Mercurial > repos > recetox > isolib

annotate test-data/test4.msp @ 6:f0fe957df1cc draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628
author recetox
date Thu, 12 Jun 2025 09:17:20 +0000
parents 964b4559eb1b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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2 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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3 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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4 FORMULA: C8H6Cl2O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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5 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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6 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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7 precursor_mz: 218.962123412
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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8 retention_time: 484.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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9 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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10 218.962123019909 0.522497733874767
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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11 219.965477859909 0.0452095481852623
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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12 220.959172909909 0.334354410483747
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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13 221.962527749909 0.028930291658151
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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14 222.956222799909 0.053489644338213
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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15
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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16 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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17 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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18 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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19 FORMULA: C9H15N3O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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20 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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21 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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22 precursor_mz: 180.1142361
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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23 retention_time: 451.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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24 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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25 180.114235677909 0.894221400895406
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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26 181.117590517909 0.0870449013506799
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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27
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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28 NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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29 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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30 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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31 FORMULA: C5H2Cl3N1O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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32 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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33 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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34 precursor_mz: 195.912920724
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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35 retention_time: 499.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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36 Num Peaks: 6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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37 195.912920371909 0.409514855421874
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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38 196.916275211909 0.0221460070404026
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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39 197.909970261909 0.393082369143066
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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40 198.913325101909 0.0212573605065744
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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41 199.907020151909 0.125769754857813
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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42 201.904070041909 0.0134136697366833
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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43
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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44 NAME: 3-phenoxybenzoic acid (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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45 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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46 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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47 FORMULA: C13H10O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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48 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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diff changeset
49 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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50 precursor_mz: 213.05571818
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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51 retention_time: 517.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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52 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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53 213.055717727909 0.862272901176545
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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54 214.059072567909 0.121239422373049
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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55
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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56 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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57 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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58 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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59 FORMULA: C13H9F1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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60 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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61 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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62 precursor_mz: 231.046296368
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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63 retention_time: 532.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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64 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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65 231.046295895909 0.862372073965051
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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66 232.049650735909 0.121253366510198
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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67
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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68 NAME: 4-nitrophenol (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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69 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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70 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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71 FORMULA: C6H5N1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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72 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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73 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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74 precursor_mz: 138.01966702
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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75 retention_time: 165
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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76 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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77 138.019666577909 0.926861177685563
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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78 139.023021417909 0.0601480719775732
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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79
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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80 NAME: 6-Chloronicotinic acid (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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81 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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82 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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83 FORMULA: C6H4Cl1N1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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84 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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85 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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86 precursor_mz: 155.985780048
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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87 retention_time: 172.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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88 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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89 155.985779635909 0.70398146431364
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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90 156.989134475909 0.0456844334468166
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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parents:
diff changeset
91 157.982829525909 0.22524433335484
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
92 158.986184365909 0.0146170890542613
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
93
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
94 NAME: Acetochlor mercapturate (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
95 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
96 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
97 FORMULA: C19H28N2O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
98 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
99 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
100 precursor_mz: 395.164616996
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
101 retention_time: 607.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
102 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
103 395.164616293909 0.757026298222216
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
104 396.167971133909 0.155568024288463
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
105 397.160412433909 0.0338705312921825
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
106 397.171325973909 0.0151432333356707
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
107
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
108 NAME: Alachlor mercapturate (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
109 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
110 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
111 FORMULA: C19H28N2O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
112 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
113 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
114 precursor_mz: 395.164616996
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
115 retention_time: 607.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
116 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
117 395.164616293909 0.757026298222216
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
118 396.167971133909 0.155568024288463
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
119 397.160412433909 0.0338705312921825
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
120 397.171325973909 0.0151432333356707
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
121
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
122 NAME: Bentazone (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
123 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
124 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
125 FORMULA: C10H12N2O3S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
126 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
127 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
128 precursor_mz: 239.049587244
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
129 retention_time: 747.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
130 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
131 239.049586541909 0.839597762562577
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
132 240.052941381909 0.0908086127506274
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
133 241.045382681909 0.0375649067364033
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
134
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
135 NAME: Diethylthiophosphate (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
136 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
137 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
138 FORMULA: C4H11O3P1S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
139 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
140 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
141 precursor_mz: 169.009375842
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
142 retention_time: 177
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
143 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
144 169.009374979909 0.902236924603131
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
145 170.012729819909 0.0390333977287112
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
146 171.005171119909 0.0403674800459344
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
147
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
148 NAME: Fenhexamid (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
149 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
150 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
151 FORMULA: C14H17Cl2N1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
152 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
