HMDB62143</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00015677</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methyloxirane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31558" target="_blank" class="btn">HMDB31558</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00015677</td><td class="ca">InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3</td><td class="ca">0.04</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB12136" target="_blank" class="btn">HMDB12136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">0.00024168</td><td class="ca">InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3</td><td class="ca">-1.03</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00925" target="_blank" class="btn">HMDB00925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">0.00024168</td><td class="ca">InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3</td><td class="ca">-2.01</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Allyl alcohol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31652" target="_blank" class="btn">HMDB31652</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00024368</td><td class="ca">InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2</td><td class="ca">-0.03</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB62143" target="_blank" class="btn">HMDB62143</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00024368</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methyloxirane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31558" target="_blank" class="btn">HMDB31558</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">0.00024368</td><td class="ca">InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3</td><td class="ca">0.04</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
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+<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct_Type</th><th>Adduct MW (Da)</th><th>Delta</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nitrosodimethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031419" target="_blank" class="btn">HMDB0031419</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3</td><td class="ca">-0.53</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetylhydrazine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060428" target="_blank" class="btn">HMDB0060428</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)</td><td class="ca">-0.78</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">glycinamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062472" target="_blank" class="btn">HMDB0062472</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)</td><td class="ca">-2.49</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Creatine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000064" target="_blank" class="btn">HMDB0000064</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)</td><td class="ca">-1.59</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Beta-Guanidinopropionic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013222" target="_blank" class="btn">HMDB0013222</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)</td><td class="ca">-1.70</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0155221" target="_blank" class="btn">HMDB0155221</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004327" target="_blank" class="btn">HMDB0004327</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3</td><td class="ca">0.84</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062103" target="_blank" class="btn">HMDB0062103</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062326" target="_blank" class="btn">HMDB0062326</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3</td><td class="ca">1.12</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0011469" target="_blank" class="btn">HMDB0011469</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3</td><td class="ca">0.66</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">L-Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000191" target="_blank" class="btn">HMDB0000191</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1</td><td class="ca">-3.52</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Ethyl nitrite</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031239" target="_blank" class="btn">HMDB0031239</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3</td><td class="ca">0.42</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-deoxy-1-(N6-lysino)-D-fructose</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062186" target="_blank" class="btn">HMDB0062186</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507709</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)</td><td class="ca">-3.52</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000123" target="_blank" class="btn">HMDB0000123</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)</td><td class="ca">-3.34</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetohydroxamic Acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0014691" target="_blank" class="btn">HMDB0014691</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)</td><td class="ca">-1.46</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">3-aminopropan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2</td><td class="ca">-1.01</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3</td><td class="ca">-1.03</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-(methylamino)ethan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3</td><td class="ca">-1.05</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3</td><td class="ca">-2.01</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Allyl alcohol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031652" target="_blank" class="btn">HMDB0031652</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">2</td><td class="ca">InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2</td><td class="ca">-0.03</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">3-aminopropan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2</td><td class="ca">-1.01</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3</td><td class="ca">-1.03</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-(methylamino)ethan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3</td><td class="ca">-1.05</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3</td><td class="ca">-2.01</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Allyl alcohol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031652" target="_blank" class="btn">HMDB0031652</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">3</td><td class="ca">InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2</td><td class="ca">-0.03</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
\ No newline at end of file
--- a/test-data/out_test02.tabular	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test02.tabular	Fri Jan 19 09:38:17 2018 -0500
@@ -1,7 +1,7 @@
 id	mz	rt	hmdb(delta::name::mz::formula::adduct::id)
 1	7.02080998	49.38210915	NONE
