Mercurial > repos > recetox > matchms_similarity

annotate test-data/split/chunk-size/chunk_1.msp @ 1:872d8040f713 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:25:30 +0000
parents e5010b19d64d
children
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e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 2,6-DICHLOROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H4Cl2O
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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5 LICENSE: CC BY-NC-SA
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 INSTRUMENT: VARIAN MAT-44
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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7 SMILES: Clc(c1)c(O)c(Cl)cc1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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10 INSTRUMENT_TYPE: EI-B
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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11 MS_LEVEL: MS1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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12 IONIZATION_ENERGY: 70 eV
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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13 ION_TYPE: [M]+*
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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14 IONIZATION_MODE: positive
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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15 LAST_AUTO-CURATION: 1495210335848
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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16 MOLECULAR_FORMULA: C6H4Cl2O
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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17 TOTAL_EXACT_MASS: 161.963920108
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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19 SPECTRUM_ID: JP000005
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 NOMINAL_MASS: 161.963920108
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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21 PRECURSOR_MZ: 0.0
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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22 PARENT_MASS: 161.96392
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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23 NUM PEAKS: 33
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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24 53.0 7.25
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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25 60.0 3.0
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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26 61.0 8.88
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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27 62.0 17.84
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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28 63.0 70.92
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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29 64.0 8.02
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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30 65.0 2.01
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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31 72.0 5.48
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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32 73.0 12.35
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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33 74.0 4.63
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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34 75.0 4.81
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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35 81.0 6.73
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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36 82.0 4.37
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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37 83.0 2.09
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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38 91.0 3.83
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 97.0 7.27
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 98.0 34.04
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 99.0 15.04
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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42 100.0 13.17
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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43 101.0 4.37
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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44 107.0 2.61
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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45 125.0 2.01
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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46 126.0 33.42
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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47 127.0 3.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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48 128.0 11.41
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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49 133.0 3.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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50 135.0 2.17
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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51 161.0 2.35
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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52 162.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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53 163.0 8.23
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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54 164.0 63.43
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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55 165.0 4.35
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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56 166.0 9.91
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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57
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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58 SYNONYM: 2,3-DICHLOROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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60 FORMULA: C6H4Cl2O
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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61 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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62 LICENSE: CC BY-NC-SA
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63 INSTRUMENT: VARIAN MAT-44
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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64 SMILES: Oc(c1)c(Cl)c(Cl)cc1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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66 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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67 INSTRUMENT_TYPE: EI-B
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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68 MS_LEVEL: MS1
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69 IONIZATION_ENERGY: 70 eV
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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70 ION_TYPE: [M]+*
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71 IONIZATION_MODE: positive
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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72 LAST_AUTO-CURATION: 1495210335870
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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73 MOLECULAR_FORMULA: C6H4Cl2O
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74 TOTAL_EXACT_MASS: 161.963920108
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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75 COMPOUND_NAME: 2,3-DICHLOROPHENOL
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76 SPECTRUM_ID: JP000006
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77 NOMINAL_MASS: 161.963920108
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78 PRECURSOR_MZ: 0.0
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79 PARENT_MASS: 161.96392
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80 NUM PEAKS: 42
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81 51.0 4.43
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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82 53.0 10.39
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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83 60.0 9.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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84 61.0 24.93
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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85 62.0 43.19
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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86 63.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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87 64.0 12.57
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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88 65.0 4.81
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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89 66.0 3.39
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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90 71.0 3.67
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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91 72.0 15.34
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92 73.0 25.07
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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93 74.0 11.84
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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94 75.0 8.79
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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95 81.0 4.78
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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96 82.0 3.25
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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97 83.0 2.63
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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98 84.0 3.87
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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99 85.0 2.49
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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100 87.0 5.09
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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101 89.0 2.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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102 91.0 6.02
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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103 96.0 3.11
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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104 97.0 12.05
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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105 98.0 35.88
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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106 99.0 22.09
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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107 100.0 13.5
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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108 101.0 6.26
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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109 107.0 3.33
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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110 109.0 2.73
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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111 125.0 3.11
