Mercurial > repos > recetox > isolib

annotate test-data/test7.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
parents:
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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diff changeset
2 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
3 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
4 FORMULA: C8H6Cl2O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
5 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
6 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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7 precursor_mz: 220.976675412
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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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
recetox
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diff changeset
9 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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10 220.976675924091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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11 221.980030764091 8.65258263418579
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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12 222.973725814091 63.9915522703273
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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13 223.977080654091 5.53692193908827
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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14 224.970775704091 10.2372969049151
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
parents:
diff changeset
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
recetox
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17 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
18 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
19 FORMULA: C9H15N3O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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20 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
21 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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22 precursor_mz: 182.1287881
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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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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diff changeset
24 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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25 182.128788582091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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26 183.125823542091 1.09598940142117
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
27 183.132143422091 9.73415546345901
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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28
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
29 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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diff changeset
30 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
31 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
32 FORMULA: C5H2Cl3N1O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
33 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
34 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
35 precursor_mz: 197.927472724
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
36 retention_time: 499.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
37 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
38 197.927473276091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
39 198.930828116091 5.40786414636612
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
40 199.924523166091 95.987328405491
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
41 200.927878006091 5.19086431789525
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
42 201.921573056091 30.7118907147453
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
43 202.924927896091 1.66085732663385
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
44 203.918622946091 3.27550259998867
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
45
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
46 NAME: 3-phenoxybenzoic acid (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
47 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
48 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
49 FORMULA: C13H10O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
50 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
51 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
52 precursor_mz: 215.07027018
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
53 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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diff changeset
54 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
55 215.070270632091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
56 216.073625472091 14.0604467805519
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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57
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
58 NAME: 4-Fluoro-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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diff changeset
59 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
60 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
61 FORMULA: C13H9F1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
62 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
63 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
64 precursor_mz: 233.060848368
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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65 retention_time: 532.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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66 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
67 233.060848800091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
68 234.064203640091 14.0604467805519
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
69
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
70 NAME: 4-nitrophenol (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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71 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
72 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
73 FORMULA: C6H5N1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
74 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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diff changeset
75 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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76 precursor_mz: 140.03421902
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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77 retention_time: 165
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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78 Num Peaks: 2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
79 140.034219482091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
80 141.037574322091 6.48943697563934
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
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81
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
82 NAME: 6-Chloronicotinic acid (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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83 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
84 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
85 FORMULA: C6H4Cl1N1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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86 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
87 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
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88 precursor_mz: 158.000332048
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
89 retention_time: 172.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
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90 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
91 158.000332540091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
92 159.003687380091 6.48943697563934
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
93 159.997382430091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
94 161.000737270091 2.0763457271581
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
95
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
96 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
97 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
98 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
99 FORMULA: C19H28N2O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
100 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
101 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
102 precursor_mz: 397.179168996
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
103 retention_time: 607.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
104 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
105 397.179169198091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
106 398.182524038091 20.5498837561912
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
107 399.174965338091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
108 399.183414978091 1.02749681726596
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
109 399.185878878091 2.00035763238777
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
110
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
111 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
112 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
113 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
114 FORMULA: C19H28N2O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
115 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
116 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
117 precursor_mz: 397.179168996
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
118 retention_time: 607.2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
119 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
120 397.179169198091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
121 398.182524038091 20.5498837561912
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
122 399.174965338091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
123 399.183414978091 1.02749681726596
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
124 399.185878878091 2.00035763238777
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
125
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
126 NAME: Bentazone (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
127 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
128 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
129 FORMULA: C10H12N2O3S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
130 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
131 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
132 precursor_mz: 241.064139244
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
133 retention_time: 747.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
134 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
135 241.064139446091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
136 242.067494286091 10.8157282927322
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
137 243.059935586091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
138
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
139 NAME: Diethylthiophosphate (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
140 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
141 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
142 FORMULA: C4H11O3P1S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
143 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
144 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
145 precursor_mz: 171.023927842
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
146 retention_time: 177
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
147 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
148 171.023927884091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
149 172.027282724091 4.32629131709289
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
150 173.019724024091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
151
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
152 NAME: Fenhexamid (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
153 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
154 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
155 FORMULA: C14H17Cl2N1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
156 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
157 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
158 precursor_mz: 302.070910144
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
159 retention_time: 689.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
160 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
161 302.070910666091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
162 303.074265506091 15.1420196098251
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
163 304.067960556091 63.9915522703273
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
164 304.077620346091 1.0645178043701
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
165 305.071315396091 9.68961339340446
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
166 306.065010446091 10.2372969049151
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
167 307.068365286091 1.55013350485826
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
168
