Mercurial > repos > recetox > matchms_similarity

annotate test-data/split/num-chunks/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: 2,4-DINITROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H4N2O5
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: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/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]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
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: 1495210335764
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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16 MOLECULAR_FORMULA: C6H4N2O5
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17 TOTAL_EXACT_MASS: 184.01202122799998
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-DINITROPHENOL
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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19 SPECTRUM_ID: JP000002
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 NOMINAL_MASS: 184.01202122799998
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21 PRECURSOR_MZ: 0.0
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22 PARENT_MASS: 184.01202
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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23 NUM PEAKS: 64
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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24 51.0 27.22
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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25 52.0 19.9
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26 53.0 61.8
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27 54.0 6.76
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28 55.0 13.95
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29 56.0 3.86
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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30 57.0 11.52
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31 60.0 6.43
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32 61.0 13.38
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33 62.0 36.19
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34 63.0 61.37
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35 64.0 26.2
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36 65.0 6.74
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37 66.0 5.1
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38 67.0 7.43
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 68.0 10.32
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 69.0 29.16
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 70.0 5.53
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42 71.0 6.11
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43 73.0 4.14
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44 74.0 3.92
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45 75.0 3.49
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46 76.0 4.33
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47 77.0 6.21
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48 78.0 5.1
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49 79.0 35.07
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50 80.0 9.85
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51 81.0 16.0
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52 82.0 5.37
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53 83.0 6.13
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54 84.0 2.96
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55 85.0 3.0
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56 90.0 12.01
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57 91.0 53.25
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58 92.0 28.32
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59 93.0 18.25
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60 94.0 3.51
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61 95.0 6.41
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62 96.0 5.43
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63 97.0 5.12
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64 98.0 2.43
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65 105.0 3.76
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66 106.0 6.35
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67 107.0 38.97
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68 108.0 7.11
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69 109.0 3.98
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70 111.0 2.63
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71 120.0 2.12
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72 121.0 4.45
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73 122.0 4.0
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74 123.0 3.14
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75 126.0 2.12
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76 136.0 2.77
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77 137.0 3.14
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78 138.0 3.55
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79 149.0 4.12
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80 153.0 4.02
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81 154.0 39.3
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82 155.0 3.16
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83 168.0 3.29
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84 183.0 3.26
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85 184.0 99.99
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86 185.0 8.17
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87 186.0 1.34
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88
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89 SYNONYM: 2,5-DICHLOROPHENOL
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90 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
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91 FORMULA: C6H4Cl2O
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92 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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93 LICENSE: CC BY-NC-SA
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94 INSTRUMENT: VARIAN MAT-44
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95 SMILES: Oc(c1)c(Cl)ccc(Cl)1
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96 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
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97 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
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98 INSTRUMENT_TYPE: EI-B
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99 MS_LEVEL: MS1
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100 IONIZATION_ENERGY: 70 eV
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101 ION_TYPE: [M]+*
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102 IONIZATION_MODE: positive
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103 LAST_AUTO-CURATION: 1495210335825
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104 MOLECULAR_FORMULA: C6H4Cl2O
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105 TOTAL_EXACT_MASS: 161.963920108
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106 COMPOUND_NAME: 2,5-DICHLOROPHENOL
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107 SPECTRUM_ID: JP000004
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108 NOMINAL_MASS: 161.963920108
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109 PRECURSOR_MZ: 0.0
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110 PARENT_MASS: 161.96392
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111 NUM PEAKS: 44
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112 51.0 5.05
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113 52.0 2.29
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114 53.0 22.87
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115 59.0 3.69
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116 60.0 16.58
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117 61.0 33.26
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118 62.0 62.1
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119 63.0 99.99
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120 64.0 11.61
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121 65.0 2.73
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122 66.0 4.11
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123 71.0 2.98
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124 72.0 12.03
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125 73.0 32.28
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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126 74.0 12.69
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127 75.0 11.42
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128 81.0 6.65
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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129 82.0 4.64
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130 83.0 3.82
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131 84.0 3.02
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132 85.0 2.81
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133 87.0 2.86
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134 89.0 2.17
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135 90.0 2.05
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136 91.0 6.28
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137 96.0 3.57
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138 97.0 15.64
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139 98.0 39.0
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140 99.0 33.72
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141 100.0 13.84
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142 101.0 10.87
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143 126.0 9.01
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144 127.0 3.11
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145 128.0 3.25
