Mercurial > repos > recetox > matchms_metadata_match
comparison test-data/split/chunk-size/chunk_0.msp @ 0:03bc9b7f40f6 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:28:41 +0000 |
parents | |
children | 91b4b0c9a384 |
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-1:000000000000 | 0:03bc9b7f40f6 |
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1 SYNONYM: 1-NITROPYRENE | |
2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N | |
3 FORMULA: C16H9NO2 | |
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(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 | |
8 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 | |
9 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 | |
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: 1495210335755 | |
16 MOLECULAR_FORMULA: C16H9NO2 | |
17 TOTAL_EXACT_MASS: 247.063328528 | |
18 COMPOUND_NAME: 1-NITROPYRENE | |
19 SPECTRUM_ID: JP000001 | |
20 NOMINAL_MASS: 247.063328528 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 247.06333 | |
23 NUM PEAKS: 75 | |
24 51.0 2.66 | |
25 55.0 8.0 | |
26 57.0 7.33 | |
27 58.0 1.33 | |
28 59.0 1.33 | |
29 60.0 14.0 | |
30 61.0 1.33 | |
31 62.0 3.33 | |
32 63.0 3.33 | |
33 66.0 1.33 | |
34 68.0 8.66 | |
35 70.0 2.0 | |
36 72.0 5.33 | |
37 73.0 7.33 | |
38 74.0 3.33 | |
39 75.0 2.66 | |
40 76.0 2.0 | |
41 78.0 1.33 | |
42 80.0 4.0 | |
43 81.0 2.0 | |
44 82.0 1.33 | |
45 83.0 3.33 | |
46 86.0 12.66 | |
47 87.0 8.66 | |
48 92.0 2.0 | |
49 93.0 10.0 | |
50 94.0 6.0 | |
51 98.0 14.66 | |
52 99.0 83.33 | |
53 100.0 60.66 | |
54 104.0 4.0 | |
55 107.0 1.33 | |
56 108.0 1.33 | |
57 110.0 3.33 | |
58 112.0 1.33 | |
59 113.0 1.33 | |
60 115.0 1.33 | |
61 116.0 1.33 | |
62 120.0 1.33 | |
63 122.0 4.0 | |
64 123.0 2.66 | |
65 124.0 2.66 | |
66 125.0 2.0 | |
67 126.0 1.33 | |
68 134.0 1.33 | |
69 135.0 2.0 | |
70 137.0 1.33 | |
71 147.0 1.33 | |
72 149.0 2.0 | |
73 150.0 4.66 | |
74 151.0 3.33 | |
75 159.0 2.0 | |
76 162.0 2.0 | |
77 163.0 2.66 | |
78 173.0 2.0 | |
79 174.0 8.66 | |
80 175.0 4.66 | |
81 177.0 2.0 | |
82 187.0 5.33 | |
83 188.0 4.66 | |
84 189.0 56.66 | |
85 190.0 12.0 | |
86 191.0 16.66 | |
87 198.0 10.66 | |
88 199.0 9.33 | |
89 200.0 72.66 | |
90 201.0 99.99 | |
91 202.0 16.0 | |
92 203.0 1.33 | |
93 207.0 1.33 | |
94 214.0 1.33 | |
95 217.0 25.33 | |
96 218.0 5.33 | |
97 247.0 52.66 | |
98 248.0 10.16 | |
99 | |
100 SYNONYM: 2,4-DINITROPHENOL | |
101 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N | |
102 FORMULA: C6H4N2O5 | |
103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
104 LICENSE: CC BY-NC-SA | |
105 INSTRUMENT: VARIAN MAT-44 | |
106 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 | |
107 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | |
108 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O | |
109 INSTRUMENT_TYPE: EI-B | |
110 MS_LEVEL: MS1 | |
111 IONIZATION_ENERGY: 70 eV | |
112 ION_TYPE: [M]+* | |
113 IONIZATION_MODE: positive | |
114 LAST_AUTO-CURATION: 1495210335764 | |
115 MOLECULAR_FORMULA: C6H4N2O5 | |
116 TOTAL_EXACT_MASS: 184.01202122799998 | |
117 COMPOUND_NAME: 2,4-DINITROPHENOL | |
118 SPECTRUM_ID: JP000002 | |
119 NOMINAL_MASS: 184.01202122799998 | |
120 PRECURSOR_MZ: 0.0 | |
121 PARENT_MASS: 184.01202 | |
122 NUM PEAKS: 64 | |
123 51.0 27.22 | |
124 52.0 19.9 | |
125 53.0 61.8 | |
126 54.0 6.76 | |
127 55.0 13.95 | |
128 56.0 3.86 | |
129 57.0 11.52 | |
130 60.0 6.43 | |
131 61.0 13.38 | |
132 62.0 36.19 | |
133 63.0 61.37 | |
134 64.0 26.2 | |
135 65.0 6.74 | |
136 66.0 5.1 | |
137 67.0 7.43 | |
138 68.0 10.32 | |
139 69.0 29.16 | |
140 70.0 5.53 | |
141 71.0 6.11 | |
142 73.0 4.14 | |
143 74.0 3.92 | |
144 75.0 3.49 | |
145 76.0 4.33 | |
146 77.0 6.21 | |
147 78.0 5.1 | |
148 79.0 35.07 | |
149 80.0 9.85 | |
150 81.0 16.0 | |
151 82.0 5.37 | |
152 83.0 6.13 | |
153 84.0 2.96 | |
154 85.0 3.0 | |
