annotate test-data/split/chunk-size/chunk_0.msp @ 3:358a151ab81e draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:41:13 +0000
parents ea891750acfc
children
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358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 1-NITROPYRENE
0
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2 SYNONYM: 1-NITROPYRENE
3
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3 DB#: JP000001
0
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4 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
3
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5 MW: 247.063328528
0
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6 FORMULA: C16H9NO2
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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7 PRECURSORMZ: 0
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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8 ACCESSION: JP000001
0
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9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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10 LICENSE: CC BY-NC-SA
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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11 INSTRUMENT: VARIAN MAT-44
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12 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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13 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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14 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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15 EXACT_MASS: 247.06333
0
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16 INSTRUMENT_TYPE: EI-B
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17 MS_LEVEL: MS1
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18 IONIZATION_ENERGY: 70 eV
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19 ION_TYPE: [M]+*
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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20 IONIZATION_MODE: positive
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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21 LAST_AUTO-CURATION: 1495210335755
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22 MOLECULAR_FORMULA: C16H9NO2
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23 TOTAL_EXACT_MASS: 247.063328528
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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24 NUM PEAKS: 75
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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25 51.0 2.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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26 55.0 8.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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27 57.0 7.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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28 58.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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29 59.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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30 60.0 14.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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31 61.0 1.33
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32 62.0 3.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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33 63.0 3.33
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34 66.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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35 68.0 8.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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36 70.0 2.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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37 72.0 5.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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38 73.0 7.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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39 74.0 3.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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40 75.0 2.66
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41 76.0 2.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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42 78.0 1.33
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43 80.0 4.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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44 81.0 2.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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45 82.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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46 83.0 3.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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47 86.0 12.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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48 87.0 8.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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49 92.0 2.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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50 93.0 10.0
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51 94.0 6.0
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52 98.0 14.66
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53 99.0 83.33
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54 100.0 60.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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55 104.0 4.0
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56 107.0 1.33
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57 108.0 1.33
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58 110.0 3.33
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59 112.0 1.33
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60 113.0 1.33
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61 115.0 1.33
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62 116.0 1.33
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63 120.0 1.33
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65 123.0 2.66
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67 125.0 2.0
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68 126.0 1.33
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69 134.0 1.33
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70 135.0 2.0
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80 174.0 8.66
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83 187.0 5.33
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84 188.0 4.66
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85 189.0 56.66
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86 190.0 12.0
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87 191.0 16.66
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88 198.0 10.66
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89 199.0 9.33
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91 201.0 99.99
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff changeset
92 202.0 16.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
93 203.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
94 207.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
95 214.0 1.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
96 217.0 25.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
97 218.0 5.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
98 247.0 52.66
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
99 248.0 10.16
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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100
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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parents: 0
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101 NAME: 2,4-DINITROPHENOL
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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102 SYNONYM: 2,4-DINITROPHENOL
3
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103 DB#: JP000002
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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104 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
105 MW: 184.01202122799998
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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106 FORMULA: C6H4N2O5
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
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107 PRECURSORMZ: 0
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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108 ACCESSION: JP000002
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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109 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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110 LICENSE: CC BY-NC-SA
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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111 INSTRUMENT: VARIAN MAT-44
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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112 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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113 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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114 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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115 EXACT_MASS: 184.01202
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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116 INSTRUMENT_TYPE: EI-B
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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117 MS_LEVEL: MS1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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118 IONIZATION_ENERGY: 70 eV
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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119 ION_TYPE: [M]+*
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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120 IONIZATION_MODE: positive
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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121 LAST_AUTO-CURATION: 1495210335764
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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122 MOLECULAR_FORMULA: C6H4N2O5
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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123 TOTAL_EXACT_MASS: 184.01202122799998
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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124 NUM PEAKS: 64
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
125 51.0 27.22
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
126 52.0 19.9
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
127 53.0 61.8
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
128 54.0 6.76
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
129 55.0 13.95
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
130 56.0 3.86
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
131 57.0 11.52
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
132 60.0 6.43
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
133 61.0 13.38
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
134 62.0 36.19
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
135 63.0 61.37
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
136 64.0 26.2
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
137 65.0 6.74
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
138 66.0 5.1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
139 67.0 7.43
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
140 68.0 10.32
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
141 69.0 29.16
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
142 70.0 5.53
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
143 71.0 6.11
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
144 73.0 4.14
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
145 74.0 3.92
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
146 75.0 3.49
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
147 76.0 4.33
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
148 77.0 6.21
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
149 78.0 5.1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
150 79.0 35.07
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
151 80.0 9.85
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
152 81.0 16.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
153 82.0 5.37
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
154 83.0 6.13
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
155 84.0 2.96
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
156 85.0 3.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