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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112 126.0 59.16
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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113 127.0 5.61
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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114 128.0 19.32
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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115 133.0 5.33
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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116 135.0 2.84
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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117 161.0 2.52
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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118 162.0 68.96
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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119 163.0 6.51
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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120 164.0 51.64
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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121 165.0 2.9
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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122 166.0 7.58
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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123
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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124 SYNONYM: 2,4-DICHLOROPHENOL
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125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
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126 FORMULA: C6H4Cl2O
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127 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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128 LICENSE: CC BY-NC-SA
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129 INSTRUMENT: VARIAN MAT-44
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130 SMILES: Oc(c1)c(Cl)cc(Cl)c1
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131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
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132 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
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133 INSTRUMENT_TYPE: EI-B
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134 MS_LEVEL: MS1
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135 IONIZATION_ENERGY: 70 eV
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136 ION_TYPE: [M]+*
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137 IONIZATION_MODE: positive
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138 LAST_AUTO-CURATION: 1495210335864
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139 MOLECULAR_FORMULA: C6H4Cl2O
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140 TOTAL_EXACT_MASS: 161.963920108
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141 COMPOUND_NAME: 2,4-DICHLOROPHENOL
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142 SPECTRUM_ID: JP000007
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143 NOMINAL_MASS: 161.963920108
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144 PRECURSOR_MZ: 0.0
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145 PARENT_MASS: 161.96392
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146 NUM PEAKS: 37
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147 51.0 3.07
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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148 53.0 12.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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149 60.0 6.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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150 61.0 19.31
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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151 62.0 35.08
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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152 63.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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153 64.0 10.24
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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154 66.0 2.25
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155 71.0 3.05
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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156 72.0 10.59
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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157 73.0 19.52
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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158 74.0 8.59
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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159 75.0 6.44
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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160 81.0 6.82
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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161 82.0 4.45
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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162 83.0 2.77
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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163 84.0 2.03
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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164 91.0 2.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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165 96.0 3.78
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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166 97.0 31.79
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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167 98.0 38.03
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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168 99.0 21.59
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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169 100.0 13.06
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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170 101.0 4.67
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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171 125.0 4.82
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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172 126.0 20.32
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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173 127.0 3.76
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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174 128.0 7.38
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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175 133.0 4.02
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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176 134.0 2.72
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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177 135.0 2.64
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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178 161.0 19.22
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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179 162.0 94.19
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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180 163.0 15.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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181 164.0 55.32
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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182 165.0 5.54
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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183 166.0 9.19
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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184
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185 SYNONYM: 3,5-DICHLOROPHENOL
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186 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
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187 FORMULA: C6H4Cl2O
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188 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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189 LICENSE: CC BY-NC-SA
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190 INSTRUMENT: VARIAN MAT-44
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191 SMILES: Oc(c1)cc(Cl)cc(Cl)1
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192 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
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193 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
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194 INSTRUMENT_TYPE: EI-B
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195 MS_LEVEL: MS1
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196 IONIZATION_ENERGY: 70 eV
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197 ION_TYPE: [M]+*
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198 IONIZATION_MODE: positive
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199 LAST_AUTO-CURATION: 1495210336053
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200 MOLECULAR_FORMULA: C6H4Cl2O
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201 TOTAL_EXACT_MASS: 161.963920108
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202 COMPOUND_NAME: 3,5-DICHLOROPHENOL
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203 SPECTRUM_ID: JP000008
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204 NOMINAL_MASS: 161.963920108
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205 PRECURSOR_MZ: 0.0
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206 PARENT_MASS: 161.96392
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207 NUM PEAKS: 32
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208 51.0 1.24
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209 53.0 4.19
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210 60.0 3.61
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211 61.0 8.59
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212 62.0 16.38
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213 63.0 31.53
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214 64.0 4.94
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215 72.0 4.88
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216 73.0 10.01
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217 74.0 4.53
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218 75.0 3.92
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219 81.0 6.85
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220 82.0 4.37
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221 83.0 2.46
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222 97.0 7.3
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223 98.0 27.86
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224 99.0 28.43
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225 100.0 10.31
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226 101.0 9.88
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227 126.0 8.1
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228 127.0 4.51
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229 128.0 3.3
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230 133.0 4.08
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231 134.0 6.58
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232 135.0 2.96
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233 136.0 4.15
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234 161.0 3.31
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235 162.0 99.99
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236 163.0 8.57
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237 164.0 60.06
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238 165.0 4.43
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239 166.0 9.68
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240