Mercurial > repos > recetox > matchms_metadata_merge

annotate test-data/split/chunk-size/chunk_1.msp @ 0:107186a6fcec draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
author recetox
date Thu, 23 Nov 2023 09:56:32 +0000
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children 99ad7552fb10
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107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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1 SYNONYM: 2,6-DICHLOROPHENOL
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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3 FORMULA: C6H4Cl2O
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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5 LICENSE: CC BY-NC-SA
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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6 INSTRUMENT: VARIAN MAT-44
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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7 SMILES: Clc(c1)c(O)c(Cl)cc1
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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10 INSTRUMENT_TYPE: EI-B
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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11 MS_LEVEL: MS1
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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12 IONIZATION_ENERGY: 70 eV
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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13 ION_TYPE: [M]+*
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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14 IONIZATION_MODE: positive
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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15 LAST_AUTO-CURATION: 1495210335848
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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16 MOLECULAR_FORMULA: C6H4Cl2O
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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17 TOTAL_EXACT_MASS: 161.963920108
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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19 SPECTRUM_ID: JP000005
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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20 NOMINAL_MASS: 161.963920108
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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21 PRECURSOR_MZ: 0.0
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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22 PARENT_MASS: 161.96392
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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23 NUM PEAKS: 33
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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24 53.0 7.25
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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25 60.0 3.0
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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26 61.0 8.88
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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27 62.0 17.84
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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28 63.0 70.92
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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29 64.0 8.02
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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30 65.0 2.01
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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31 72.0 5.48
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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32 73.0 12.35
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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33 74.0 4.63
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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34 75.0 4.81
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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35 81.0 6.73
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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36 82.0 4.37
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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37 83.0 2.09
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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38 91.0 3.83
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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39 97.0 7.27
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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40 98.0 34.04
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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41 99.0 15.04
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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42 100.0 13.17
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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43 101.0 4.37
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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44 107.0 2.61
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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45 125.0 2.01
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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46 126.0 33.42
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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47 127.0 3.34
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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48 128.0 11.41
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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49 133.0 3.34
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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50 135.0 2.17
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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51 161.0 2.35
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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52 162.0 99.99
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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53 163.0 8.23
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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54 164.0 63.43
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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55 165.0 4.35
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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56 166.0 9.91
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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57
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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58 SYNONYM: 2,3-DICHLOROPHENOL
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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60 FORMULA: C6H4Cl2O
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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64 SMILES: Oc(c1)c(Cl)c(Cl)cc1
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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66 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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67 INSTRUMENT_TYPE: EI-B
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68 MS_LEVEL: MS1
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69 IONIZATION_ENERGY: 70 eV
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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70 ION_TYPE: [M]+*
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71 IONIZATION_MODE: positive
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72 LAST_AUTO-CURATION: 1495210335870
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73 MOLECULAR_FORMULA: C6H4Cl2O
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74 TOTAL_EXACT_MASS: 161.963920108
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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78 PRECURSOR_MZ: 0.0
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79 PARENT_MASS: 161.96392
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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80 NUM PEAKS: 42
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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81 51.0 4.43
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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82 53.0 10.39
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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83 60.0 9.21
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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84 61.0 24.93
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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85 62.0 43.19
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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86 63.0 99.99
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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87 64.0 12.57
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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parents:
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88 65.0 4.81
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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89 66.0 3.39
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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90 71.0 3.67
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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91 72.0 15.34
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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92 73.0 25.07
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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93 74.0 11.84
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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94 75.0 8.79
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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parents:
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95 81.0 4.78
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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96 82.0 3.25
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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97 83.0 2.63
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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98 84.0 3.87
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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99 85.0 2.49
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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100 87.0 5.09
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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101 89.0 2.21
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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102 91.0 6.02
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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103 96.0 3.11
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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104 97.0 12.05
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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105 98.0 35.88
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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106 99.0 22.09
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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107 100.0 13.5
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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108 101.0 6.26
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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109 107.0 3.33
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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110 109.0 2.73
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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111 125.0 3.11
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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112 126.0 59.16
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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113 127.0 5.61
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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114 128.0 19.32
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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115 133.0 5.33
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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116 135.0 2.84
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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117 161.0 2.52
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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118 162.0 68.96
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
119 163.0 6.51
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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120 164.0 51.64
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
121 165.0 2.9
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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122 166.0 7.58
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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123
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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124 SYNONYM: 2,4-DICHLOROPHENOL
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125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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130 SMILES: Oc(c1)c(Cl)cc(Cl)c1
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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132 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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133 INSTRUMENT_TYPE: EI-B
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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134 MS_LEVEL: MS1
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135 IONIZATION_ENERGY: 70 eV
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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136 ION_TYPE: [M]+*
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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137 IONIZATION_MODE: positive
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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141 COMPOUND_NAME: 2,4-DICHLOROPHENOL
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142 SPECTRUM_ID: JP000007
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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143 NOMINAL_MASS: 161.963920108
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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144 PRECURSOR_MZ: 0.0
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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145 PARENT_MASS: 161.96392
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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146 NUM PEAKS: 37
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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147 51.0 3.07
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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148 53.0 12.34
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
149 60.0 6.21
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
150 61.0 19.31
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
151 62.0 35.08
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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152 63.0 99.99
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
153 64.0 10.24
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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154 66.0 2.25
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
155 71.0 3.05
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
156 72.0 10.59
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
157 73.0 19.52
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
158 74.0 8.59
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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159 75.0 6.44
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
160 81.0 6.82
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
161 82.0 4.45
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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162 83.0 2.77
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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163 84.0 2.03
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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164 91.0 2.34
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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165 96.0 3.78
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
166 97.0 31.79
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
diff changeset
167 98.0 38.03
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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168 99.0 21.59
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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169 100.0 13.06
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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170 101.0 4.67
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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171 125.0 4.82
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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172 126.0 20.32
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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173 127.0 3.76
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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174 128.0 7.38
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
parents:
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175 133.0 4.02
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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176 134.0 2.72
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
recetox
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177 135.0 2.64
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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178 161.0 19.22
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179 162.0 94.19
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180 163.0 15.34
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181 164.0 55.32
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182 165.0 5.54
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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183 166.0 9.19
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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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
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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234 161.0 3.31
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235 162.0 99.99
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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236 163.0 8.57
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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237 164.0 60.06
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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238 165.0 4.43
107186a6fcec planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
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239 166.0 9.68
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240