Mercurial > repos > recetox > isolib

annotate test-data/test1.msp @ 2:b3251a7dae25 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
author recetox
date Wed, 24 Apr 2024 14:51:32 +0000
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2
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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2 msLevel: MS1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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3 PRECURSORTYPE: [M-H]-
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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4 FORMULA: C8H6Cl2O3
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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5 charge: -1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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6 ionization_mode: negative
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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7 precursor_mz: 218.962123412
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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8 Num Peaks: 5
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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9 218.962123019909 100
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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10 219.965477859909 8.65258263418579
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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11 220.959172909909 63.9915522703273
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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12 221.962527749909 5.53692193908827
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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13 222.956222799909 10.2372969049151
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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14
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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15 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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16 msLevel: MS1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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17 PRECURSORTYPE: [M-H]-
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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18 FORMULA: C9H15N3O1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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19 charge: -1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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20 ionization_mode: negative
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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21 precursor_mz: 180.1142361
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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22 Num Peaks: 3
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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23 180.114235677909 100
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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24 181.111270637909 1.09598940142117
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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25 181.117590517909 9.73415546345901
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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26
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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27 NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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28 msLevel: MS1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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29 PRECURSORTYPE: [M-H]-
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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30 FORMULA: C5H2Cl3N1O1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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31 charge: -1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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32 ionization_mode: negative
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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33 precursor_mz: 195.912920724
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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34 Num Peaks: 7
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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35 195.912920371909 100
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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36 196.916275211909 5.40786414636612
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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37 197.909970261909 95.987328405491
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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38 198.913325101909 5.19086431789525
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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39 199.907020151909 30.7118907147453
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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40 200.910374991909 1.66085732663385
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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41 201.904070041909 3.27550259998867
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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42
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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43 NAME: 3-phenoxybenzoic acid (M-H)
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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44 msLevel: MS1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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45 PRECURSORTYPE: [M-H]-
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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46 FORMULA: C13H10O3
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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47 charge: -1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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48 ionization_mode: negative
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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49 precursor_mz: 213.05571818
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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50 Num Peaks: 2
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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51 213.055717727909 100
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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52 214.059072567909 14.0604467805519
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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53
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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54 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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55 msLevel: MS1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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56 PRECURSORTYPE: [M-H]-
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
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57 FORMULA: C13H9F1O3
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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58 charge: -1
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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59 ionization_mode: negative
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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60 precursor_mz: 231.046296368
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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61 Num Peaks: 2
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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62 231.046295895909 100
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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63 232.049650735909 14.0604467805519
b3251a7dae25 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
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64