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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146 133.0 6.28
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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147 134.0 4.28
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148 135.0 4.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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149 136.0 2.59
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150 161.0 11.74
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151 162.0 89.04
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152 163.0 12.37
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153 164.0 52.89
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154 165.0 4.62
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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155 166.0 8.78
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156
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157 SYNONYM: 2,3-DICHLOROPHENOL
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158 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
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159 FORMULA: C6H4Cl2O
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160 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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161 LICENSE: CC BY-NC-SA
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162 INSTRUMENT: VARIAN MAT-44
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163 SMILES: Oc(c1)c(Cl)c(Cl)cc1
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164 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
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165 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
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166 INSTRUMENT_TYPE: EI-B
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167 MS_LEVEL: MS1
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168 IONIZATION_ENERGY: 70 eV
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169 ION_TYPE: [M]+*
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170 IONIZATION_MODE: positive
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171 LAST_AUTO-CURATION: 1495210335870
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172 MOLECULAR_FORMULA: C6H4Cl2O
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173 TOTAL_EXACT_MASS: 161.963920108
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174 COMPOUND_NAME: 2,3-DICHLOROPHENOL
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175 SPECTRUM_ID: JP000006
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176 NOMINAL_MASS: 161.963920108
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177 PRECURSOR_MZ: 0.0
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178 PARENT_MASS: 161.96392
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179 NUM PEAKS: 42
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180 51.0 4.43
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181 53.0 10.39
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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182 60.0 9.21
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183 61.0 24.93
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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184 62.0 43.19
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185 63.0 99.99
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186 64.0 12.57
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187 65.0 4.81
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188 66.0 3.39
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189 71.0 3.67
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190 72.0 15.34
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191 73.0 25.07
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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192 74.0 11.84
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193 75.0 8.79
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194 81.0 4.78
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195 82.0 3.25
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196 83.0 2.63
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197 84.0 3.87
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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198 85.0 2.49
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199 87.0 5.09
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200 89.0 2.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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201 91.0 6.02
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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202 96.0 3.11
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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203 97.0 12.05
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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204 98.0 35.88
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205 99.0 22.09
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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206 100.0 13.5
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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207 101.0 6.26
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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208 107.0 3.33
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209 109.0 2.73
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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210 125.0 3.11
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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211 126.0 59.16
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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212 127.0 5.61
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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213 128.0 19.32
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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214 133.0 5.33
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215 135.0 2.84
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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216 161.0 2.52
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217 162.0 68.96
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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218 163.0 6.51
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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219 164.0 51.64
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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220 165.0 2.9
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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221 166.0 7.58
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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222
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223 SYNONYM: 3,5-DICHLOROPHENOL
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224 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
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225 FORMULA: C6H4Cl2O
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226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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227 LICENSE: CC BY-NC-SA
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228 INSTRUMENT: VARIAN MAT-44
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229 SMILES: Oc(c1)cc(Cl)cc(Cl)1
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230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
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231 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
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232 INSTRUMENT_TYPE: EI-B
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233 MS_LEVEL: MS1
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234 IONIZATION_ENERGY: 70 eV
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235 ION_TYPE: [M]+*
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236 IONIZATION_MODE: positive
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237 LAST_AUTO-CURATION: 1495210336053
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238 MOLECULAR_FORMULA: C6H4Cl2O
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239 TOTAL_EXACT_MASS: 161.963920108
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240 COMPOUND_NAME: 3,5-DICHLOROPHENOL
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241 SPECTRUM_ID: JP000008
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242 NOMINAL_MASS: 161.963920108
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243 PRECURSOR_MZ: 0.0
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244 PARENT_MASS: 161.96392
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245 NUM PEAKS: 32
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246 51.0 1.24
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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247 53.0 4.19
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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248 60.0 3.61
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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249 61.0 8.59
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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250 62.0 16.38
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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251 63.0 31.53
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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252 64.0 4.94
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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253 72.0 4.88
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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254 73.0 10.01
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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255 74.0 4.53
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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256 75.0 3.92