157 90.0 12.01
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
158 91.0 53.25
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
159 92.0 28.32
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
160 93.0 18.25
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
161 94.0 3.51
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
162 95.0 6.41
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
163 96.0 5.43
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
164 97.0 5.12
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
165 98.0 2.43
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
166 105.0 3.76
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
167 106.0 6.35
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
168 107.0 38.97
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
169 108.0 7.11
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
170 109.0 3.98
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
171 111.0 2.63
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
172 120.0 2.12
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
173 121.0 4.45
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
174 122.0 4.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
175 123.0 3.14
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
176 126.0 2.12
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
177 136.0 2.77
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
178 137.0 3.14
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
179 138.0 3.55
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
180 149.0 4.12
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
181 153.0 4.02
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
182 154.0 39.3
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
183 155.0 3.16
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
184 168.0 3.29
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff changeset
185 183.0 3.26
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
186 184.0 99.99
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
187 185.0 8.17
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
188 186.0 1.34
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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189
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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parents: 0
diff changeset
190 NAME: 3,4-DICHLOROPHENOL
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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191 SYNONYM: 3,4-DICHLOROPHENOL
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
192 DB#: JP000003
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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193 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
194 MW: 161.963920108
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
195 FORMULA: C6H4Cl2O
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
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196 PRECURSORMZ: 0
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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diff changeset
197 ACCESSION: JP000003
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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198 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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199 LICENSE: CC BY-NC-SA
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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200 INSTRUMENT: VARIAN MAT-44
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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201 SMILES: Oc(c1)cc(Cl)c(Cl)c1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
202 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
203 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
204 EXACT_MASS: 161.96392
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
205 INSTRUMENT_TYPE: EI-B
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
206 MS_LEVEL: MS1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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207 IONIZATION_ENERGY: 70 eV
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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208 ION_TYPE: [M]+*
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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209 IONIZATION_MODE: positive
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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210 LAST_AUTO-CURATION: 1495210335820
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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211 MOLECULAR_FORMULA: C6H4Cl2O
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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212 TOTAL_EXACT_MASS: 161.963920108
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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213 NUM PEAKS: 36
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
214 51.0 2.25
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
215 53.0 6.4
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
216 60.0 4.13
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
217 61.0 9.78
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
218 62.0 20.36
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
219 63.0 32.41
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
220 64.0 5.58
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
221 71.0 2.16
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
222 72.0 8.31
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
223 73.0 13.57
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
224 74.0 6.23
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
225 75.0 5.23
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
226 81.0 8.28
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
227 82.0 5.27
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
228 83.0 2.81
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
229 91.0 2.06
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
230 97.0 6.25
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
231 98.0 25.55
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
232 99.0 33.74
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
233 100.0 9.84
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
234 101.0 12.32
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
235 107.0 2.31
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
236 109.0 2.08
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
237 126.0 7.67
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
238 127.0 3.67
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
239 128.0 2.81
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
240 133.0 5.09
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
241 134.0 7.44
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
242 135.0 3.61
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
243 136.0 4.75
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
244 161.0 3.6
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
245 162.0 99.99
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
246 163.0 8.7
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
247 164.0 62.28
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
248 165.0 4.54
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
249 166.0 9.78
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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250
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
251 NAME: 2,5-DICHLOROPHENOL
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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252 SYNONYM: 2,5-DICHLOROPHENOL
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
253 DB#: JP000004
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
254 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
255 MW: 161.963920108
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
256 FORMULA: C6H4Cl2O
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
257 PRECURSORMZ: 0
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
258 ACCESSION: JP000004
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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259 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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260 LICENSE: CC BY-NC-SA
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
261 INSTRUMENT: VARIAN MAT-44
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
262 SMILES: Oc(c1)c(Cl)ccc(Cl)1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
263 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
264 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents: 0
diff changeset
265 EXACT_MASS: 161.96392
0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
266 INSTRUMENT_TYPE: EI-B
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
267 MS_LEVEL: MS1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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268 IONIZATION_ENERGY: 70 eV
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff changeset
269 ION_TYPE: [M]+*
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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270 IONIZATION_MODE: positive
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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271 LAST_AUTO-CURATION: 1495210335825
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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272 MOLECULAR_FORMULA: C6H4Cl2O
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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273 TOTAL_EXACT_MASS: 161.963920108
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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274 NUM PEAKS: 44
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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275 51.0 5.05
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recetox
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recetox
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recetox
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recetox
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recetox
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297 89.0 2.17
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recetox
parents:
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298 90.0 2.05
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recetox
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recetox
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300 96.0 3.57
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recetox
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301 97.0 15.64
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recetox
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302 98.0 39.0
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recetox
parents:
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303 99.0 33.72
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recetox
parents:
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304 100.0 13.84
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recetox
parents:
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305 101.0 10.87
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recetox
parents:
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306 126.0 9.01
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recetox
parents:
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307 127.0 3.11
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recetox
parents:
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308 128.0 3.25
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recetox
parents:
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309 133.0 6.28
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recetox
parents:
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310 134.0 4.28
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recetox
parents:
diff changeset
311 135.0 4.21
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recetox
parents:
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312 136.0 2.59
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recetox
parents:
diff changeset
313 161.0 11.74
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recetox
parents:
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314 162.0 89.04
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recetox
parents:
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315 163.0 12.37
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recetox
parents:
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316 164.0 52.89
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recetox
parents:
diff changeset
317 165.0 4.62
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recetox
parents:
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318 166.0 8.78
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