Mercurial > repos > recetox > matchms_networking

comparison test-data/split/num-chunks/chunk_1.msp @ 25:131baa30af82 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:47 +0000
parents 3b512cb31cb5
children
comparison
equal deleted inserted replaced
24:f04b378325e5 25:131baa30af82
20 IONIZATION_MODE: positive 20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210335764 21 LAST_AUTO-CURATION: 1495210335764
22 MOLECULAR_FORMULA: C6H4N2O5 22 MOLECULAR_FORMULA: C6H4N2O5
23 TOTAL_EXACT_MASS: 184.01202122799998 23 TOTAL_EXACT_MASS: 184.01202122799998
24 NUM PEAKS: 64 24 NUM PEAKS: 64
25 51.0 27.22 25 51.0 27.22
26 52.0 19.9 26 52.0 19.9
27 53.0 61.8 27 53.0 61.8
28 54.0 6.76 28 54.0 6.76
29 55.0 13.95 29 55.0 13.95
30 56.0 3.86 30 56.0 3.86
31 57.0 11.52 31 57.0 11.52
32 60.0 6.43 32 60.0 6.43
33 61.0 13.38 33 61.0 13.38
34 62.0 36.19 34 62.0 36.19
35 63.0 61.37 35 63.0 61.37
36 64.0 26.2 36 64.0 26.2
37 65.0 6.74 37 65.0 6.74
38 66.0 5.1 38 66.0 5.1
39 67.0 7.43 39 67.0 7.43
40 68.0 10.32 40 68.0 10.32
41 69.0 29.16 41 69.0 29.16
42 70.0 5.53 42 70.0 5.53
43 71.0 6.11 43 71.0 6.11
44 73.0 4.14 44 73.0 4.14
45 74.0 3.92 45 74.0 3.92
46 75.0 3.49 46 75.0 3.49
47 76.0 4.33 47 76.0 4.33
48 77.0 6.21 48 77.0 6.21
49 78.0 5.1 49 78.0 5.1
50 79.0 35.07 50 79.0 35.07
51 80.0 9.85 51 80.0 9.85
52 81.0 16.0 52 81.0 16.0
53 82.0 5.37 53 82.0 5.37
54 83.0 6.13 54 83.0 6.13
55 84.0 2.96 55 84.0 2.96
56 85.0 3.0 56 85.0 3.0
57 90.0 12.01 57 90.0 12.01
58 91.0 53.25 58 91.0 53.25
59 92.0 28.32 59 92.0 28.32
60 93.0 18.25 60 93.0 18.25
61 94.0 3.51 61 94.0 3.51
62 95.0 6.41 62 95.0 6.41
63 96.0 5.43 63 96.0 5.43
64 97.0 5.12 64 97.0 5.12
65 98.0 2.43 65 98.0 2.43
66 105.0 3.76 66 105.0 3.76
67 106.0 6.35 67 106.0 6.35
68 107.0 38.97 68 107.0 38.97
69 108.0 7.11 69 108.0 7.11
70 109.0 3.98 70 109.0 3.98
71 111.0 2.63 71 111.0 2.63
72 120.0 2.12 72 120.0 2.12
73 121.0 4.45 73 121.0 4.45
74 122.0 4.0 74 122.0 4.0
75 123.0 3.14 75 123.0 3.14
76 126.0 2.12 76 126.0 2.12
77 136.0 2.77 77 136.0 2.77
78 137.0 3.14 78 137.0 3.14
79 138.0 3.55 79 138.0 3.55
80 149.0 4.12 80 149.0 4.12
81 153.0 4.02 81 153.0 4.02
82 154.0 39.3 82 154.0 39.3
83 155.0 3.16 83 155.0 3.16
84 168.0 3.29 84 168.0 3.29
85 183.0 3.26 85 183.0 3.26
86 184.0 99.99 86 184.0 99.99
87 185.0 8.17 87 185.0 8.17
88 186.0 1.34 88 186.0 1.34
89 89
90 NAME: 2,5-DICHLOROPHENOL 90 NAME: 2,5-DICHLOROPHENOL
91 SYNONYM: 2,5-DICHLOROPHENOL 91 SYNONYM: 2,5-DICHLOROPHENOL
92 DB#: JP000004 92 DB#: JP000004
