Mercurial > repos > recetox > matchms_remove_key
comparison test-data/split/num-chunks/chunk_1.msp @ 0:ea891750acfc draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
author | recetox |
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date | Mon, 04 Dec 2023 19:17:25 +0000 |
parents | |
children | 358a151ab81e |
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-1:000000000000 | 0:ea891750acfc |
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1 SYNONYM: 2,4-DINITROPHENOL | |
2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N | |
3 FORMULA: C6H4N2O5 | |
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
5 LICENSE: CC BY-NC-SA | |
6 INSTRUMENT: VARIAN MAT-44 | |
7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 | |
8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | |
9 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O | |
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: 1495210335764 | |
16 MOLECULAR_FORMULA: C6H4N2O5 | |
17 TOTAL_EXACT_MASS: 184.01202122799998 | |
18 COMPOUND_NAME: 2,4-DINITROPHENOL | |
19 SPECTRUM_ID: JP000002 | |
20 NOMINAL_MASS: 184.01202122799998 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 184.01202 | |
23 NUM PEAKS: 64 | |
24 51.0 27.22 | |
25 52.0 19.9 | |
26 53.0 61.8 | |
27 54.0 6.76 | |
28 55.0 13.95 | |
29 56.0 3.86 | |
30 57.0 11.52 | |
31 60.0 6.43 | |
32 61.0 13.38 | |
33 62.0 36.19 | |
34 63.0 61.37 | |
35 64.0 26.2 | |
36 65.0 6.74 | |
37 66.0 5.1 | |
38 67.0 7.43 | |
39 68.0 10.32 | |
40 69.0 29.16 | |
41 70.0 5.53 | |
42 71.0 6.11 | |
43 73.0 4.14 | |
44 74.0 3.92 | |
45 75.0 3.49 | |
46 76.0 4.33 | |
47 77.0 6.21 | |
48 78.0 5.1 | |
49 79.0 35.07 | |
50 80.0 9.85 | |
51 81.0 16.0 | |
52 82.0 5.37 | |
53 83.0 6.13 | |
54 84.0 2.96 | |
55 85.0 3.0 | |
56 90.0 12.01 | |
57 91.0 53.25 | |
58 92.0 28.32 | |
59 93.0 18.25 | |
60 94.0 3.51 | |
61 95.0 6.41 | |
62 96.0 5.43 | |
63 97.0 5.12 | |
64 98.0 2.43 | |
65 105.0 3.76 | |
66 106.0 6.35 | |
67 107.0 38.97 | |
68 108.0 7.11 | |
69 109.0 3.98 | |
70 111.0 2.63 | |
71 120.0 2.12 | |
72 121.0 4.45 | |
73 122.0 4.0 | |
74 123.0 3.14 | |
75 126.0 2.12 | |
76 136.0 2.77 | |
77 137.0 3.14 | |
78 138.0 3.55 | |
79 149.0 4.12 | |
80 153.0 4.02 | |
81 154.0 39.3 | |
82 155.0 3.16 | |
83 168.0 3.29 | |
84 183.0 3.26 | |
85 184.0 99.99 | |
86 185.0 8.17 | |
87 186.0 1.34 | |
88 | |
89 SYNONYM: 2,5-DICHLOROPHENOL | |
90 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N | |
91 FORMULA: C6H4Cl2O | |
92 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
93 LICENSE: CC BY-NC-SA | |
94 INSTRUMENT: VARIAN MAT-44 | |
95 SMILES: Oc(c1)c(Cl)ccc(Cl)1 | |
96 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | |
97 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl | |
98 INSTRUMENT_TYPE: EI-B | |
99 MS_LEVEL: MS1 | |
100 IONIZATION_ENERGY: 70 eV | |
101 ION_TYPE: [M]+* | |
102 IONIZATION_MODE: positive | |
103 LAST_AUTO-CURATION: 1495210335825 | |
104 MOLECULAR_FORMULA: C6H4Cl2O | |
105 TOTAL_EXACT_MASS: 161.963920108 | |
106 COMPOUND_NAME: 2,5-DICHLOROPHENOL | |
107 SPECTRUM_ID: JP000004 | |
