Mercurial > repos > recetox > matchms

comparison test-data/split/chunk-size/chunk_0.msp @ 6:ff2455f76a26 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author recetox
date Thu, 27 Apr 2023 12:01:41 +0000
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5:28f7f2e60331 6:ff2455f76a26
1 SYNONYM: 1-NITROPYRENE
2 DB#: JP000001
3 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
4 MW: 247.063328528
5 FORMULA: C16H9NO2
6 ACCESSION: JP000001
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
11 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
12 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
13 INSTRUMENT_TYPE: EI-B
14 MS_LEVEL: MS1
15 IONIZATION_ENERGY: 70 eV
16 ION_TYPE: [M]+*
17 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335755
19 MOLECULAR_FORMULA: C16H9NO2
20 TOTAL_EXACT_MASS: 247.063328528
21 COMPOUND_NAME: 1-NITROPYRENE
22 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 247.06333
24 NUM PEAKS: 75
25 51.0 2.66
26 55.0 8.0
27 57.0 7.33
28 58.0 1.33
29 59.0 1.33
30 60.0 14.0
31 61.0 1.33
32 62.0 3.33
33 63.0 3.33
34 66.0 1.33
35 68.0 8.66
36 70.0 2.0
37 72.0 5.33
38 73.0 7.33
39 74.0 3.33
40 75.0 2.66
41 76.0 2.0
42 78.0 1.33
43 80.0 4.0
44 81.0 2.0
45 82.0 1.33
46 83.0 3.33
47 86.0 12.66
48 87.0 8.66
49 92.0 2.0
50 93.0 10.0
51 94.0 6.0
52 98.0 14.66
53 99.0 83.33
54 100.0 60.66
55 104.0 4.0
56 107.0 1.33
57 108.0 1.33
58 110.0 3.33
59 112.0 1.33
60 113.0 1.33
61 115.0 1.33
62 116.0 1.33
63 120.0 1.33
64 122.0 4.0
65 123.0 2.66
66 124.0 2.66
67 125.0 2.0
68 126.0 1.33
69 134.0 1.33
70 135.0 2.0
71 137.0 1.33
72 147.0 1.33
73 149.0 2.0
74 150.0 4.66
75 151.0 3.33
76 159.0 2.0
77 162.0 2.0
78 163.0 2.66
79 173.0 2.0
80 174.0 8.66
81 175.0 4.66
82 177.0 2.0
83 187.0 5.33
84 188.0 4.66
85 189.0 56.66
86 190.0 12.0
87 191.0 16.66
88 198.0 10.66
89 199.0 9.33
90 200.0 72.66
91 201.0 99.99
92 202.0 16.0
93 203.0 1.33
94 207.0 1.33
95 214.0 1.33
96 217.0 25.33
97 218.0 5.33
98 247.0 52.66
99 248.0 10.16
100
101 SYNONYM: 2,4-DINITROPHENOL
102 DB#: JP000002
103 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
104 MW: 184.01202122799998
105 FORMULA: C6H4N2O5
106 ACCESSION: JP000002
107 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
108 LICENSE: CC BY-NC-SA
109 INSTRUMENT: VARIAN MAT-44
110 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
111 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
112 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
113 INSTRUMENT_TYPE: EI-B
114 MS_LEVEL: MS1
115 IONIZATION_ENERGY: 70 eV
116 ION_TYPE: [M]+*
117 IONIZATION_MODE: positive
118 LAST_AUTO-CURATION: 1495210335764
119 MOLECULAR_FORMULA: C6H4N2O5
120 TOTAL_EXACT_MASS: 184.01202122799998
121 COMPOUND_NAME: 2,4-DINITROPHENOL
122 PRECURSOR_MZ: 0.0
123 PARENT_MASS: 184.01202
124 NUM PEAKS: 64
125 51.0 27.22
126 52.0 19.9
127 53.0 61.8
128 54.0 6.76
129 55.0 13.95
130 56.0 3.86
131 57.0 11.52
132 60.0 6.43
133 61.0 13.38
134 62.0 36.19
135 63.0 61.37
136 64.0 26.2
137 65.0 6.74
138 66.0 5.1
139 67.0 7.43
140 68.0 10.32
141 69.0 29.16
142 70.0 5.53
143 71.0 6.11
144 73.0 4.14
145 74.0 3.92
146 75.0 3.49
147 76.0 4.33
148 77.0 6.21
149 78.0 5.1
150 79.0 35.07
151 80.0 9.85
152 81.0 16.0
153 82.0 5.37
154 83.0 6.13
155 84.0 2.96