93 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N 93 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
109 IONIZATION_MODE: positive 109 IONIZATION_MODE: positive
110 LAST_AUTO-CURATION: 1495210335825 110 LAST_AUTO-CURATION: 1495210335825
111 MOLECULAR_FORMULA: C6H4Cl2O 111 MOLECULAR_FORMULA: C6H4Cl2O
112 TOTAL_EXACT_MASS: 161.963920108 112 TOTAL_EXACT_MASS: 161.963920108
113 NUM PEAKS: 44 113 NUM PEAKS: 44
114 51.0 5.05 114 51.0 5.05
115 52.0 2.29 115 52.0 2.29
116 53.0 22.87 116 53.0 22.87
117 59.0 3.69 117 59.0 3.69
118 60.0 16.58 118 60.0 16.58
119 61.0 33.26 119 61.0 33.26
120 62.0 62.1 120 62.0 62.1
121 63.0 99.99 121 63.0 99.99
122 64.0 11.61 122 64.0 11.61
123 65.0 2.73 123 65.0 2.73
124 66.0 4.11 124 66.0 4.11
125 71.0 2.98 125 71.0 2.98
126 72.0 12.03 126 72.0 12.03
127 73.0 32.28 127 73.0 32.28
128 74.0 12.69 128 74.0 12.69
129 75.0 11.42 129 75.0 11.42
130 81.0 6.65 130 81.0 6.65
131 82.0 4.64 131 82.0 4.64
132 83.0 3.82 132 83.0 3.82
133 84.0 3.02 133 84.0 3.02
134 85.0 2.81 134 85.0 2.81
135 87.0 2.86 135 87.0 2.86
136 89.0 2.17 136 89.0 2.17
137 90.0 2.05 137 90.0 2.05
138 91.0 6.28 138 91.0 6.28
139 96.0 3.57 139 96.0 3.57
140 97.0 15.64 140 97.0 15.64
141 98.0 39.0 141 98.0 39.0
142 99.0 33.72 142 99.0 33.72
143 100.0 13.84 143 100.0 13.84
144 101.0 10.87 144 101.0 10.87
145 126.0 9.01 145 126.0 9.01
146 127.0 3.11 146 127.0 3.11
147 128.0 3.25 147 128.0 3.25
148 133.0 6.28 148 133.0 6.28
149 134.0 4.28 149 134.0 4.28
150 135.0 4.21 150 135.0 4.21
151 136.0 2.59 151 136.0 2.59
152 161.0 11.74 152 161.0 11.74
153 162.0 89.04 153 162.0 89.04
154 163.0 12.37 154 163.0 12.37
155 164.0 52.89 155 164.0 52.89
156 165.0 4.62 156 165.0 4.62
157 166.0 8.78 157 166.0 8.78
158 158
159 NAME: 2,3-DICHLOROPHENOL 159 NAME: 2,3-DICHLOROPHENOL
160 SYNONYM: 2,3-DICHLOROPHENOL 160 SYNONYM: 2,3-DICHLOROPHENOL
161 DB#: JP000006 161 DB#: JP000006
162 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N 162 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
178 IONIZATION_MODE: positive 178 IONIZATION_MODE: positive
179 LAST_AUTO-CURATION: 1495210335870 179 LAST_AUTO-CURATION: 1495210335870
180 MOLECULAR_FORMULA: C6H4Cl2O 180 MOLECULAR_FORMULA: C6H4Cl2O
181 TOTAL_EXACT_MASS: 161.963920108 181 TOTAL_EXACT_MASS: 161.963920108
182 NUM PEAKS: 42 182 NUM PEAKS: 42
183 51.0 4.43 183 51.0 4.43
184 53.0 10.39 184 53.0 10.39
185 60.0 9.21 185 60.0 9.21
186 61.0 24.93 186 61.0 24.93
187 62.0 43.19 187 62.0 43.19
188 63.0 99.99 188 63.0 99.99
189 64.0 12.57 189 64.0 12.57
190 65.0 4.81 190 65.0 4.81
191 66.0 3.39 191 66.0 3.39
