diff test-data/test7.msp @ 5:964b4559eb1b draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test7.msp	Thu May 15 16:42:56 2025 +0000
@@ -0,0 +1,352 @@
+NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C8H6Cl2O3
+charge: 1
+ionization_mode: positive
+precursor_mz: 220.976675412
+retention_time: 484.2
+Num Peaks: 5
+220.976675924091 100
+221.980030764091 8.65258263418579
+222.973725814091 63.9915522703273
+223.977080654091 5.53692193908827
+224.970775704091 10.2372969049151
+
+NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C9H15N3O1
+charge: 1
+ionization_mode: positive
+precursor_mz: 182.1287881
+retention_time: 451.8
+Num Peaks: 3
+182.128788582091 100
+183.125823542091 1.09598940142117
+183.132143422091 9.73415546345901
+
+NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C5H2Cl3N1O1
+charge: 1
+ionization_mode: positive
+precursor_mz: 197.927472724
+retention_time: 499.2
+Num Peaks: 7
+197.927473276091 100
+198.930828116091 5.40786414636612
+199.924523166091 95.987328405491
+200.927878006091 5.19086431789525
+201.921573056091 30.7118907147453
+202.924927896091 1.66085732663385
+203.918622946091 3.27550259998867
+
+NAME: 3-phenoxybenzoic acid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C13H10O3
+charge: 1
+ionization_mode: positive
+precursor_mz: 215.07027018
+retention_time: 517.8
+Num Peaks: 2
+215.070270632091 100
+216.073625472091 14.0604467805519
+
+NAME: 4-Fluoro-3-phenoxybenzoic acid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C13H9F1O3
+charge: 1
+ionization_mode: positive
+precursor_mz: 233.060848368
+retention_time: 532.2
+Num Peaks: 2
+233.060848800091 100
+234.064203640091 14.0604467805519
+
+NAME: 4-nitrophenol (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C6H5N1O3
+charge: 1
+ionization_mode: positive
+precursor_mz: 140.03421902
+retention_time: 165
+Num Peaks: 2
+140.034219482091 100
+141.037574322091 6.48943697563934
+
+NAME: 6-Chloronicotinic acid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C6H4Cl1N1O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 158.000332048
+retention_time: 172.2
+Num Peaks: 4
+158.000332540091 100
+159.003687380091 6.48943697563934
+159.997382430091 31.9957761351637
+161.000737270091 2.0763457271581
+
+NAME: Acetochlor mercapturate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C19H28N2O5S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 397.179168996
+retention_time: 607.2
+Num Peaks: 5
+397.179169198091 100
+398.182524038091 20.5498837561912
+399.174965338091 4.47415517422887
+399.183414978091 1.02749681726596
+399.185878878091 2.00035763238777
+
+NAME: Alachlor mercapturate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C19H28N2O5S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 397.179168996
+retention_time: 607.2
+Num Peaks: 5
+397.179169198091 100
+398.182524038091 20.5498837561912
+399.174965338091 4.47415517422887
+399.183414978091 1.02749681726596
+399.185878878091 2.00035763238777
+
+NAME: Bentazone (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C10H12N2O3S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 241.064139244
+retention_time: 747.6
+Num Peaks: 3
+241.064139446091 100
+242.067494286091 10.8157282927322
+243.059935586091 4.47415517422887
+
+NAME: Diethylthiophosphate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C4H11O3P1S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 171.023927842
+retention_time: 177
+Num Peaks: 3
+171.023927884091 100
+172.027282724091 4.32629131709289
+173.019724024091 4.47415517422887
+
+NAME: Fenhexamid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C14H17Cl2N1O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 302.070910144
+retention_time: 689.4
+Num Peaks: 7
+302.070910666091 100
+303.074265506091 15.1420196098251
+304.067960556091 63.9915522703273
+304.077620346091 1.0645178043701
+305.071315396091 9.68961339340446
+306.065010446091 10.2372969049151
+307.068365286091 1.55013350485826
+
+NAME: Fenvalerate free acid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C11H13Cl1O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 213.067683336
+retention_time: 585
+Num Peaks: 4
+213.067683818091 100
+214.071038658091 11.8973011220055
+215.064733708091 31.9957761351637
+216.068088548091 3.80663383312318
