Mercurial > repos > recetox > matchms_remove_spectra

comparison test-data/split/chunk-size/chunk_0.msp @ 0:80df426e7e47 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:07:29 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:80df426e7e47
1 NAME: 1-NITROPYRENE
2 SYNONYM: 1-NITROPYRENE
3 DB#: JP000001
4 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
5 MW: 247.063328528
6 FORMULA: C16H9NO2
7 PRECURSORMZ: 0
8 ACCESSION: JP000001
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
10 LICENSE: CC BY-NC-SA
11 INSTRUMENT: VARIAN MAT-44
12 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
13 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
14 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
15 EXACT_MASS: 247.06333
16 INSTRUMENT_TYPE: EI-B
17 MS_LEVEL: MS1
18 IONIZATION_ENERGY: 70 eV
19 ION_TYPE: [M]+*
20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210335755
22 MOLECULAR_FORMULA: C16H9NO2
23 TOTAL_EXACT_MASS: 247.063328528
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 NAME: 2,4-DINITROPHENOL
102 SYNONYM: 2,4-DINITROPHENOL
103 DB#: JP000002
104 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
105 MW: 184.01202122799998
106 FORMULA: C6H4N2O5
107 PRECURSORMZ: 0
108 ACCESSION: JP000002
109 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
110 LICENSE: CC BY-NC-SA
111 INSTRUMENT: VARIAN MAT-44
112 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
113 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
114 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
115 EXACT_MASS: 184.01202
116 INSTRUMENT_TYPE: EI-B
117 MS_LEVEL: MS1
118 IONIZATION_ENERGY: 70 eV
119 ION_TYPE: [M]+*
120 IONIZATION_MODE: positive
121 LAST_AUTO-CURATION: 1495210335764
122 MOLECULAR_FORMULA: C6H4N2O5
123 TOTAL_EXACT_MASS: 184.01202122799998
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 NAME: 3,4-DICHLOROPHENOL
191 SYNONYM: 3,4-DICHLOROPHENOL
192 DB#: JP000003
193 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
194 MW: 161.963920108
195 FORMULA: C6H4Cl2O
196 PRECURSORMZ: 0
197 ACCESSION: JP000003
198 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
199 LICENSE: CC BY-NC-SA
200 INSTRUMENT: VARIAN MAT-44
201 SMILES: Oc(c1)cc(Cl)c(Cl)c1
202 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
203 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
204 EXACT_MASS: 161.96392
205 INSTRUMENT_TYPE: EI-B
206 MS_LEVEL: MS1
207 IONIZATION_ENERGY: 70 eV
208 ION_TYPE: [M]+*
209 IONIZATION_MODE: positive
210 LAST_AUTO-CURATION: 1495210335820
211 MOLECULAR_FORMULA: C6H4Cl2O
212 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,5-DICHLOROPHENOL
252 SYNONYM: 2,5-DICHLOROPHENOL
253 DB#: JP000004
254 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
255 MW: 161.963920108
256 FORMULA: C6H4Cl2O
257 PRECURSORMZ: 0
258 ACCESSION: JP000004
259 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
260 LICENSE: CC BY-NC-SA
261 INSTRUMENT: VARIAN MAT-44
262 SMILES: Oc(c1)c(Cl)ccc(Cl)1
263 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
264 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
265 EXACT_MASS: 161.96392
266 INSTRUMENT_TYPE: EI-B
267 MS_LEVEL: MS1
268 IONIZATION_ENERGY: 70 eV
269 ION_TYPE: [M]+*
270 IONIZATION_MODE: positive
271 LAST_AUTO-CURATION: 1495210335825
272 MOLECULAR_FORMULA: C6H4Cl2O
273 TOTAL_EXACT_MASS: 161.963920108
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