192 71.0 3.67 192 71.0 3.67
193 72.0 15.34 193 72.0 15.34
194 73.0 25.07 194 73.0 25.07
195 74.0 11.84 195 74.0 11.84
196 75.0 8.79 196 75.0 8.79
197 81.0 4.78 197 81.0 4.78
198 82.0 3.25 198 82.0 3.25
199 83.0 2.63 199 83.0 2.63
200 84.0 3.87 200 84.0 3.87
201 85.0 2.49 201 85.0 2.49
202 87.0 5.09 202 87.0 5.09
203 89.0 2.21 203 89.0 2.21
204 91.0 6.02 204 91.0 6.02
205 96.0 3.11 205 96.0 3.11
206 97.0 12.05 206 97.0 12.05
207 98.0 35.88 207 98.0 35.88
208 99.0 22.09 208 99.0 22.09
209 100.0 13.5 209 100.0 13.5
210 101.0 6.26 210 101.0 6.26
211 107.0 3.33 211 107.0 3.33
212 109.0 2.73 212 109.0 2.73
213 125.0 3.11 213 125.0 3.11
214 126.0 59.16 214 126.0 59.16
215 127.0 5.61 215 127.0 5.61
216 128.0 19.32 216 128.0 19.32
217 133.0 5.33 217 133.0 5.33
218 135.0 2.84 218 135.0 2.84
219 161.0 2.52 219 161.0 2.52
220 162.0 68.96 220 162.0 68.96
221 163.0 6.51 221 163.0 6.51
222 164.0 51.64 222 164.0 51.64
223 165.0 2.9 223 165.0 2.9
224 166.0 7.58 224 166.0 7.58
225 225
226 NAME: 3,5-DICHLOROPHENOL 226 NAME: 3,5-DICHLOROPHENOL
227 SYNONYM: 3,5-DICHLOROPHENOL 227 SYNONYM: 3,5-DICHLOROPHENOL
228 DB#: JP000008 228 DB#: JP000008
229 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N 229 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
245 IONIZATION_MODE: positive 245 IONIZATION_MODE: positive
246 LAST_AUTO-CURATION: 1495210336053 246 LAST_AUTO-CURATION: 1495210336053
247 MOLECULAR_FORMULA: C6H4Cl2O 247 MOLECULAR_FORMULA: C6H4Cl2O
248 TOTAL_EXACT_MASS: 161.963920108 248 TOTAL_EXACT_MASS: 161.963920108
249 NUM PEAKS: 32 249 NUM PEAKS: 32
250 51.0 1.24 250 51.0 1.24
251 53.0 4.19 251 53.0 4.19
252 60.0 3.61 252 60.0 3.61
253 61.0 8.59 253 61.0 8.59
254 62.0 16.38 254 62.0 16.38
255 63.0 31.53 255 63.0 31.53
256 64.0 4.94 256 64.0 4.94
257 72.0 4.88 257 72.0 4.88
258 73.0 10.01 258 73.0 10.01
259 74.0 4.53 259 74.0 4.53
260 75.0 3.92 260 75.0 3.92
261 81.0 6.85 261 81.0 6.85
262 82.0 4.37 262 82.0 4.37
263 83.0 2.46 263 83.0 2.46
264 97.0 7.3 264 97.0 7.3
265 98.0 27.86 265 98.0 27.86
266 99.0 28.43 266 99.0 28.43
267 100.0 10.31 267 100.0 10.31
268 101.0 9.88 268 101.0 9.88
269 126.0 8.1 269 126.0 8.1
270 127.0 4.51 270 127.0 4.51
271 128.0 3.3 271 128.0 3.3
272 133.0 4.08 272 133.0 4.08
273 134.0 6.58 273 134.0 6.58
274 135.0 2.96 274 135.0 2.96
275 136.0 4.15 275 136.0 4.15
276 161.0 3.31 276 161.0 3.31
277 162.0 99.99 277 162.0 99.99
278 163.0 8.57 278 163.0 8.57
279 164.0 60.06 279 164.0 60.06
280 165.0 4.43 280 165.0 4.43
281 166.0 9.68 281 166.0 9.68
282 282