-2	75.05547146	0.658528069	0.00018246::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB31419 | 0.00018246::[Acetylhydrazine]::74.048012824::C2H6N2O::[M+H]::HMDB60428 | 0.00018346::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB00064 | 0.00018346::[Beta-Guanidinopropionic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB13222 | 0.00018446::[Nitrogen oxides]::33.021463723::H3NO::[M+ACN+H]::HMDB32439
-3	75.08059797	1743.94267	0.00015697::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB04327 | 0.00015697::[UNKNOWN]::74.073164942::C4H10O::[M+H]::HMDB62103 | 0.00015697::[2-Butanol]::74.073164942::C4H10O::[M+H]::HMDB11469 | 0.00015697::[Isobutanol]::74.073164942::C4H10O::[M+H]::HMDB06006 | 0.00015697::[2-Methylpropan-2-ol]::74.073164942::C4H10O::[M+H]::HMDB31456
-4	76.03942694	51.23158899	0.00012294::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB00191 | 0.00012294::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB31239 | 0.00012294::[Glycine]::75.032028409::C2H5NO2::[M+H]::HMDB00123 | 0.00012294::[Acetohydroxamic Acid]::75.032028409::C2H5NO2::[M+H]::HMDB14691 | 0.00012294::[Iminodiacetic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB11753
-5	76.07584477	50.51249853	0.00015477::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB12136 | 0.00015477::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB00925 | 0.00015677::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB31652 | 0.00015677::[UNKNOWN]::58.041864813::C3H6O::[M+NH4]::HMDB62143 | 0.00015677::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB31558
-6	76.07593168	0.149308136	0.00024168::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB12136 | 0.00024168::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB00925 | 0.00024368::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB31652 | 0.00024368::[UNKNOWN]::58.041864813::C3H6O::[M+NH4]::HMDB62143 | 0.00024368::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB31558
+2	75.05547146	0.658528069	2::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB0031419 | 2::[Acetylhydrazine]::74.048012824::C2H6N2O::[M+H]::HMDB0060428 | 2::[glycinamide]::74.048012824::C2H6N2O::[M+H]::HMDB0062472 | 2::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0000064 | 2::[Beta-Guanidinopropionic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0013222
+3	75.08059797	1743.94267	0::[UNKNOWN]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0155221 | 2::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0004327 | 2::[UNKNOWN]::74.073164942::C4H10O::[M+H]::HMDB0062103 | 2::[1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether]::74.073164942::C4H10O::[M+H]::HMDB0062326 | 2::[2-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0011469
+4	76.03942694	51.23158899	2::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB0000191 | 2::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB0031239 | 2::[1-deoxy-1-(N6-lysino)-D-fructose]::133.037507709::C4H7NO4::[M+H+NH4]::HMDB0062186 | 2::[Glycine]::75.032028409::C2H5NO2::[M+H]::HMDB0000123 | 2::[Acetohydroxamic Acid]::75.032028409::C2H5NO2::[M+H]::HMDB0014691
+5	76.07584477	50.51249853	2::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 2::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 2::[2-(methylamino)ethan-1-ol]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 2::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 2::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB0031652
+6	76.07593168	0.149308136	3::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 3::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 3::[2-(methylamino)ethan-1-ol]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 3::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 3::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB0031652
--- a/test-data/out_test02.txt	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test02.txt	Fri Jan 19 09:38:17 2018 -0500
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
 mz_00001	7.02080998	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
-mz_00002	75.05547146	0.00018246	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB31419
-mz_00002	75.05547146	0.00018246	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB60428
-mz_00002	75.05547146	0.00018346	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB00064
-mz_00002	75.05547146	0.00018346	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB13222
-mz_00002	75.05547146	0.00018446	[Nitrogen oxides]	33.021463723	H3NO	[M+ACN+H]	75.055287	HMDB32439
-mz_00003	75.08059797	0.00015697	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB04327
-mz_00003	75.08059797	0.00015697	[UNKNOWN]	74.073164942	C4H10O	[M+H]	75.080441	HMDB62103
-mz_00003	75.08059797	0.00015697	[2-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB11469
-mz_00003	75.08059797	0.00015697	[Isobutanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB06006
-mz_00003	75.08059797	0.00015697	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB31456
-mz_00004	76.03942694	0.00012294	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB00191
-mz_00004	76.03942694	0.00012294	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB31239
-mz_00004	76.03942694	0.00012294	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB00123
-mz_00004	76.03942694	0.00012294	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB14691
-mz_00004	76.03942694	0.00012294	[Iminodiacetic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB11753
-mz_00005	76.07584477	0.00015477	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB12136
-mz_00005	76.07584477	0.00015477	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB00925
-mz_00005	76.07584477	0.00015677	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31652
-mz_00005	76.07584477	0.00015677	[UNKNOWN]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB62143
-mz_00005	76.07584477	0.00015677	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31558
-mz_00006	76.07593168	0.00024168	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB12136
-mz_00006	76.07593168	0.00024168	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB00925
-mz_00006	76.07593168	0.00024368	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31652
-mz_00006	76.07593168	0.00024368	[UNKNOWN]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB62143
-mz_00006	76.07593168	0.00024368	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31558
+mz_00002	75.05547146	2	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0031419
+mz_00002	75.05547146	2	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
+mz_00002	75.05547146	2	[glycinamide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
+mz_00002	75.05547146	2	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0000064
+mz_00002	75.05547146	2	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00003	75.08059797	0	[UNKNOWN]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0155221
+mz_00003	75.08059797	2	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0004327
+mz_00003	75.08059797	2	[UNKNOWN]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062103
+mz_00003	75.08059797	2	[1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062326
+mz_00003	75.08059797	2	[2-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0011469
+mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
