Mercurial > repos > recetox > matchms

comparison test-data/split/sample_input.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 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 Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "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" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[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" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N"
9 Num Peaks: 75
10 51 2.66
11 55 8
12 57 7.33
13 58 1.33
14 59 1.33
15 60 14
16 61 1.33
17 62 3.33
18 63 3.33
19 66 1.33
20 68 8.66
21 70 2
22 72 5.33
23 73 7.33
24 74 3.33
25 75 2.66
26 76 2
27 78 1.33
28 80 4
29 81 2
30 82 1.33
31 83 3.33
32 86 12.66
33 87 8.66
34 92 2
35 93 10
36 94 6
37 98 14.66
38 99 83.33
39 100 60.66
40 104 4
41 107 1.33
42 108 1.33
43 110 3.33
44 112 1.33
45 113 1.33
46 115 1.33
47 116 1.33
48 120 1.33
49 122 4
50 123 2.66
51 124 2.66
52 125 2
53 126 1.33
54 134 1.33
55 135 2
56 137 1.33
57 147 1.33
58 149 2
59 150 4.66
60 151 3.33
61 159 2
62 162 2
63 163 2.66
64 173 2
65 174 8.66
66 175 4.66
67 177 2
68 187 5.33
69 188 4.66
70 189 56.66
71 190 12
72 191 16.66
73 198 10.66
74 199 9.33
75 200 72.66
76 201 99.99
77 202 16
78 203 1.33
79 207 1.33
80 214 1.33
81 217 25.33
82 218 5.33
83 247 52.66
84 248 10.16
85
86
87 Name: 2,4-DINITROPHENOL
88 Synonym: 2,4-DINITROPHENOL
89 DB#: JP000002
90 InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
91 MW: 184.01202122799998
92 Formula: C6H4N2O5
93 PrecursorMZ: 0
94 Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N"
95 Num Peaks: 64
96 51 27.22
97 52 19.9
98 53 61.8
99 54 6.76
100 55 13.95
101 56 3.86
102 57 11.52
103 60 6.43
104 61 13.38
105 62 36.19
106 63 61.37
107 64 26.2
108 65 6.74
109 66 5.1
110 67 7.43
111 68 10.32
112 69 29.16
113 70 5.53
114 71 6.11
115 73 4.14
116 74 3.92
117 75 3.49
118 76 4.33
119 77 6.21
120 78 5.1
121 79 35.07
122 80 9.85
123 81 16
124 82 5.37
125 83 6.13
126 84 2.96
127 85 3
128 90 12.01
129 91 53.25
130 92 28.32
131 93 18.25
132 94 3.51
133 95 6.41
134 96 5.43
135 97 5.12
136 98 2.43
137 105 3.76
138 106 6.35
139 107 38.97
140 108 7.11
141 109 3.98
142 111 2.63
143 120 2.12
144 121 4.45
145 122 4
146 123 3.14
147 126 2.12
148 136 2.77
149 137 3.14
150 138 3.55
151 149 4.12
152 153 4.02
153 154 39.3
154 155 3.16
155 168 3.29
156 183 3.26
157 184 99.99
158 185 8.17
159 186 1.34
160
161
162 Name: 3,4-DICHLOROPHENOL
163 Synonym: 3,4-DICHLOROPHENOL
164 DB#: JP000003
165 InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N
166 MW: 161.963920108
167 Formula: C6H4Cl2O
168 PrecursorMZ: 0
169 Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N"
170 Num Peaks: 36
171 51 2.25
172 53 6.4
173 60 4.13
174 61 9.78
175 62 20.36
176 63 32.41
177 64 5.58
178 71 2.16
179 72 8.31
180 73 13.57
181 74 6.23
182 75 5.23
183 81 8.28
184 82 5.27
185 83 2.81
186 91 2.06
187 97 6.25
188 98 25.55
189 99 33.74
190 100 9.84
191 101 12.32
192 107 2.31
193 109 2.08
194 126 7.67
195 127 3.67
196 128 2.81
197 133 5.09
198 134 7.44
199 135 3.61
200 136 4.75
201 161 3.6
202 162 99.99