155 90.0 12.01 | |
156 91.0 53.25 | |
157 92.0 28.32 | |
158 93.0 18.25 | |
159 94.0 3.51 | |
160 95.0 6.41 | |
161 96.0 5.43 | |
162 97.0 5.12 | |
163 98.0 2.43 | |
164 105.0 3.76 | |
165 106.0 6.35 | |
166 107.0 38.97 | |
167 108.0 7.11 | |
168 109.0 3.98 | |
169 111.0 2.63 | |
170 120.0 2.12 | |
171 121.0 4.45 | |
172 122.0 4.0 | |
173 123.0 3.14 | |
174 126.0 2.12 | |
175 136.0 2.77 | |
176 137.0 3.14 | |
177 138.0 3.55 | |
178 149.0 4.12 | |
179 153.0 4.02 | |
180 154.0 39.3 | |
181 155.0 3.16 | |
182 168.0 3.29 | |
183 183.0 3.26 | |
184 184.0 99.99 | |
185 185.0 8.17 | |
186 186.0 1.34 | |
187 | |
188 SYNONYM: 3,4-DICHLOROPHENOL | |
189 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N | |
190 FORMULA: C6H4Cl2O | |
191 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
192 LICENSE: CC BY-NC-SA | |
193 INSTRUMENT: VARIAN MAT-44 | |
194 SMILES: Oc(c1)cc(Cl)c(Cl)c1 | |
195 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | |
196 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] | |
197 INSTRUMENT_TYPE: EI-B | |
198 MS_LEVEL: MS1 | |
199 IONIZATION_ENERGY: 70 eV | |
200 ION_TYPE: [M]+* | |
201 IONIZATION_MODE: positive | |
202 LAST_AUTO-CURATION: 1495210335820 | |
203 MOLECULAR_FORMULA: C6H4Cl2O | |
204 TOTAL_EXACT_MASS: 161.963920108 | |
205 COMPOUND_NAME: 3,4-DICHLOROPHENOL | |
206 SPECTRUM_ID: JP000003 | |
207 NOMINAL_MASS: 161.963920108 | |
208 PRECURSOR_MZ: 0.0 | |
209 PARENT_MASS: 161.96392 | |
210 NUM PEAKS: 36 | |
211 51.0 2.25 | |
212 53.0 6.4 | |
213 60.0 4.13 | |
214 61.0 9.78 | |
215 62.0 20.36 | |
216 63.0 32.41 | |
217 64.0 5.58 | |
218 71.0 2.16 | |
219 72.0 8.31 | |
220 73.0 13.57 | |
221 74.0 6.23 | |
222 75.0 5.23 | |
223 81.0 8.28 | |
224 82.0 5.27 | |
225 83.0 2.81 | |
226 91.0 2.06 | |
227 97.0 6.25 | |
228 98.0 25.55 | |
229 99.0 33.74 | |
230 100.0 9.84 | |
231 101.0 12.32 | |
232 107.0 2.31 | |
233 109.0 2.08 | |
234 126.0 7.67 | |
235 127.0 3.67 | |
236 128.0 2.81 | |
237 133.0 5.09 | |
238 134.0 7.44 | |
239 135.0 3.61 | |
240 136.0 4.75 | |
241 161.0 3.6 | |
242 162.0 99.99 | |
243 163.0 8.7 | |
244 164.0 62.28 | |
245 165.0 4.54 | |
246 166.0 9.78 | |
247 | |
248 SYNONYM: 2,5-DICHLOROPHENOL | |
249 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N | |
250 FORMULA: C6H4Cl2O | |
251 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
252 LICENSE: CC BY-NC-SA | |
253 INSTRUMENT: VARIAN MAT-44 | |
254 SMILES: Oc(c1)c(Cl)ccc(Cl)1 | |
255 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | |
256 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl | |
257 INSTRUMENT_TYPE: EI-B | |
258 MS_LEVEL: MS1 | |
259 IONIZATION_ENERGY: 70 eV | |
260 ION_TYPE: [M]+* | |
261 IONIZATION_MODE: positive | |
262 LAST_AUTO-CURATION: 1495210335825 | |
263 MOLECULAR_FORMULA: C6H4Cl2O | |
264 TOTAL_EXACT_MASS: 161.963920108 | |
265 COMPOUND_NAME: 2,5-DICHLOROPHENOL | |
266 SPECTRUM_ID: JP000004 | |
267 NOMINAL_MASS: 161.963920108 | |
268 PRECURSOR_MZ: 0.0 | |
269 PARENT_MASS: 161.96392 | |
270 NUM PEAKS: 44 | |
271 51.0 5.05 | |
272 52.0 2.29 | |
273 53.0 22.87 | |
274 59.0 3.69 | |
275 60.0 16.58 | |
276 61.0 33.26 | |
277 62.0 62.1 | |
278 63.0 99.99 | |
279 64.0 11.61 | |
280 65.0 2.73 | |
281 66.0 4.11 | |
282 71.0 2.98 | |
283 72.0 12.03 | |
284 73.0 32.28 | |
285 74.0 12.69 | |
286 75.0 11.42 | |
287 81.0 6.65 | |
288 82.0 4.64 | |
289 83.0 3.82 | |
290 84.0 3.02 | |
291 85.0 2.81 | |
292 87.0 2.86 | |
293 89.0 2.17 | |
294 90.0 2.05 | |
295 91.0 6.28 | |
296 96.0 3.57 | |
297 97.0 15.64 | |
298 98.0 39.0 | |
299 99.0 33.72 | |
300 100.0 13.84 | |
301 101.0 10.87 | |
302 126.0 9.01 | |
303 127.0 3.11 | |
304 128.0 3.25 | |
305 133.0 6.28 | |
306 134.0 4.28 | |
307 135.0 4.21 | |
308 136.0 2.59 | |
309 161.0 11.74 | |
310 162.0 89.04 | |
311 163.0 12.37 | |
312 164.0 52.89 | |
313 165.0 4.62 | |
314 166.0 8.78 | |
315 |