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
169 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
170 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
171 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
172 FORMULA: C11H13Cl1O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
173 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
174 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
175 precursor_mz: 213.067683336
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
176 retention_time: 585
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
177 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
178 213.067683818091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
179 214.071038658091 11.8973011220055
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
180 215.064733708091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
181 216.068088548091 3.80663383312318
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
182
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
183 NAME: Fipronil (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
184 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
185 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
186 FORMULA: C12H4Cl2F6N4O1S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
187 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
188 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
189 precursor_mz: 436.945982428
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
190 retention_time: 750
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
191 Num Peaks: 9
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
192 436.945982590091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
193 437.943017550091 1.4613192018949
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
194 437.949337430091 12.9788739512787
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
195 438.941778730091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
196 438.943032480091 63.9915522703273
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
197 439.946387320091 8.3053829086324
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
198 440.938828620091 2.86308134697222
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
199 440.940082370091 10.2372969049151
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
200 441.943437210091 1.32868586130708
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
201
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
202 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
203 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
204 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
205 FORMULA: C12H4Cl2F6N4O2S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
206 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
207 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
208 precursor_mz: 452.940897048
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
209 retention_time: 771
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
210 Num Peaks: 9
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
211 452.940897210091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
212 453.937932170091 1.4613192018949
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
213 453.944252050091 12.9788739512787
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
214 454.936693350091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
215 454.937947100091 63.9915522703273
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
216 455.941301940091 8.3053829086324
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
217 456.933743240091 2.86308134697222
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
218 456.934996990091 10.2372969049151
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
219 457.938351830091 1.32868586130708
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
220
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
221 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
222 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
223 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
224 FORMULA: C16H22Cl1N3O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
225 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
226 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
227 precursor_mz: 324.147330624
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
228 retention_time: 696.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
229 Num Peaks: 6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
230 324.147331136091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
231 325.144366096091 1.09598940142117
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
232 325.150685976091 17.3051652683716
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
233 326.144381026091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
234 326.154040816091 1.4037597420265
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
235 327.147735866091 5.53692193908827
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
236
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
237 NAME: Fluopyram (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
238 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
239 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
240 FORMULA: C16H11Cl1F6N2O1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
241 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
242 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
243 precursor_mz: 397.053685972
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
244 retention_time: 725.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
245 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
246 397.053686354091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
247 398.057041194091 17.3051652683716
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
248 399.050736244091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
249 399.060396034091 1.4037597420265
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
250 400.054091084091 5.53692193908827
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
251
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
252 NAME: Mecoprop (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
253 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
254 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
255 FORMULA: C10H11Cl1O3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
256 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
257 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
258 precursor_mz: 215.046947892
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
259 retention_time: 544.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
260 Num Peaks: 4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
261 215.046948374091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
262 216.050303214091 10.8157282927322
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
263 217.043998264091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
264 218.047353104091 3.46057621193017
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: p-Toluenesulfonamide (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: C7H9N1O2S1
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: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
272 precursor_mz: 172.042675528
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
273 retention_time: 362.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
274 Num Peaks: 3
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
275 172.042675720091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
276 173.046030560091 7.57100980491256
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
277 174.038471860091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
278
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
279 NAME: Triclosan (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
280 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
281 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
282 FORMULA: C12H7Cl3O2
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
283 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
284 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
285 precursor_mz: 288.958438504
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
286 retention_time: 811.8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
287 Num Peaks: 7
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
288 288.958439046091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
289 289.961793886091 12.9788739512787
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
290 290.955488936091 95.987328405491
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
291 291.958843776091 12.4580743629486
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
292 292.952538826091 30.7118907147453
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
293 293.955893666091 3.98605758392125
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
294 294.949588716091 3.27550259998867
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
295
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
296 NAME: Triclosan glucuronide (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
297 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
298 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
299 FORMULA: C18H15Cl3O8
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
300 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
301 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
302 precursor_mz: 464.99052648
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
303 retention_time: 665.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
304 Num Peaks: 11
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
305 464.990527022091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
306 465.993881862091 19.468310926918
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
307 466.987576912091 95.987328405491
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
308 466.994772802091 1.64399490762553
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
309 466.997236702091 1.78979367108379
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
310 467.990931752091 18.6871115444229
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
311 468.984626802091 30.7118907147453
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
312 468.991822692091 1.57802679095207
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
313 468.994286592091 1.71797512884389
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
314 469.987981642091 5.97908637588188
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
315 470.981676692091 3.27550259998867
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
316
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
317 NAME: Triclosan sulfate (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
318 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
319 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
320 FORMULA: C12H7Cl3O5S1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
321 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
322 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
323 precursor_mz: 368.915253364
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
324 retention_time: 695.4
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
325 Num Peaks: 11
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
326 368.915253636091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
327 369.918608476091 12.9788739512787
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
328 370.911049776091 4.47415517422887
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
329 370.912303526091 95.987328405491
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
330 370.919499416091 1.02749681726596
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
331 371.915658366091 12.4580743629486
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
332 372.908099666091 4.29462202045833
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
333 372.909353416091 30.7118907147453
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
334 373.912708256091 3.98605758392125
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
335 374.905149556091 1.37409764751729
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
336 374.906403306091 3.27550259998867
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
337
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
338 NAME: acetamiprid-N-desmethyl (M+H)
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
339 msLevel: MS1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
340 PRECURSORTYPE: [M+H]+
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
341 FORMULA: C9H9N4Cl1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
342 charge: 1
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
343 ionization_mode: positive
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
344 precursor_mz: 209.058849968
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
345 retention_time: 402.6
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
346 Num Peaks: 5
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
347 209.058850490091 100
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
348 210.055885450091 1.4613192018949
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
349 210.062205330091 9.73415546345901
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
350 211.055900380091 31.9957761351637
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
351 212.059255220091 3.11451859073715
964b4559eb1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
recetox
parents:
diff changeset
352