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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257 81.0 6.85
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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258 82.0 4.37
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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259 83.0 2.46
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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260 97.0 7.3
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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261 98.0 27.86
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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262 99.0 28.43
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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263 100.0 10.31
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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264 101.0 9.88
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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265 126.0 8.1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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266 127.0 4.51
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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267 128.0 3.3
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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268 133.0 4.08
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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269 134.0 6.58
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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270 135.0 2.96
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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271 136.0 4.15
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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272 161.0 3.31
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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273 162.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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274 163.0 8.57
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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275 164.0 60.06
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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276 165.0 4.43
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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277 166.0 9.68
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278
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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279 SYNONYM: 2,4,6-TRICHLOROPHENOL
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280 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
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281 FORMULA: C6H3Cl3O
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282 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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283 LICENSE: CC BY-NC-SA
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284 INSTRUMENT: VARIAN MAT-44
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285 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
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286 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
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287 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
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288 INSTRUMENT_TYPE: EI-B
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289 MS_LEVEL: MS1
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290 IONIZATION_ENERGY: 70 eV
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291 ION_TYPE: [M]+*
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292 IONIZATION_MODE: positive
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293 LAST_AUTO-CURATION: 1495210336053
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294 MOLECULAR_FORMULA: C6H3Cl3O
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295 TOTAL_EXACT_MASS: 195.924947756
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296 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
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297 SPECTRUM_ID: JP000010
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298 NOMINAL_MASS: 195.924947756
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299 PRECURSOR_MZ: 0.0
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300 PARENT_MASS: 195.92495
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301 NUM PEAKS: 66
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302 53.0 14.63
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303 55.0 2.49
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304 57.0 2.2
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305 60.0 12.21
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306 61.0 32.06
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307 62.0 42.22
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308 63.0 36.9
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309 64.0 4.32
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310 65.0 8.43
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311 66.0 23.0
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312 67.0 12.65
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313 68.0 2.71
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314 71.0 6.78
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315 72.0 13.68
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316 73.0 17.64
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317 74.0 8.84
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318 75.0 5.57
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319 80.0 9.94
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320 81.0 8.84
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321 82.0 4.21
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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322 83.0 8.62
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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323 84.0 6.16
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324 85.0 5.83
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325 87.0 3.92
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326 89.0 2.2
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327 90.0 2.89
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328 91.0 2.09
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329 95.0 4.84
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330 96.0 34.11
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331 97.0 70.76
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332 98.0 39.72
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333 99.0 38.18
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334 100.0 10.63
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335 101.0 2.64
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336 106.0 2.45
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337 107.0 9.09
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338 108.0 3.77
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339 109.0 7.22
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340 111.0 2.23
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341 125.0 3.44
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342 126.0 8.91
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343 127.0 2.05
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344 128.0 3.52
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345 131.0 18.48
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346 132.0 57.96
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347 133.0 22.12
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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348 134.0 40.71
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349 135.0 10.45
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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350 136.0 7.81
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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351 160.0 31.84
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352 161.0 5.2
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353 162.0 50.47
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354 163.0 5.2
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355 164.0 22.81
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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356 166.0 5.57
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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357 167.0 4.1
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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358 168.0 2.56
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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359 169.0 3.63
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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360 195.0 3.59
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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361 196.0 99.99
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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362 197.0 9.68
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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363 198.0 91.34
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents:
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364 199.0 7.07
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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365 200.0 28.42
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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366 201.0 2.09
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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367 202.0 3.04
e5010b19d64d planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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368