108 NOMINAL_MASS: 161.963920108 | |
109 PRECURSOR_MZ: 0.0 | |
110 PARENT_MASS: 161.96392 | |
111 NUM PEAKS: 44 | |
112 51.0 5.05 | |
113 52.0 2.29 | |
114 53.0 22.87 | |
115 59.0 3.69 | |
116 60.0 16.58 | |
117 61.0 33.26 | |
118 62.0 62.1 | |
119 63.0 99.99 | |
120 64.0 11.61 | |
121 65.0 2.73 | |
122 66.0 4.11 | |
123 71.0 2.98 | |
124 72.0 12.03 | |
125 73.0 32.28 | |
126 74.0 12.69 | |
127 75.0 11.42 | |
128 81.0 6.65 | |
129 82.0 4.64 | |
130 83.0 3.82 | |
131 84.0 3.02 | |
132 85.0 2.81 | |
133 87.0 2.86 | |
134 89.0 2.17 | |
135 90.0 2.05 | |
136 91.0 6.28 | |
137 96.0 3.57 | |
138 97.0 15.64 | |
139 98.0 39.0 | |
140 99.0 33.72 | |
141 100.0 13.84 | |
142 101.0 10.87 | |
143 126.0 9.01 | |
144 127.0 3.11 | |
145 128.0 3.25 | |
146 133.0 6.28 | |
147 134.0 4.28 | |
148 135.0 4.21 | |
149 136.0 2.59 | |
150 161.0 11.74 | |
151 162.0 89.04 | |
152 163.0 12.37 | |
153 164.0 52.89 | |
154 165.0 4.62 | |
155 166.0 8.78 | |
156 | |
157 SYNONYM: 2,3-DICHLOROPHENOL | |
158 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N | |
159 FORMULA: C6H4Cl2O | |
160 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
161 LICENSE: CC BY-NC-SA | |
162 INSTRUMENT: VARIAN MAT-44 | |
163 SMILES: Oc(c1)c(Cl)c(Cl)cc1 | |
164 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | |
165 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl | |
166 INSTRUMENT_TYPE: EI-B | |
167 MS_LEVEL: MS1 | |
168 IONIZATION_ENERGY: 70 eV | |
169 ION_TYPE: [M]+* | |
170 IONIZATION_MODE: positive | |
171 LAST_AUTO-CURATION: 1495210335870 | |
172 MOLECULAR_FORMULA: C6H4Cl2O | |
173 TOTAL_EXACT_MASS: 161.963920108 | |
174 COMPOUND_NAME: 2,3-DICHLOROPHENOL | |
175 SPECTRUM_ID: JP000006 | |
176 NOMINAL_MASS: 161.963920108 | |
177 PRECURSOR_MZ: 0.0 | |
178 PARENT_MASS: 161.96392 | |
179 NUM PEAKS: 42 | |
180 51.0 4.43 | |
181 53.0 10.39 | |
182 60.0 9.21 | |
183 61.0 24.93 | |
184 62.0 43.19 | |
185 63.0 99.99 | |
186 64.0 12.57 | |
187 65.0 4.81 | |
188 66.0 3.39 | |
189 71.0 3.67 | |
190 72.0 15.34 | |
191 73.0 25.07 | |
192 74.0 11.84 | |
193 75.0 8.79 | |
194 81.0 4.78 | |
195 82.0 3.25 | |
196 83.0 2.63 | |
197 84.0 3.87 | |
198 85.0 2.49 | |
199 87.0 5.09 | |
200 89.0 2.21 | |
201 91.0 6.02 | |
202 96.0 3.11 | |
203 97.0 12.05 | |
204 98.0 35.88 | |
205 99.0 22.09 | |
206 100.0 13.5 | |
207 101.0 6.26 | |
208 107.0 3.33 | |
209 109.0 2.73 | |
210 125.0 3.11 | |
211 126.0 59.16 | |
212 127.0 5.61 | |
213 128.0 19.32 | |
214 133.0 5.33 | |
215 135.0 2.84 | |
216 161.0 2.52 | |
217 162.0 68.96 | |
218 163.0 6.51 | |
219 164.0 51.64 | |
220 165.0 2.9 | |
221 166.0 7.58 | |
222 | |
223 SYNONYM: 3,5-DICHLOROPHENOL | |
224 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | |
225 FORMULA: C6H4Cl2O | |
226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
227 LICENSE: CC BY-NC-SA | |
228 INSTRUMENT: VARIAN MAT-44 | |
229 SMILES: Oc(c1)cc(Cl)cc(Cl)1 | |
230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | |
231 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] | |
232 INSTRUMENT_TYPE: EI-B | |
233 MS_LEVEL: MS1 | |
234 IONIZATION_ENERGY: 70 eV | |
235 ION_TYPE: [M]+* | |