+mz_00004	76.03942694	2	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
+mz_00004	76.03942694	2	[1-deoxy-1-(N6-lysino)-D-fructose]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062186
+mz_00004	76.03942694	2	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0000123
+mz_00004	76.03942694	2	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0014691
+mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00005	76.07584477	2	[2-(methylamino)ethan-1-ol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00005	76.07584477	2	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
+mz_00005	76.07584477	2	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031652
+mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00006	76.07593168	3	[2-(methylamino)ethan-1-ol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00006	76.07593168	3	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
+mz_00006	76.07593168	3	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031652
--- a/test-data/out_test03.html	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test03.html	Fri Jan 19 09:38:17 2018 -0500
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct_Type</th><th>Adduct MW (Da)</th><th>Delta</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Hydroxidodioxidosulfidosulfate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB60293" target="_blank" class="btn">HMDB60293</a></td><td class="ca">H2O3S2</td><td class="ca">113.94453531</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">175.009875</td><td class="ca">0.000125</td><td class="ca">InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Mesna</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB03745" target="_blank" class="btn">HMDB03745</a></td><td class="ca">C2H6O3S2</td><td class="ca">141.975835438</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">175.009324</td><td class="ca">0.000676</td><td class="ca">InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)</td><td class="ca">-1.53</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Silicic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31436" target="_blank" class="btn">HMDB31436</a></td><td class="ca">H4O4Si</td><td class="ca">95.987885149</td><td class="ca">M+DMSO+H</td><td class="ca">+</td><td class="ca">175.009105</td><td class="ca">0.000895</td><td class="ca">InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">De-O-methylsterigmatocystin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB33657" target="_blank" class="btn">HMDB33657</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">0.000914</td><td class="ca">InChI=1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H</td><td class="ca">2.72</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aurantricholide B</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB35230" target="_blank" class="btn">HMDB35230</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">0.000914</td><td class="ca">InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H</td><td class="ca">3.05</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB04043" target="_blank" class="btn">HMDB04043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">0.000875</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB36086" target="_blank" class="btn">HMDB36086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">0.000875</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB04472" target="_blank" class="btn">HMDB04472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">0.000875</td><td class="ca">InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3</td><td class="ca">3.36</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Geraniol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB05812" target="_blank" class="btn">HMDB05812</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">0.000875</td><td class="ca">InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-(-)-p-Menth-1-en-3-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB35861" target="_blank" class="btn">HMDB35861</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">0.000875</td><td class="ca">InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s1</td><td class="ca">2.64</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB60836" target="_blank" class="btn">HMDB60836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">0.000683</td><td class="ca">InChI=1/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.33</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB60838" target="_blank" class="btn">HMDB60838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">0.000683</td><td class="ca">InChI=1/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.31</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Benzyl glycinate 4-methylbenzenesulfonate salt</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB33374" target="_blank" class="btn">HMDB33374</a></td><td class="ca">C16H19NO5S</td><td class="ca">337.098393413</td><td class="ca">M+2ACN+H</td><td class="ca">+</td><td class="ca">420.158763</td><td class="ca">0.001237</td><td class="ca">InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Glutarylglycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB00590" target="_blank" class="btn">HMDB00590</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">0.001268</td><td class="ca">InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.82</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Acetylglutamic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB01138" target="_blank" class="btn">HMDB01138</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">0.001268</td><td class="ca">InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.67</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Niazicinin A</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB31947" target="_blank" class="btn">HMDB31947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">0.001444</td><td class="ca">InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)</td><td class="ca">0.57</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Mulberrofuran T</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB35940" target="_blank" class="btn">HMDB35940</a></td><td class="ca">C44H44O9</td><td class="ca">716.298533006</td><td class="ca">M+ACN+Na</td><td class="ca">+</td><td class="ca">780.314298</td><td class="ca">0.005702</td><td class="ca">InChI=1/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3</td><td class="ca">5.95</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB33906" target="_blank" class="btn">HMDB33906</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">0.007526</td><td class="ca">InChI=1/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3</td><td class="ca">2.58</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-Grandmarin isovalerate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB39032" target="_blank" class="btn">HMDB39032</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">0.007526</td><td class="ca">InChI=1/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB32731" target="_blank" class="btn">HMDB32731</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">0.007526</td><td class="ca">InChI=1/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-</td><td