156 85.0 3.0
157 90.0 12.01
158 91.0 53.25
159 92.0 28.32
160 93.0 18.25
161 94.0 3.51
162 95.0 6.41
163 96.0 5.43
164 97.0 5.12
165 98.0 2.43
166 105.0 3.76
167 106.0 6.35
168 107.0 38.97
169 108.0 7.11
170 109.0 3.98
171 111.0 2.63
172 120.0 2.12
173 121.0 4.45
174 122.0 4.0
175 123.0 3.14
176 126.0 2.12
177 136.0 2.77
178 137.0 3.14
179 138.0 3.55
180 149.0 4.12
181 153.0 4.02
182 154.0 39.3
183 155.0 3.16
184 168.0 3.29
185 183.0 3.26
186 184.0 99.99
187 185.0 8.17
188 186.0 1.34
189
190 SYNONYM: 3,4-DICHLOROPHENOL
191 DB#: JP000003
192 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
193 MW: 161.963920108
194 FORMULA: C6H4Cl2O
195 ACCESSION: JP000003
196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
197 LICENSE: CC BY-NC-SA
198 INSTRUMENT: VARIAN MAT-44
199 SMILES: Oc(c1)cc(Cl)c(Cl)c1
200 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
201 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
202 INSTRUMENT_TYPE: EI-B
203 MS_LEVEL: MS1
204 IONIZATION_ENERGY: 70 eV
205 ION_TYPE: [M]+*
206 IONIZATION_MODE: positive
207 LAST_AUTO-CURATION: 1495210335820
208 MOLECULAR_FORMULA: C6H4Cl2O
209 TOTAL_EXACT_MASS: 161.963920108
210 COMPOUND_NAME: 3,4-DICHLOROPHENOL
211 PRECURSOR_MZ: 0.0
212 PARENT_MASS: 161.96392
213 NUM PEAKS: 36
214 51.0 2.25
215 53.0 6.4
216 60.0 4.13
217 61.0 9.78
218 62.0 20.36
219 63.0 32.41
220 64.0 5.58
221 71.0 2.16
222 72.0 8.31
223 73.0 13.57
224 74.0 6.23
225 75.0 5.23
226 81.0 8.28
227 82.0 5.27
228 83.0 2.81
229 91.0 2.06
230 97.0 6.25
231 98.0 25.55
232 99.0 33.74
233 100.0 9.84
234 101.0 12.32
235 107.0 2.31
236 109.0 2.08
237 126.0 7.67
238 127.0 3.67
239 128.0 2.81
240 133.0 5.09
241 134.0 7.44
242 135.0 3.61
243 136.0 4.75
244 161.0 3.6
245 162.0 99.99
246 163.0 8.7
247 164.0 62.28
248 165.0 4.54
249 166.0 9.78
250
251 SYNONYM: 2,5-DICHLOROPHENOL
252 DB#: JP000004
253 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
254 MW: 161.963920108
255 FORMULA: C6H4Cl2O
256 ACCESSION: JP000004
257 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
258 LICENSE: CC BY-NC-SA
259 INSTRUMENT: VARIAN MAT-44
260 SMILES: Oc(c1)c(Cl)ccc(Cl)1
261 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
262 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
263 INSTRUMENT_TYPE: EI-B
264 MS_LEVEL: MS1
265 IONIZATION_ENERGY: 70 eV
266 ION_TYPE: [M]+*
267 IONIZATION_MODE: positive
268 LAST_AUTO-CURATION: 1495210335825
269 MOLECULAR_FORMULA: C6H4Cl2O
270 TOTAL_EXACT_MASS: 161.963920108
271 COMPOUND_NAME: 2,5-DICHLOROPHENOL
272 PRECURSOR_MZ: 0.0
273 PARENT_MASS: 161.96392
274 NUM PEAKS: 44
275 51.0 5.05
276 52.0 2.29
277 53.0 22.87
278 59.0 3.69
279 60.0 16.58
280 61.0 33.26
281 62.0 62.1
282 63.0 99.99
283 64.0 11.61
284 65.0 2.73
285 66.0 4.11
286 71.0 2.98
287 72.0 12.03
288 73.0 32.28
289 74.0 12.69
290 75.0 11.42
291 81.0 6.65
292 82.0 4.64
293 83.0 3.82
294 84.0 3.02
295 85.0 2.81
296 87.0 2.86
297 89.0 2.17
298 90.0 2.05
299 91.0 6.28
300 96.0 3.57
301 97.0 15.64
302 98.0 39.0
303 99.0 33.72
304 100.0 13.84
305 101.0 10.87
306 126.0 9.01
307 127.0 3.11
308 128.0 3.25
309 133.0 6.28
310 134.0 4.28
311 135.0 4.21
312 136.0 2.59
313 161.0 11.74
314 162.0 89.04
315 163.0 12.37
316 164.0 52.89
317 165.0 4.62
318 166.0 8.78
319