Mercurial > repos > workflow4metabolomics > ms2snoop

diff test-data/compounds_pos.txt @ 4:856001213966 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715
author workflow4metabolomics
date Wed, 06 Jul 2022 10:38:39 +0000
parents 91a3242fd67f
children
line wrap: on
line diff
--- a/test-data/compounds_pos.txt	Wed Jun 22 13:07:01 2022 +0000
+++ b/test-data/compounds_pos.txt	Wed Jul 06 10:38:39 2022 +0000
@@ -1,33 +1,33 @@
-Compounds	mz	rt
-2-diethylamino-6-methyl pyrimidin-4-ol one	182.12879	345.0
-5-hydroxy-thiabendazole	218.03826	315.0
-acetamiprid-N-desmethyl	209.05885	526.2
-Acetochlor	270.12554	1158.6
-Avermectin B1a (Abamectin)	895.49221	1663.8
-Benzophenone-3 (Oxybenzone)	229.08592	1178.4
-Butocarboxim	191.0849	1267.8
-Carbendazim	192.07676	339.0
-Cefoperazone	646.1497	1755.0
-Chlorfenvinphos	358.97681	1255.8
-Chlormequat	122.0737	54.0
-Desisopropylatrazine	174.0541	399.0
-Dichlorvos	220.9532	763.2
-Dimethyldithiophosphate	158.96979	615.0
-Emamectin B1a	886.5311	1663.8
-Fluopyram	397.05369	1161.0
-Hydroxy-tebuconazole	324.14733	1098.6
-Isoproturon	207.14919	936.0
-Ivermectin B1a 	897.4971	1650.0
-Malathion dicarboxilic acid	274.98075	574.8
-Methamidophos	142.0086	139.2
-Metolachlor	284.14119	1158.0
-N,N-diethyl-m-toluamide ou DEET	192.13829	945.0
-Nigericin	747.4654	1663.8
-Omethoate	214.02975	237.0
-Prochloraz	376.03809	1271.4
-p-Toluenesulfonamide	172.04323	393.0
-Rifaximin	786.3596	1183.2
-Spinosad A (Spinosyn A)	732.4681	1212.0
-TCMTB	238.9766	1032.0
-Trichlorfon (Dylox)	256.9299	444.0
-Tylosin	916.5264	909.0
+Compound_name	mz	rtsec	inchikey	elemcomposition
+2-diethylamino-6-methyl pyrimidin-4-ol one	182.12879	345.0		
+5-hydroxy-thiabendazole	218.03826	315.0		
+acetamiprid-N-desmethyl	209.05885	526.2		
+Acetochlor	270.12554	1158.6		
+Avermectin B1a (Abamectin)	895.49221	1663.8		
+Benzophenone-3 (Oxybenzone)	229.08592	1178.4		
+Butocarboxim	191.0849	1267.8		
+Carbendazim	192.07676	339.0		
+Cefoperazone	646.1497	1755.0		
+Chlorfenvinphos	358.97681	1255.8		
+Chlormequat	122.0737	54.0		
+Desisopropylatrazine	174.0541	399.0		
+Dichlorvos	220.9532	763.2		
+Dimethyldithiophosphate	158.96979	615.0		
+Emamectin B1a	886.5311	1663.8		
+Fluopyram	397.05369	1161.0		
+Hydroxy-tebuconazole	324.14733	1098.6		
+Isoproturon	207.14919	936.0		
+Ivermectin B1a 	897.4971	1650.0		
+Malathion dicarboxilic acid	274.98075	574.8		
+Methamidophos	142.0086	139.2		
+Metolachlor	284.14119	1158.0		
+N,N-diethyl-m-toluamide ou DEET	192.13829	945.0		
+Nigericin	747.4654	1663.8		
+Omethoate	214.02975	237.0		
+Prochloraz	376.03809	1271.4		
+p-Toluenesulfonamide	172.04323	393.0		
+Rifaximin	786.3596	1183.2		
+Spinosad A (Spinosyn A)	732.4681	1212.0		
+TCMTB	238.9766	1032.0		
+Trichlorfon (Dylox)	256.9299	444.0		
+Tylosin	916.5264	909.0