153 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
154 precursor_mz: 300.056358144
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
155 retention_time: 689.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
156 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
157 300.056357761909 0.488625306023648
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
158 301.059712601909 0.0739877396566688
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
159 302.053407651909 0.31267891811017
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
160 303.056762491909 0.047345903096031
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
161 304.050457541909 0.0500220233301908
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
162
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
163 NAME: Fenvalerate free acid (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
164 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
165 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
166 FORMULA: C11H13Cl1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
167 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
168 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
169 precursor_mz: 211.053131336
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
170 retention_time: 585
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
171 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
172 211.053130913909 0.668860370672033
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
173 212.056485753909 0.0795763323846136
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
174 213.050180803909 0.21400706685705
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
175 214.053535643909 0.0254610651663547
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
176
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
177 NAME: Fipronil (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
178 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
179 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
180 FORMULA: C12H4Cl2F6N4O1S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
181 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
182 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
183 precursor_mz: 434.931430428
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
184 retention_time: 750
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
185 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
186 434.931429685909 0.470925930271005
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
187 435.934784525909 0.0611208828937603
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
188 436.927225825909 0.0210699568760056
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
189 436.928479575909 0.301352812823896
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
190 437.931834415909 0.0391122017250462
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
191 438.924275715909 0.0134829924676446
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
192 438.925529465909 0.0482100856840762
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
193
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
194 NAME: Fipronil sulfone (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
195 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
196 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
197 FORMULA: C12H4Cl2F6N4O2S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
198 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
199 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
200 precursor_mz: 450.926345048
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
201 retention_time: 771
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
202 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
203 450.926344305909 0.469781580260447
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
204 451.929699145909 0.0609723591483285
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
205 452.922140445909 0.0210187568807969
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
206 452.923394195909 0.300620525488734
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
207 453.926749035909 0.0390171590748543
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
208 454.919190335909 0.0134502287959482
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
209 454.920444085909 0.0480929351758639
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
210
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
211 NAME: Hydroxy-tebuconazole (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
212 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
213 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
214 FORMULA: C16H22Cl1N3O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
215 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
216 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
217 precursor_mz: 322.132778624
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
218 retention_time: 696.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
219 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
220 322.132778231909 0.626289083545843
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
221 323.136133071909 0.108380360965378
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
222 324.129828121909 0.200386053130296
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
223 325.133182961909 0.0346771376689646
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
224
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
225 NAME: Fluopyram (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
226 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
227 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
228 FORMULA: C16H11Cl1F6N2O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
229 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
230 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
231 precursor_mz: 395.039133972
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
232 retention_time: 725.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
233 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
234 395.039133449909 0.630905904516993
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
235 396.042488289909 0.10917930946458
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
236 397.036183339909 0.201863240832787
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
237 398.039538179909 0.0349327674422047
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
238
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
239 NAME: Mecoprop (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
240 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
241 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
242 FORMULA: C10H11Cl1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
243 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
244 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
245 precursor_mz: 213.032395892
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
246 retention_time: 544.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
247 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
248 213.032395469909 0.674606823518754
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
249 214.035750309909 0.0729636410760201
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
250 215.029445359909 0.215845689045599
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
251 216.032800199909 0.0233452832587477
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
252
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
253 NAME: p-Toluenesulfonamide (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
254 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
255 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
256 FORMULA: C7H9N1O2S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
257 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
258 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
259 precursor_mz: 170.028123528
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
260 retention_time: 362.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
261 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
262 170.028122815909 0.872725009190018
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
263 171.031477655909 0.0660740960157004
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
264 172.023918955909 0.0390470711554645
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
265
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
266 NAME: Triclosan (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
267 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
268 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
269 FORMULA: C12H7Cl3O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
270 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
271 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
272 precursor_mz: 286.943886504
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
273 retention_time: 811.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
274 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
275 286.943886141909 0.380052056320174
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
276 287.947240981909 0.049326477339038
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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277 288.940936031909 0.364801815411867
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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278 289.944290871909 0.0473471677942825
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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279 290.937985921909 0.116721172196194
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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280 291.941340761909 0.0151490938137989
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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281 292.935035811909 0.0124486149860777
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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282
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
283 NAME: Triclosan glucuronide (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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284 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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285 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
286 FORMULA: C18H15Cl3O8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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287 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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288 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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289 precursor_mz: 462.97597448
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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290 retention_time: 665.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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291 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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292 462.975974117909 0.350809905638863
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
293 463.979328957909 0.0682967631922016
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
294 464.973024007909 0.336733056204569
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
295 465.976378847909 0.0655562383756191
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
296 466.970073897909 0.107740354836309
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
297 467.973428737909 0.0209752272732973
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
298 468.967123787909 0.0114907875802188
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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299
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
300 NAME: Triclosan sulfate (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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301 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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302 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
303 FORMULA: C12H7Cl3O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
304 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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305 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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306 precursor_mz: 366.900701364
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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307 retention_time: 695.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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308 Num Peaks: 9
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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309 366.900700731909 0.35838606486982
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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diff changeset
310 367.904055571909 0.0465144756184018
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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diff changeset
311 368.896496871909 0.0160347486650883
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
312 368.897750621909 0.34400520904611
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
313 369.901105461909 0.0446480024679274
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
314 370.893546761909 0.0153913268601534
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
315 370.894800511909 0.110067136579695
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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diff changeset
316 371.898155351909 0.0142854749184604
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
317 372.891850401909 0.011738944872808
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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318
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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319 NAME: acetamiprid-N-desmethyl (M-H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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320 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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321 PRECURSORTYPE: [M-H]-
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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322 FORMULA: C9H9N4Cl1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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323 charge: -1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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324 ionization_mode: negative
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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diff changeset
325 precursor_mz: 207.044297968
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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326 retention_time: 402.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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327 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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328 207.044297585909 0.677107477201592
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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329 208.047652425909 0.0659106944855082
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
330 209.041347475909 0.216645792599876
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
331 210.044702315909 0.0210886382567149
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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332