203 163 8.7
204 164 62.28
205 165 4.54
206 166 9.78
207
208
209 Name: 2,5-DICHLOROPHENOL
210 Synonym: 2,5-DICHLOROPHENOL
211 DB#: JP000004
212 InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N
213 MW: 161.963920108
214 Formula: C6H4Cl2O
215 PrecursorMZ: 0
216 Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N"
217 Num Peaks: 44
218 51 5.05
219 52 2.29
220 53 22.87
221 59 3.69
222 60 16.58
223 61 33.26
224 62 62.1
225 63 99.99
226 64 11.61
227 65 2.73
228 66 4.11
229 71 2.98
230 72 12.03
231 73 32.28
232 74 12.69
233 75 11.42
234 81 6.65
235 82 4.64
236 83 3.82
237 84 3.02
238 85 2.81
239 87 2.86
240 89 2.17
241 90 2.05
242 91 6.28
243 96 3.57
244 97 15.64
245 98 39
246 99 33.72
247 100 13.84
248 101 10.87
249 126 9.01
250 127 3.11
251 128 3.25
252 133 6.28
253 134 4.28
254 135 4.21
255 136 2.59
256 161 11.74
257 162 89.04
258 163 12.37
259 164 52.89
260 165 4.62
261 166 8.78
262
263
264 Name: 2,6-DICHLOROPHENOL
265 Synonym: 2,6-DICHLOROPHENOL
266 DB#: JP000005
267 InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N
268 MW: 161.963920108
269 Formula: C6H4Cl2O
270 PrecursorMZ: 0
271 Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N"
272 Num Peaks: 33
273 53 7.25
274 60 3
275 61 8.88
276 62 17.84
277 63 70.92
278 64 8.02
279 65 2.01
280 72 5.48
281 73 12.35
282 74 4.63
283 75 4.81
284 81 6.73
285 82 4.37
286 83 2.09
287 91 3.83
288 97 7.27
289 98 34.04
290 99 15.04
291 100 13.17
292 101 4.37
293 107 2.61
294 125 2.01
295 126 33.42
296 127 3.34
297 128 11.41
298 133 3.34
299 135 2.17
300 161 2.35
301 162 99.99
302 163 8.23
303 164 63.43
304 165 4.35
305 166 9.91
306
307
308 Name: 2,3-DICHLOROPHENOL
309 Synonym: 2,3-DICHLOROPHENOL
310 DB#: JP000006
311 InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N
312 MW: 161.963920108
313 Formula: C6H4Cl2O
314 PrecursorMZ: 0
315 Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N"
316 Num Peaks: 42
317 51 4.43
318 53 10.39
319 60 9.21
320 61 24.93
321 62 43.19
322 63 99.99
323 64 12.57
324 65 4.81
325 66 3.39
326 71 3.67
327 72 15.34
328 73 25.07
329 74 11.84
330 75 8.79
331 81 4.78
332 82 3.25
333 83 2.63
334 84 3.87
335 85 2.49
336 87 5.09
337 89 2.21
338 91 6.02
339 96 3.11
340 97 12.05
341 98 35.88
342 99 22.09
343 100 13.5
344 101 6.26
345 107 3.33
346 109 2.73
347 125 3.11
348 126 59.16
349 127 5.61
350 128 19.32
351 133 5.33
352 135 2.84
353 161 2.52
354 162 68.96
355 163 6.51
356 164 51.64
357 165 2.9
358 166 7.58
359
360
361 Name: 2,4-DICHLOROPHENOL
362 Synonym: 2,4-DICHLOROPHENOL
363 DB#: JP000007
364 InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
365 MW: 161.963920108
366 Formula: C6H4Cl2O
367 PrecursorMZ: 0
368 Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N"
369 Num Peaks: 37
370 51 3.07
371 53 12.34
372 60 6.21
373 61 19.31
374 62 35.08
375 63 99.99
376 64 10.24
377 66 2.25
378 71 3.05
379 72 10.59
380 73 19.52
381 74 8.59
382 75 6.44
383 81 6.82
384 82 4.45
385 83 2.77
386 84 2.03
387 91 2.34
388 96 3.78
389 97 31.79
390 98 38.03
391 99 21.59
392 100 13.06
393 101 4.67
394 125 4.82
395 126 20.32
396 127 3.76
397 128 7.38
