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

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planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715
author workflow4metabolomics
date Wed, 06 Jul 2022 10:38:39 +0000
parents 91a3242fd67f
children
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856001213966 planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715
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1 Compound_name mz rtsec inchikey elemcomposition
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2 2-diethylamino-6-methyl pyrimidin-4-ol one 182.12879 345.0
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3 5-hydroxy-thiabendazole 218.03826 315.0
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4 acetamiprid-N-desmethyl 209.05885 526.2
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5 Acetochlor 270.12554 1158.6
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6 Avermectin B1a (Abamectin) 895.49221 1663.8
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7 Benzophenone-3 (Oxybenzone) 229.08592 1178.4
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8 Butocarboxim 191.0849 1267.8
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9 Carbendazim 192.07676 339.0
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10 Cefoperazone 646.1497 1755.0
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11 Chlorfenvinphos 358.97681 1255.8
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12 Chlormequat 122.0737 54.0
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13 Desisopropylatrazine 174.0541 399.0
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14 Dichlorvos 220.9532 763.2
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15 Dimethyldithiophosphate 158.96979 615.0
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16 Emamectin B1a 886.5311 1663.8
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17 Fluopyram 397.05369 1161.0
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18 Hydroxy-tebuconazole 324.14733 1098.6
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19 Isoproturon 207.14919 936.0
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20 Ivermectin B1a 897.4971 1650.0
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21 Malathion dicarboxilic acid 274.98075 574.8
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22 Methamidophos 142.0086 139.2
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23 Metolachlor 284.14119 1158.0
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24 N,N-diethyl-m-toluamide ou DEET 192.13829 945.0
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25 Nigericin 747.4654 1663.8
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26 Omethoate 214.02975 237.0
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27 Prochloraz 376.03809 1271.4
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28 p-Toluenesulfonamide 172.04323 393.0
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29 Rifaximin 786.3596 1183.2
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30 Spinosad A (Spinosyn A) 732.4681 1212.0
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31 TCMTB 238.9766 1032.0
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32 Trichlorfon (Dylox) 256.9299 444.0
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33 Tylosin 916.5264 909.0