class="ca">0.83</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB35451" target="_blank" class="btn">HMDB35451</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">0.005681</td><td class="ca">InChI=1/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1</td><td class="ca">1.22</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Petanin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB38095" target="_blank" class="btn">HMDB38095</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">0.005681</td><td class="ca">InChI=1/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1</td><td class="ca">1.58</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Kaempferide 3-rhamnoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB40803" target="_blank" class="btn">HMDB40803</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296924</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">0.008359</td><td class="ca">InChI=1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3</td><td class="ca">1.45</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Glycitin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB02219" target="_blank" class="btn">HMDB02219</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296924</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">0.008359</td><td class="ca">InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3</td><td class="ca">0.83</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Calycosin 7-galactoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB38821" target="_blank" class="btn">HMDB38821</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296924</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">0.008359</td><td class="ca">InChI=1/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3</td><td class="ca">0.80</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">NPC</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB60499" target="_blank" class="btn">HMDB60499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">0.001166</td><td class="ca">InChI=1/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/s2</td><td class="ca">2.40</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Cellulose triacetate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB32198" target="_blank" class="btn">HMDB32198</a></td><td class="ca">C30H34Cl2N4O</td><td class="ca">536.210967144</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">1100.445054</td><td class="ca">0.004946</td><td class="ca">InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36)</td><td class="ca">7.37</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis X trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB06568" target="_blank" class="btn">HMDB06568</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">0.014838</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.26</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB02060" target="_blank" class="btn">HMDB02060</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">0.014838</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.25</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis a trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB06582" target="_blank" class="btn">HMDB06582</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">0.014838</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.27</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { 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+<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct_Type</th><th>Adduct MW (Da)</th><th>Delta</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Hydroxidodioxidosulfidosulfate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060293" target="_blank" class="btn">HMDB0060293</a></td><td class="ca">H2O3S2</td><td class="ca">113.94453531</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">175.009875</td><td class="ca">1</td><td class="ca">InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Mesna</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0003745" target="_blank" class="btn">HMDB0003745</a></td><td class="ca">C2H6O3S2</td><td class="ca">141.975835438</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">175.009324</td><td class="ca">4</td><td class="ca">InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)</td><td class="ca">-1.53</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Silicic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031436" target="_blank" class="btn">HMDB0031436</a></td><td class="ca">H4O4Si</td><td class="ca">95.987885149</td><td class="ca">M+DMSO+H</td><td class="ca">+</td><td class="ca">175.009105</td><td class="ca">5</td><td class="ca">InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">De-O-methylsterigmatocystin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033657" target="_blank" class="btn">HMDB0033657</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">5</td><td class="ca">InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H</td><td class="ca">2.72</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aurantricholide B</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035230" target="_blank" class="btn">HMDB0035230</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">5</td><td class="ca">InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H</td><td class="ca">3.05</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004043" target="_blank" class="btn">HMDB0004043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0036086" target="_blank" class="btn">HMDB0036086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004472" target="_blank" class="btn">HMDB0004472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3</td><td class="ca">3.36</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Geraniol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0005812" target="_blank" class="btn">HMDB0005812</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-(-)-p-Menth-1-en-3-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035861" target="_blank" class="btn">HMDB0035861</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s1</td><td class="ca">2.64</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060836" target="_blank" class="btn">HMDB0060836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.33</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060838" target="_blank" class="btn">HMDB0060838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.31</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Benzyl glycinate 4-methylbenzenesulfonate salt</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033374" target="_blank" class="btn">HMDB0033374</a></td><td class="ca">C16H19NO5S</td><td class="ca">337.098393413</td><td class="ca">M+2ACN+H</td><td class="ca">+</td><td class="ca">420.158763</td><td class="ca">3</td><td class="ca">InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Glutarylglycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000590" target="_blank" class="btn">HMDB0000590</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">3</td><td