Mercurial > repos > recetox > isolib
diff test-data/test5.tabular @ 5:964b4559eb1b draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
| author | recetox |
|---|---|
| date | Thu, 15 May 2025 16:42:56 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test5.tabular Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,103 @@ +name formula adduct charge ionization_mode precursor_mz msLevel rt mz +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 218.962123019909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:0) [M-H]- -1 negative 218.962123412 1 484.2 219.965477859909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 220.959172909909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:1, 37Cl:1) [M-H]- -1 negative 218.962123412 1 484.2 221.962527749909 +2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) C8H6Cl2O3 (13C:0, 37Cl:2) [M-H]- -1 negative 218.962123412 1 484.2 222.956222799909 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:0) [M-H]- -1 negative 180.1142361 1 451.8 180.114235677909 +2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) C9H15N3O1 (13C:1) [M-H]- -1 negative 180.1142361 1 451.8 181.117590517909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 195.912920371909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:0) [M-H]- -1 negative 195.912920724 1 499.2 196.916275211909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 197.909970261909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:1, 37Cl:1) [M-H]- -1 negative 195.912920724 1 499.2 198.913325101909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:2) [M-H]- -1 negative 195.912920724 1 499.2 199.907020151909 +3,5,6-Trichloro-2-pyridinol (M-H) C5H2Cl3N1O1 (13C:0, 37Cl:3) [M-H]- -1 negative 195.912920724 1 499.2 201.904070041909 +3-phenoxybenzoic acid (M-H) C13H10O3 (13C:0) [M-H]- -1 negative 213.05571818 1 517.8 213.055717727909 +3-phenoxybenzoic acid (M-H) C13H10O3 (13C:1) [M-H]- -1 negative 213.05571818 1 517.8 214.059072567909 +4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:0) [M-H]- -1 negative 231.04629636800001 1 532.2 231.046295895909 +4-Fluoro-3-phenoxybenzoic acid (M-H) C13H9F1O3 (13C:1) [M-H]- -1 negative 231.04629636800001 1 532.2 232.049650735909 +4-nitrophenol (M-H) C6H5N1O3 (13C:0) [M-H]- -1 negative 138.01966702000001 1 165 138.019666577909 +4-nitrophenol (M-H) C6H5N1O3 (13C:1) [M-H]- -1 negative 138.01966702000001 1 165 139.023021417909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 155.985779635909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 155.985780048 1 172.2 156.989134475909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 157.982829525909 +6-Chloronicotinic acid (M-H) C6H4Cl1N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 155.985780048 1 172.2 158.986184365909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 +Acetochlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 395.164616293909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:1, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 396.167971133909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:0, 34S:1) [M-H]- -1 negative 395.164616996 1 607.2 397.160412433909 +Alachlor mercapturate (M-H) C19H28N2O5S1 (13C:2, 34S:0) [M-H]- -1 negative 395.164616996 1 607.2 397.171325973909 +Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 239.049586541909 +Bentazone (M-H) C10H12N2O3S1 (13C:1, 34S:0) [M-H]- -1 negative 239.049587244 1 747.6 240.052941381909 +Bentazone (M-H) C10H12N2O3S1 (13C:0, 34S:1) [M-H]- -1 negative 239.049587244 1 747.6 241.045382681909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:0) [M-H]- -1 negative 169.009375842 1 177 169.009374979909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:1, 34S:0) [M-H]- -1 negative 169.009375842 1 177 170.012729819909 +Diethylthiophosphate (M-H) C4H11O3P1S1 (13C:0, 34S:1) [M-H]- -1 negative 169.009375842 1 177 171.005171119909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 300.056357761909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 300.056358144 1 689.4 301.059712601909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 302.053407651909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 300.056358144 1 689.4 303.056762491909 +Fenhexamid (M-H) C14H17Cl2N1O2 (13C:0, 37Cl:2) [M-H]- -1 negative 300.056358144 1 689.4 304.050457541909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 211.053130913909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:0) [M-H]- -1 negative 211.053131336 1 585 212.056485753909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:0, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 213.050180803909 +Fenvalerate free acid (M-H) C11H13Cl1O2 (13C:1, 37Cl:1) [M-H]- -1 negative 211.053131336 1 585 214.053535643909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 434.931429685909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 434.931430428 1 750 435.934784525909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 434.931430428 1 750 436.927225825909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 434.931430428 1 750 436.928479575909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 434.931430428 1 750 437.931834415909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 