+
+NAME: Fipronil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4Cl2F6N4O1S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 436.945982428
+retention_time: 750
+Num Peaks: 9
+436.945982590091 100
+437.943017550091 1.4613192018949
+437.949337430091 12.9788739512787
+438.941778730091 4.47415517422887
+438.943032480091 63.9915522703273
+439.946387320091 8.3053829086324
+440.938828620091 2.86308134697222
+440.940082370091 10.2372969049151
+441.943437210091 1.32868586130708
+
+NAME: Fipronil sulfone (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4Cl2F6N4O2S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 452.940897048
+retention_time: 771
+Num Peaks: 9
+452.940897210091 100
+453.937932170091 1.4613192018949
+453.944252050091 12.9788739512787
+454.936693350091 4.47415517422887
+454.937947100091 63.9915522703273
+455.941301940091 8.3053829086324
+456.933743240091 2.86308134697222
+456.934996990091 10.2372969049151
+457.938351830091 1.32868586130708
+
+NAME: Hydroxy-tebuconazole (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C16H22Cl1N3O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 324.147330624
+retention_time: 696.6
+Num Peaks: 6
+324.147331136091 100
+325.144366096091 1.09598940142117
+325.150685976091 17.3051652683716
+326.144381026091 31.9957761351637
+326.154040816091 1.4037597420265
+327.147735866091 5.53692193908827
+
+NAME: Fluopyram (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C16H11Cl1F6N2O1
+charge: 1
+ionization_mode: positive
+precursor_mz: 397.053685972
+retention_time: 725.4
+Num Peaks: 5
+397.053686354091 100
+398.057041194091 17.3051652683716
+399.050736244091 31.9957761351637
+399.060396034091 1.4037597420265
+400.054091084091 5.53692193908827
+
+NAME: Mecoprop (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C10H11Cl1O3
+charge: 1
+ionization_mode: positive
+precursor_mz: 215.046947892
+retention_time: 544.8
+Num Peaks: 4
+215.046948374091 100
+216.050303214091 10.8157282927322
+217.043998264091 31.9957761351637
+218.047353104091 3.46057621193017
+
+NAME: p-Toluenesulfonamide (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C7H9N1O2S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 172.042675528
+retention_time: 362.4
+Num Peaks: 3
+172.042675720091 100
+173.046030560091 7.57100980491256
+174.038471860091 4.47415517422887
+
+NAME: Triclosan (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H7Cl3O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 288.958438504
+retention_time: 811.8
+Num Peaks: 7
+288.958439046091 100
+289.961793886091 12.9788739512787
+290.955488936091 95.987328405491
+291.958843776091 12.4580743629486
+292.952538826091 30.7118907147453
+293.955893666091 3.98605758392125
+294.949588716091 3.27550259998867
+
+NAME: Triclosan glucuronide (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C18H15Cl3O8
+charge: 1
+ionization_mode: positive
+precursor_mz: 464.99052648
+retention_time: 665.4
+Num Peaks: 11
+464.990527022091 100
+465.993881862091 19.468310926918
+466.987576912091 95.987328405491
+466.994772802091 1.64399490762553
+466.997236702091 1.78979367108379
+467.990931752091 18.6871115444229
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+468.991822692091 1.57802679095207
+468.994286592091 1.71797512884389
+469.987981642091 5.97908637588188
+470.981676692091 3.27550259998867
+
+NAME: Triclosan sulfate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H7Cl3O5S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 368.915253364
+retention_time: 695.4
+Num Peaks: 11
+368.915253636091 100
+369.918608476091 12.9788739512787
+370.911049776091 4.47415517422887
+370.912303526091 95.987328405491
+370.919499416091 1.02749681726596
+371.915658366091 12.4580743629486
+372.908099666091 4.29462202045833
+372.909353416091 30.7118907147453
+373.912708256091 3.98605758392125
+374.905149556091 1.37409764751729
+374.906403306091 3.27550259998867
+
+NAME: acetamiprid-N-desmethyl (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C9H9N4Cl1
+charge: 1
+ionization_mode: positive
+precursor_mz: 209.058849968
+retention_time: 402.6
+Num Peaks: 5
+209.058850490091 100
+210.055885450091 1.4613192018949
+210.062205330091 9.73415546345901
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+