236 IONIZATION_MODE: positive | |
237 LAST_AUTO-CURATION: 1495210336053 | |
238 MOLECULAR_FORMULA: C6H4Cl2O | |
239 TOTAL_EXACT_MASS: 161.963920108 | |
240 COMPOUND_NAME: 3,5-DICHLOROPHENOL | |
241 SPECTRUM_ID: JP000008 | |
242 NOMINAL_MASS: 161.963920108 | |
243 PRECURSOR_MZ: 0.0 | |
244 PARENT_MASS: 161.96392 | |
245 NUM PEAKS: 32 | |
246 51.0 1.24 | |
247 53.0 4.19 | |
248 60.0 3.61 | |
249 61.0 8.59 | |
250 62.0 16.38 | |
251 63.0 31.53 | |
252 64.0 4.94 | |
253 72.0 4.88 | |
254 73.0 10.01 | |
255 74.0 4.53 | |
256 75.0 3.92 | |
257 81.0 6.85 | |
258 82.0 4.37 | |
259 83.0 2.46 | |
260 97.0 7.3 | |
261 98.0 27.86 | |
262 99.0 28.43 | |
263 100.0 10.31 | |
264 101.0 9.88 | |
265 126.0 8.1 | |
266 127.0 4.51 | |
267 128.0 3.3 | |
268 133.0 4.08 | |
269 134.0 6.58 | |
270 135.0 2.96 | |
271 136.0 4.15 | |
272 161.0 3.31 | |
273 162.0 99.99 | |
274 163.0 8.57 | |
275 164.0 60.06 | |
276 165.0 4.43 | |
277 166.0 9.68 | |
278 | |
279 SYNONYM: 2,4,6-TRICHLOROPHENOL | |
280 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N | |
281 FORMULA: C6H3Cl3O | |
282 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
283 LICENSE: CC BY-NC-SA | |
284 INSTRUMENT: VARIAN MAT-44 | |
285 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 | |
286 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | |
287 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl | |
288 INSTRUMENT_TYPE: EI-B | |
289 MS_LEVEL: MS1 | |
290 IONIZATION_ENERGY: 70 eV | |
291 ION_TYPE: [M]+* | |
292 IONIZATION_MODE: positive | |
293 LAST_AUTO-CURATION: 1495210336053 | |
294 MOLECULAR_FORMULA: C6H3Cl3O | |
295 TOTAL_EXACT_MASS: 195.924947756 | |
296 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL | |
297 SPECTRUM_ID: JP000010 | |
298 NOMINAL_MASS: 195.924947756 | |
299 PRECURSOR_MZ: 0.0 | |
300 PARENT_MASS: 195.92495 | |
301 NUM PEAKS: 66 | |
302 53.0 14.63 | |
303 55.0 2.49 | |
304 57.0 2.2 | |
305 60.0 12.21 | |
306 61.0 32.06 | |
307 62.0 42.22 | |
308 63.0 36.9 | |
309 64.0 4.32 | |
310 65.0 8.43 | |
311 66.0 23.0 | |
312 67.0 12.65 | |
313 68.0 2.71 | |
314 71.0 6.78 | |
315 72.0 13.68 | |
316 73.0 17.64 | |
317 74.0 8.84 | |
318 75.0 5.57 | |
319 80.0 9.94 | |
320 81.0 8.84 | |
321 82.0 4.21 | |
322 83.0 8.62 | |
323 84.0 6.16 | |
324 85.0 5.83 | |
325 87.0 3.92 | |
326 89.0 2.2 | |
327 90.0 2.89 | |
328 91.0 2.09 | |
329 95.0 4.84 | |
330 96.0 34.11 | |
331 97.0 70.76 | |
332 98.0 39.72 | |
333 99.0 38.18 | |
334 100.0 10.63 | |
335 101.0 2.64 | |
336 106.0 2.45 | |
337 107.0 9.09 | |
338 108.0 3.77 | |
339 109.0 7.22 | |
340 111.0 2.23 | |
341 125.0 3.44 | |
342 126.0 8.91 | |
343 127.0 2.05 | |
344 128.0 3.52 | |
345 131.0 18.48 | |
346 132.0 57.96 | |
347 133.0 22.12 | |
348 134.0 40.71 | |
349 135.0 10.45 | |
350 136.0 7.81 | |
351 160.0 31.84 | |
352 161.0 5.2 | |
353 162.0 50.47 | |
354 163.0 5.2 | |
355 164.0 22.81 | |
356 166.0 5.57 | |
357 167.0 4.1 | |
358 168.0 2.56 | |
359 169.0 3.63 | |
360 195.0 3.59 | |
361 196.0 99.99 | |
362 197.0 9.68 | |
363 198.0 91.34 | |
364 199.0 7.07 | |
365 200.0 28.42 | |
366 201.0 2.09 | |
367 202.0 3.04 | |
368 |