Mercurial > repos > recetox > matchms_similarity

annotate test-data/split/chunk-size/chunk_2.msp @ 0:e5010b19d64d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:26:29 +0000
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0
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 2,4,5-TRICHLOROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H3Cl3O
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: Oc(c1)c(Cl)cc(Cl)c(Cl)1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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9 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)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: 1495210336033
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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16 MOLECULAR_FORMULA: C6H3Cl3O
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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17 TOTAL_EXACT_MASS: 195.924947756
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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19 SPECTRUM_ID: JP000009
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 NOMINAL_MASS: 195.924947756
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: 195.92495
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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23 NUM PEAKS: 65
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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24 51.0 2.58
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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25 53.0 14.73
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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26 59.0 2.03
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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27 60.0 12.75
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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28 61.0 30.62
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29 62.0 36.79
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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30 63.0 19.11
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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31 64.0 2.15
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32 65.0 5.23
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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33 66.0 13.42
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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34 67.0 7.46
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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35 69.0 2.46
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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36 71.0 6.55
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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37 72.0 13.85
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38 73.0 16.02
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 74.0 7.55
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 75.0 4.47
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 79.0 2.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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42 80.0 8.06
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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43 81.0 5.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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44 82.0 3.22
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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45 83.0 7.1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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46 84.0 6.05
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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47 85.0 6.38
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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48 86.0 2.53
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49 87.0 3.44
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50 89.0 1.93
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51 95.0 3.8
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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52 96.0 33.63
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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53 97.0 67.27
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54 98.0 25.02
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55 99.0 31.7
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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56 100.0 5.86
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57 106.0 2.03
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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58 107.0 8.66
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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59 108.0 3.94
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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60 109.0 6.55
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61 131.0 12.51
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62 132.0 48.06
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63 133.0 32.0
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64 134.0 33.42
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65 135.0 18.37
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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66 136.0 6.55
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67 137.0 2.96
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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68 149.0 6.48
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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69 151.0 3.39
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70 160.0 10.69
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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71 161.0 4.76
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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72 162.0 10.76
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73 163.0 3.58
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74 164.0 3.61
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75 167.0 4.06
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76 169.0 3.89
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77 177.0 4.76
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78 179.0 2.94
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79 192.0 6.69
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80 194.0 4.64
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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81 195.0 6.79
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82 196.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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83 197.0 11.45
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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84 198.0 92.58
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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85 199.0 7.82
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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86 200.0 29.54
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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87 201.0 2.08
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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88 202.0 3.15
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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89
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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90 SYNONYM: 2,4,6-TRICHLOROPHENOL
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91 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
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92 FORMULA: C6H3Cl3O
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93 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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94 LICENSE: CC BY-NC-SA
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95 INSTRUMENT: VARIAN MAT-44
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96 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
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97 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
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98 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
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99 INSTRUMENT_TYPE: EI-B
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100 MS_LEVEL: MS1
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101 IONIZATION_ENERGY: 70 eV
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102 ION_TYPE: [M]+*
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103 IONIZATION_MODE: positive
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104 LAST_AUTO-CURATION: 1495210336053
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105 MOLECULAR_FORMULA: C6H3Cl3O
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106 TOTAL_EXACT_MASS: 195.924947756
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107 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
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108 SPECTRUM_ID: JP000010
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109 NOMINAL_MASS: 195.924947756
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110 PRECURSOR_MZ: 0.0
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111 PARENT_MASS: 195.92495
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112 NUM PEAKS: 66
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113 53.0 14.63
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114 55.0 2.49
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115 57.0 2.2
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116 60.0 12.21
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117 61.0 32.06
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118 62.0 42.22
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119 63.0 36.9
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120 64.0 4.32
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121 65.0 8.43
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122 66.0 23.0
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123 67.0 12.65
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124 68.0 2.71
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125 71.0 6.78
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126 72.0 13.68
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127 73.0 17.64
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128 74.0 8.84
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129 75.0 5.57
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130 80.0 9.94
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131 81.0 8.84
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132 82.0 4.21
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133 83.0 8.62
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134 84.0 6.16
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135 85.0 5.83
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136 87.0 3.92
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137 89.0 2.2
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138 90.0 2.89
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139 91.0 2.09
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140 95.0 4.84
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141 96.0 34.11
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142 97.0 70.76
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143 98.0 39.72
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144 99.0 38.18
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145 100.0 10.63
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146 101.0 2.64
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147 106.0 2.45
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148 107.0 9.09
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149 108.0 3.77
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150 109.0 7.22
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151 111.0 2.23
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152 125.0 3.44
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153 126.0 8.91
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154 127.0 2.05
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155 128.0 3.52
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156 131.0 18.48
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157 132.0 57.96
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158 133.0 22.12
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159 134.0 40.71
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160 135.0 10.45
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161 136.0 7.81
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162 160.0 31.84
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163 161.0 5.2
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164 162.0 50.47
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165 163.0 5.2
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166 164.0 22.81
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167 166.0 5.57
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168 167.0 4.1
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169 168.0 2.56
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170 169.0 3.63
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171 195.0 3.59
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172 196.0 99.99
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173 197.0 9.68
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174 198.0 91.34
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175 199.0 7.07
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176 200.0 28.42
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177 201.0 2.09
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178 202.0 3.04
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179