398 133 4.02
399 134 2.72
400 135 2.64
401 161 19.22
402 162 94.19
403 163 15.34
404 164 55.32
405 165 5.54
406 166 9.19
407
408
409 Name: 3,5-DICHLOROPHENOL
410 Synonym: 3,5-DICHLOROPHENOL
411 DB#: JP000008
412 InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N
413 MW: 161.963920108
414 Formula: C6H4Cl2O
415 PrecursorMZ: 0
416 Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N"
417 Num Peaks: 32
418 51 1.24
419 53 4.19
420 60 3.61
421 61 8.59
422 62 16.38
423 63 31.53
424 64 4.94
425 72 4.88
426 73 10.01
427 74 4.53
428 75 3.92
429 81 6.85
430 82 4.37
431 83 2.46
432 97 7.3
433 98 27.86
434 99 28.43
435 100 10.31
436 101 9.88
437 126 8.1
438 127 4.51
439 128 3.3
440 133 4.08
441 134 6.58
442 135 2.96
443 136 4.15
444 161 3.31
445 162 99.99
446 163 8.57
447 164 60.06
448 165 4.43
449 166 9.68
450
451
452 Name: 2,4,5-TRICHLOROPHENOL
453 Synonym: 2,4,5-TRICHLOROPHENOL
454 DB#: JP000009
455 InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
456 MW: 195.924947756
457 Formula: C6H3Cl3O
458 PrecursorMZ: 0
459 Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N"
460 Num Peaks: 65
461 51 2.58
462 53 14.73
463 59 2.03
464 60 12.75
465 61 30.62
466 62 36.79
467 63 19.11
468 64 2.15
469 65 5.23
470 66 13.42
471 67 7.46
472 69 2.46
473 71 6.55
474 72 13.85
475 73 16.02
476 74 7.55
477 75 4.47
478 79 2.34
479 80 8.06
480 81 5.21
481 82 3.22
482 83 7.1
483 84 6.05
484 85 6.38
485 86 2.53
486 87 3.44
487 89 1.93
488 95 3.8
489 96 33.63
490 97 67.27
491 98 25.02
492 99 31.7
493 100 5.86
494 106 2.03
495 107 8.66
496 108 3.94
497 109 6.55
498 131 12.51
499 132 48.06
500 133 32
501 134 33.42
502 135 18.37
503 136 6.55
504 137 2.96
505 149 6.48
506 151 3.39
507 160 10.69
508 161 4.76
509 162 10.76
510 163 3.58
511 164 3.61
512 167 4.06
513 169 3.89
514 177 4.76
515 179 2.94
516 192 6.69
517 194 4.64
518 195 6.79
519 196 99.99
520 197 11.45
521 198 92.58
522 199 7.82
523 200 29.54
524 201 2.08
525 202 3.15
526
527
528 Name: 2,4,6-TRICHLOROPHENOL
529 Synonym: 2,4,6-TRICHLOROPHENOL
530 DB#: JP000010
531 InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
532 MW: 195.924947756
533 Formula: C6H3Cl3O
534 PrecursorMZ: 0
535 Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N"
536 Num Peaks: 66
537 53 14.63
538 55 2.49
539 57 2.2
540 60 12.21
541 61 32.06
542 62 42.22
543 63 36.9
544 64 4.32
545 65 8.43
546 66 23
547 67 12.65
548 68 2.71
549 71 6.78
550 72 13.68
551 73 17.64
552 74 8.84
553 75 5.57
554 80 9.94
555 81 8.84
556 82 4.21
557 83 8.62
558 84 6.16
559 85 5.83
560 87 3.92
561 89 2.2
562 90 2.89
563 91 2.09
564 95 4.84
565 96 34.11
566 97 70.76
567 98 39.72
568 99 38.18
569 100 10.63
570 101 2.64
571 106 2.45
572 107 9.09
573 108 3.77
574 109 7.22
575 111 2.23
576 125 3.44
577 126 8.91
578 127 2.05
579 128 3.52
580 131 18.48
581 132 57.96
582 133 22.12
583 134 40.71
584 135 10.45
585 136 7.81
586 160 31.84
587 161 5.2
588 162 50.47
589 163 5.2
590 164 22.81
591 166 5.57
592 167 4.1
593 168 2.56
594 169 3.63
595 195 3.59
596 196 99.99
597 197 9.68
598 198 91.34
599 199 7.07
600 200 28.42
601 201 2.09
602 202 3.04
603