283 NAME: 2,4,6-TRICHLOROPHENOL 283 NAME: 2,4,6-TRICHLOROPHENOL
284 SYNONYM: 2,4,6-TRICHLOROPHENOL 284 SYNONYM: 2,4,6-TRICHLOROPHENOL
285 DB#: JP000010 285 DB#: JP000010
286 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N 286 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
302 IONIZATION_MODE: positive 302 IONIZATION_MODE: positive
303 LAST_AUTO-CURATION: 1495210336053 303 LAST_AUTO-CURATION: 1495210336053
304 MOLECULAR_FORMULA: C6H3Cl3O 304 MOLECULAR_FORMULA: C6H3Cl3O
305 TOTAL_EXACT_MASS: 195.924947756 305 TOTAL_EXACT_MASS: 195.924947756
306 NUM PEAKS: 66 306 NUM PEAKS: 66
307 53.0 14.63 307 53.0 14.63
308 55.0 2.49 308 55.0 2.49
309 57.0 2.2 309 57.0 2.2
310 60.0 12.21 310 60.0 12.21
311 61.0 32.06 311 61.0 32.06
312 62.0 42.22 312 62.0 42.22
313 63.0 36.9 313 63.0 36.9
314 64.0 4.32 314 64.0 4.32
315 65.0 8.43 315 65.0 8.43
316 66.0 23.0 316 66.0 23.0
317 67.0 12.65 317 67.0 12.65
318 68.0 2.71 318 68.0 2.71
319 71.0 6.78 319 71.0 6.78
320 72.0 13.68 320 72.0 13.68
321 73.0 17.64 321 73.0 17.64
322 74.0 8.84 322 74.0 8.84
323 75.0 5.57 323 75.0 5.57
324 80.0 9.94 324 80.0 9.94
325 81.0 8.84 325 81.0 8.84
326 82.0 4.21 326 82.0 4.21
327 83.0 8.62 327 83.0 8.62
328 84.0 6.16 328 84.0 6.16
329 85.0 5.83 329 85.0 5.83
330 87.0 3.92 330 87.0 3.92
331 89.0 2.2 331 89.0 2.2
332 90.0 2.89 332 90.0 2.89
333 91.0 2.09 333 91.0 2.09
334 95.0 4.84 334 95.0 4.84
335 96.0 34.11 335 96.0 34.11
336 97.0 70.76 336 97.0 70.76
337 98.0 39.72 337 98.0 39.72
338 99.0 38.18 338 99.0 38.18
339 100.0 10.63 339 100.0 10.63
340 101.0 2.64 340 101.0 2.64
341 106.0 2.45 341 106.0 2.45
342 107.0 9.09 342 107.0 9.09
343 108.0 3.77 343 108.0 3.77
344 109.0 7.22 344 109.0 7.22
345 111.0 2.23 345 111.0 2.23
346 125.0 3.44 346 125.0 3.44
347 126.0 8.91 347 126.0 8.91
348 127.0 2.05 348 127.0 2.05
349 128.0 3.52 349 128.0 3.52
350 131.0 18.48 350 131.0 18.48
351 132.0 57.96 351 132.0 57.96
352 133.0 22.12 352 133.0 22.12
353 134.0 40.71 353 134.0 40.71
354 135.0 10.45 354 135.0 10.45
355 136.0 7.81 355 136.0 7.81
356 160.0 31.84 356 160.0 31.84
357 161.0 5.2 357 161.0 5.2
358 162.0 50.47 358 162.0 50.47
359 163.0 5.2 359 163.0 5.2
360 164.0 22.81 360 164.0 22.81
361 166.0 5.57 361 166.0 5.57
362 167.0 4.1 362 167.0 4.1
363 168.0 2.56 363 168.0 2.56
364 169.0 3.63 364 169.0 3.63
365 195.0 3.59 365 195.0 3.59
366 196.0 99.99 366 196.0 99.99
367 197.0 9.68 367 197.0 9.68
368 198.0 91.34 368 198.0 91.34
369 199.0 7.07 369 199.0 7.07
370 200.0 28.42 370 200.0 28.42
371 201.0 2.09 371 201.0 2.09
372 202.0 3.04 372 202.0 3.04
373 373