434.931430428 1 750 438.924275715909 +Fipronil (M-H) C12H4Cl2F6N4O1S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 434.931430428 1 750 438.925529465909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 450.926344305909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 451.929699145909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 452.922140445909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 452.923394195909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 453.926749035909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 450.92634504800003 1 771 454.919190335909 +Fipronil sulfone (M-H) C12H4Cl2F6N4O2S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 450.92634504800003 1 771 454.920444085909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:0) [M-H]- -1 negative 322.132778624 1 696.6 322.132778231909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:0) [M-H]- -1 negative 322.132778624 1 696.6 323.136133071909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:0, 37Cl:1) [M-H]- -1 negative 322.132778624 1 696.6 324.129828121909 +Hydroxy-tebuconazole (M-H) C16H22Cl1N3O2 (13C:1, 37Cl:1) [M-H]- -1 negative 322.132778624 1 696.6 325.133182961909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 395.039133449909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:0) [M-H]- -1 negative 395.039133972 1 725.4 396.042488289909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:0, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 397.036183339909 +Fluopyram (M-H) C16H11Cl1F6N2O1 (13C:1, 37Cl:1) [M-H]- -1 negative 395.039133972 1 725.4 398.039538179909 +Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 213.032395469909 +Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:0) [M-H]- -1 negative 213.032395892 1 544.8 214.035750309909 +Mecoprop (M-H) C10H11Cl1O3 (13C:0, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 215.029445359909 +Mecoprop (M-H) C10H11Cl1O3 (13C:1, 37Cl:1) [M-H]- -1 negative 213.032395892 1 544.8 216.032800199909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 170.028122815909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:1, 34S:0) [M-H]- -1 negative 170.028123528 1 362.4 171.031477655909 +p-Toluenesulfonamide (M-H) C7H9N1O2S1 (13C:0, 34S:1) [M-H]- -1 negative 170.028123528 1 362.4 172.023918955909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 286.943886141909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:0) [M-H]- -1 negative 286.943886504 1 811.8 287.947240981909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 288.940936031909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:1) [M-H]- -1 negative 286.943886504 1 811.8 289.944290871909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 290.937985921909 +Triclosan (M-H) C12H7Cl3O2 (13C:1, 37Cl:2) [M-H]- -1 negative 286.943886504 1 811.8 291.941340761909 +Triclosan (M-H) C12H7Cl3O2 (13C:0, 37Cl:3) [M-H]- -1 negative 286.943886504 1 811.8 292.935035811909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:0) [M-H]- -1 negative 462.97597448 1 665.4 462.975974117909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:0) [M-H]- -1 negative 462.97597448 1 665.4 463.979328957909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:1) [M-H]- -1 negative 462.97597448 1 665.4 464.973024007909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:1) [M-H]- -1 negative 462.97597448 1 665.4 465.976378847909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:2) [M-H]- -1 negative 462.97597448 1 665.4 466.970073897909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:1, 37Cl:2) [M-H]- -1 negative 462.97597448 1 665.4 467.973428737909 +Triclosan glucuronide (M-H) C18H15Cl3O8 (13C:0, 37Cl:3) [M-H]- -1 negative 462.97597448 1 665.4 468.967123787909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 366.900700731909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:0, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 367.904055571909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:0, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 368.896496871909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 368.897750621909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:1, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 369.901105461909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:1, 34S:1) [M-H]- -1 negative 366.900701364 1 695.4 370.893546761909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:2, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 370.894800511909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:1, 37Cl:2, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 371.898155351909 +Triclosan sulfate (M-H) C12H7Cl3O5S1 (13C:0, 37Cl:3, 34S:0) [M-H]- -1 negative 366.900701364 1 695.4 372.891850401909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 207.044297585909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 37Cl:0) [M-H]- -1 negative 207.044297968 1 402.6 208.047652425909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:0, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 209.041347475909 +acetamiprid-N-desmethyl (M-H) C9H9N4Cl1 (13C:1, 37Cl:1) [M-H]- -1 negative 207.044297968 1 402.6 210.044702315909