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comparison test-data/split/chunk-size/chunk_1.msp @ 0:e5010b19d64d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:26:29 +0000
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-1:000000000000 0:e5010b19d64d
1 SYNONYM: 2,6-DICHLOROPHENOL
2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
3 FORMULA: C6H4Cl2O
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: Clc(c1)c(O)c(Cl)cc1
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
10 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210335848
16 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
19 SPECTRUM_ID: JP000005
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 33
24 53.0 7.25
25 60.0 3.0
26 61.0 8.88
27 62.0 17.84
28 63.0 70.92
29 64.0 8.02
30 65.0 2.01
31 72.0 5.48
32 73.0 12.35
33 74.0 4.63
34 75.0 4.81
35 81.0 6.73
36 82.0 4.37
37 83.0 2.09
38 91.0 3.83
39 97.0 7.27
40 98.0 34.04
41 99.0 15.04
42 100.0 13.17
43 101.0 4.37
44 107.0 2.61
45 125.0 2.01
46 126.0 33.42
47 127.0 3.34
48 128.0 11.41
49 133.0 3.34
50 135.0 2.17
51 161.0 2.35
52 162.0 99.99
53 163.0 8.23
54 164.0 63.43
55 165.0 4.35
56 166.0 9.91
57
58 SYNONYM: 2,3-DICHLOROPHENOL
59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
60 FORMULA: C6H4Cl2O
61 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
62 LICENSE: CC BY-NC-SA
63 INSTRUMENT: VARIAN MAT-44
64 SMILES: Oc(c1)c(Cl)c(Cl)cc1
65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
66 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
67 INSTRUMENT_TYPE: EI-B
68 MS_LEVEL: MS1
69 IONIZATION_ENERGY: 70 eV
70 ION_TYPE: [M]+*
71 IONIZATION_MODE: positive
72 LAST_AUTO-CURATION: 1495210335870
73 MOLECULAR_FORMULA: C6H4Cl2O
74 TOTAL_EXACT_MASS: 161.963920108
75 COMPOUND_NAME: 2,3-DICHLOROPHENOL
76 SPECTRUM_ID: JP000006
77 NOMINAL_MASS: 161.963920108
78 PRECURSOR_MZ: 0.0
79 PARENT_MASS: 161.96392
80 NUM PEAKS: 42
81 51.0 4.43
82 53.0 10.39
83 60.0 9.21
84 61.0 24.93
85 62.0 43.19
86 63.0 99.99
87 64.0 12.57
88 65.0 4.81
89 66.0 3.39
90 71.0 3.67
91 72.0 15.34
92 73.0 25.07
93 74.0 11.84
94 75.0 8.79
95 81.0 4.78
96 82.0 3.25
97 83.0 2.63
98 84.0 3.87
99 85.0 2.49
100 87.0 5.09
101 89.0 2.21
102 91.0 6.02
103 96.0 3.11
104 97.0 12.05
105 98.0 35.88
106 99.0 22.09
107 100.0 13.5
108 101.0 6.26
109 107.0 3.33
110 109.0 2.73
111 125.0 3.11
112 126.0 59.16
113 127.0 5.61
114 128.0 19.32
115 133.0 5.33
116 135.0 2.84
117 161.0 2.52
118 162.0 68.96
119 163.0 6.51
120 164.0 51.64
121 165.0 2.9
122 166.0 7.58
123
124 SYNONYM: 2,4-DICHLOROPHENOL
125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
126 FORMULA: C6H4Cl2O
127 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
128 LICENSE: CC BY-NC-SA
129 INSTRUMENT: VARIAN MAT-44
130 SMILES: Oc(c1)c(Cl)cc(Cl)c1
131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
132 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
133 INSTRUMENT_TYPE: EI-B
134 MS_LEVEL: MS1
135 IONIZATION_ENERGY: 70 eV
136 ION_TYPE: [M]+*
137 IONIZATION_MODE: positive
138 LAST_AUTO-CURATION: 1495210335864
139 MOLECULAR_FORMULA: C6H4Cl2O
140 TOTAL_EXACT_MASS: 161.963920108
141 COMPOUND_NAME: 2,4-DICHLOROPHENOL
142 SPECTRUM_ID: JP000007
143 NOMINAL_MASS: 161.963920108
144 PRECURSOR_MZ: 0.0
145 PARENT_MASS: 161.96392
146 NUM PEAKS: 37
147 51.0 3.07
148 53.0 12.34
149 60.0 6.21
150 61.0 19.31
151 62.0 35.08
152 63.0 99.99
153 64.0 10.24
154 66.0 2.25
155 71.0 3.05
156 72.0 10.59
157 73.0 19.52
158 74.0 8.59
159 75.0 6.44
160 81.0 6.82
161 82.0 4.45
162 83.0 2.77
163 84.0 2.03
164 91.0 2.34
165 96.0 3.78
166 97.0 31.79
167 98.0 38.03
168 99.0 21.59
169 100.0 13.06
170 101.0 4.67
171 125.0 4.82
172 126.0 20.32
173 127.0 3.76
174 128.0 7.38
175 133.0 4.02
176 134.0 2.72
177 135.0 2.64
178 161.0 19.22
179 162.0 94.19
180 163.0 15.34
181 164.0 55.32
182 165.0 5.54
183 166.0 9.19
184
185 SYNONYM: 3,5-DICHLOROPHENOL
186 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
187 FORMULA: C6H4Cl2O
188 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
189 LICENSE: CC BY-NC-SA
190 INSTRUMENT: VARIAN MAT-44
191 SMILES: Oc(c1)cc(Cl)cc(Cl)1
192 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
193 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
194 INSTRUMENT_TYPE: EI-B
195 MS_LEVEL: MS1
196 IONIZATION_ENERGY: 70 eV
197 ION_TYPE: [M]+*
198 IONIZATION_MODE: positive
199 LAST_AUTO-CURATION: 1495210336053
200 MOLECULAR_FORMULA: C6H4Cl2O
201 TOTAL_EXACT_MASS: 161.963920108
202 COMPOUND_NAME: 3,5-DICHLOROPHENOL
203 SPECTRUM_ID: JP000008
204 NOMINAL_MASS: 161.963920108
205 PRECURSOR_MZ: 0.0
206 PARENT_MASS: 161.96392
207 NUM PEAKS: 32
208 51.0 1.24
209 53.0 4.19
210 60.0 3.61
211 61.0 8.59
212 62.0 16.38
213 63.0 31.53
214 64.0 4.94
215 72.0 4.88
216 73.0 10.01
217 74.0 4.53
218 75.0 3.92
219 81.0 6.85
220 82.0 4.37
221 83.0 2.46
222 97.0 7.3
223 98.0 27.86
224 99.0 28.43
225 100.0 10.31
226 101.0 9.88
227 126.0 8.1
228 127.0 4.51
229 128.0 3.3
230 133.0 4.08
231 134.0 6.58
232 135.0 2.96
233 136.0 4.15
234 161.0 3.31
235 162.0 99.99
236 163.0 8.57
237 164.0 60.06
238 165.0 4.43
239 166.0 9.68
240