class="ca">InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.82</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Acetylglutamic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001138" target="_blank" class="btn">HMDB0001138</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">3</td><td class="ca">InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.67</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Niazicinin A</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031947" target="_blank" class="btn">HMDB0031947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)</td><td class="ca">0.57</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Mulberrofuran T</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035940" target="_blank" class="btn">HMDB0035940</a></td><td class="ca">C44H44O9</td><td class="ca">716.298533006</td><td class="ca">M+ACN+Na</td><td class="ca">+</td><td class="ca">780.314298</td><td class="ca">7</td><td class="ca">InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3</td><td class="ca">5.95</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033906" target="_blank" class="btn">HMDB0033906</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3</td><td class="ca">2.58</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-Grandmarin isovalerate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0039032" target="_blank" class="btn">HMDB0039032</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0032731" target="_blank" class="btn">HMDB0032731</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-</td><td class="ca">0.83</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035451" target="_blank" class="btn">HMDB0035451</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">6</td><td class="ca">InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1</td><td class="ca">1.22</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Petanin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0038095" target="_blank" class="btn">HMDB0038095</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">6</td><td class="ca">InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1</td><td class="ca">1.58</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0153300" target="_blank" class="btn">HMDB0153300</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296908</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Kaempferide 3-rhamnoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0040803" target="_blank" class="btn">HMDB0040803</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296924</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3</td><td class="ca">1.45</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0141944" target="_blank" class="btn">HMDB0141944</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296908</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">InChI=1S/C22H22O10/c1-29-17-6-10(2-5-13(17)24)15-8-14(25)12-4-3-11(7-16(12)31-15)30-22-21(28)20(27)19(26)18(9-23)32-22/h2-8,18-24,26-28H,9H2,1H3</td><td class="ca">0.81</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">NPC</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060499" target="_blank" class="btn">HMDB0060499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">1</td><td class="ca">InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1</td><td class="ca">2.40</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Cellulose triacetate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0032198" target="_blank" class="btn">HMDB0032198</a></td><td class="ca">C30H34Cl2N4O</td><td class="ca">536.210967144</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">1100.445054</td><td class="ca">4</td><td class="ca">InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36)</td><td class="ca">7.37</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis X trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006568" target="_blank" class="btn">HMDB0006568</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.26</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0002060" target="_blank" class="btn">HMDB0002060</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.25</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis a trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006582" target="_blank" class="btn">HMDB0006582</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.27</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
\ No newline at end of file
--- a/test-data/out_test03.tabular	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test03.tabular	Fri Jan 19 09:38:17 2018 -0500
@@ -1,31 +1,31 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	0.000125	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB60293
-mz_00001	175.01	0.000676	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB03745
-mz_00001	175.01	0.000895	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB31436
-mz_00001	175.01	0.000914	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB33657
-mz_00001	175.01	0.000914	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB35230
-mz_00002	238.19	0.000875	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04043
-mz_00002	238.19	0.000875	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB36086
-mz_00002	238.19	0.000875	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04472
-mz_00002	238.19	0.000875	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB05812
-mz_00002	238.19	0.000875	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB35861
-mz_00003	420.16	0.000683	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60836
-mz_00003	420.16	0.000683	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60838
-mz_00003	420.16	0.001237	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB33374
-mz_00003	420.16	0.001268	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB00590
-mz_00003	420.16	0.001268	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB01138
-mz_00004	780.32	0.001444	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB31947
-mz_00004	780.32	0.005702	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB35940
-mz_00004	780.32	0.007526	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB33906
-mz_00004	780.32	0.007526	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB39032
-mz_00004	780.32	0.007526	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB32731
-mz_00005	956.25	0.005681	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB35451
-mz_00005	956.25	0.005681	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB38095
-mz_00005	956.25	0.008359	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB40803
-mz_00005	956.25	0.008359	[Glycitin]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB02219
-mz_00005	956.25	0.008359	[Calycosin 7-galactoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB38821
-mz_00006	1100.45	0.001166	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB60499
-mz_00006	1100.45	0.004946	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB32198
-mz_00006	1100.45	0.014838	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06568
-mz_00006	1100.45	0.014838	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB02060
-mz_00006	1100.45	0.014838	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06582
+mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
+mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
+mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
+mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
+mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
+mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
+mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
+mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
+mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
+mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
+mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
+mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
+mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
+mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
+mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
+mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
+mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
+mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
+mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
+mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
+mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
+mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
+mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
+mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
+mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
+mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
+mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
+mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
+mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
+mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582
--- a/test-data/out_test03.txt	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test03.txt	Fri Jan 19 09:38:17 2018 -0500
@@ -1,31 +1,31 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	0.000125	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB60293
-mz_00001	175.01	0.000676	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB03745
-mz_00001	175.01	0.000895	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB31436
-mz_00001	175.01	0.000914	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB33657
-mz_00001	175.01	0.000914	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB35230
-mz_00002	238.19	0.000875	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04043
-mz_00002	238.19	0.000875	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB36086
-mz_00002	238.19	0.000875	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04472
-mz_00002	238.19	0.000875	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB05812
-mz_00002	238.19	0.000875	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB35861
-mz_00003	420.16	0.000683	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60836
-mz_00003	420.16	0.000683	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60838
-mz_00003	420.16	0.001237	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB33374
-mz_00003	420.16	0.001268	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB00590
-mz_00003	420.16	0.001268	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB01138
-mz_00004	780.32	0.001444	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB31947
-mz_00004	780.32	0.005702	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB35940
-mz_00004	780.32	0.007526	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB33906
-mz_00004	780.32	0.007526	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB39032
-mz_00004	780.32	0.007526	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB32731
-mz_00005	956.25	0.005681	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB35451
-mz_00005	956.25	0.005681	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB38095
-mz_00005	956.25	0.008359	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB40803
-mz_00005	956.25	0.008359	[Glycitin]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB02219
-mz_00005	956.25	0.008359	[Calycosin 7-galactoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB38821
-mz_00006	1100.45	0.001166	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB60499
-mz_00006	1100.45	0.004946	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB32198
-mz_00006	1100.45	0.014838	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06568
-mz_00006	1100.45	0.014838	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB02060
-mz_00006	1100.45	0.014838	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06582
+mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
+mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
+mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
+mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
+mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
+mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
+mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
+mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
+mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
+mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
+mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
+mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
+mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
+mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
+mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
+mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
+mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
+mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
+mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
+mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
+mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
+mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
+mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
+mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
+mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
+mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
+mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
+mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
+mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
+mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582
--- a/wsdl_hmdb.pl	Mon Feb 20 09:55:54 2017 -0500
+++ b/wsdl_hmdb.pl	Fri Jan 19 09:38:17 2018 -0500
@@ -214,12 +214,12 @@
 help of wsdl_hmdb
 
 # wsdl_hmdb is a script to query HMDB website using mz and return a list of candidates sent by HMDB based on the ms search tool.
-# Input : formula or list of formula
+# Input : accurate mz or list of accurate masses
 # Author : Franck Giacomoni and Marion Landi
-# Email : fgiacomoni\@clermont.inra.fr
-# Version : 1.4
+# Email : fgiacomoni\@inra.fr
+# Version : 1.5
 # Created : 08/07/2012
-# Updated : 21/01/2016
+# Updated : 19/01/2018
 USAGE :		 
 		wsdl_hmdb.pl 	-mass [one mass or a string list of exact masses] -delta [mz delta] -mode [molecular species: positive|negative|neutral] -output [output tabular file] -view [output html file] 
 		
@@ -268,7 +268,7 @@
 
 =head1 AUTHOR
 
-Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+Franck Giacomoni E<lt>franck.giacomoni@inra.frE<gt>
 
 =head1 LICENSE
 
@@ -284,4 +284,6 @@
 
 version 1.4 : 21 / 01 / 2016 - a clean version for community
 
+version 1.5 : 19 / 01 / 2018 - modifiy parser to match HMDB V4.0 formats
+
 =cut
\ No newline at end of file