Mercurial > repos > recetox > matchms_remove_key
comparison test-data/similarity/rcx_gc-ei_ms_subset.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 |
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-1:000000000000 | 0:ea891750acfc |
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1 NAME: Phenanthrene | |
2 SCANNUMBER: -1 | |
3 RETENTIONTIME: -1 | |
4 RETENTIONINDEX: 1832.9 | |
5 PRECURSORMZ: 178.0775 | |
6 PRECURSORTYPE: [M]+ | |
7 IONMODE: Positive | |
8 SPECTRUMTYPE: Centroid | |
9 FORMULA: C14H10 | |
10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N | |
11 INCHI: | |
12 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 | |
13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
14 COLLISIONENERGY: 70eV | |
15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
16 INSTRUMENTTYPE: GC-EI-Orbitrap | |
17 IONIZATION: EI+ | |
18 LICENSE: CC BY-NC | |
19 COMMENT: | |
20 Num Peaks: 19 | |
21 74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" | |
22 75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" | |
23 76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" | |
24 87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" | |
25 88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" | |
26 89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" | |
27 98.01511 150478 | |
28 150.04633 868927 | |
29 151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
30 152.0619 2275502 | |
31 153.06528 276320 | |
32 169.06468 272559 | |
33 174.04636 365846 | |
34 175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" | |
35 176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
36 177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" | |
37 178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" | |
38 179.08078 2250119 | |
39 180.08412 138203 | |
40 | |
41 NAME: Anthracene | |
42 SCANNUMBER: -1 | |
43 RETENTIONTIME: -1 | |
44 RETENTIONINDEX: 1844.4 | |
45 PRECURSORMZ: 178.07754 | |
46 PRECURSORTYPE: [M]+ | |
47 IONMODE: Positive | |
48 SPECTRUMTYPE: Centroid | |
49 FORMULA: C14H10 | |
50 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N | |
51 INCHI: | |
52 SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 | |
53 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
54 COLLISIONENERGY: 70eV | |
55 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
56 INSTRUMENTTYPE: GC-EI-Orbitrap | |
57 IONIZATION: EI+ | |
58 LICENSE: CC BY-NC | |
59 COMMENT: | |
60 Num Peaks: 21 | |
61 74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" | |
62 75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" | |
63 76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" | |
64 87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" | |
65 88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" | |
66 89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" | |
67 91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
68 126.04636 128356 | |
69 149.04478 126331 | |
70 150.04637 641829 | |
71 151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
72 152.06195 1369833 | |
73 153.06534 175290 | |
74 169.06471 228827 | |
75 174.04639 255716 | |
76 175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" | |
77 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
78 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" | |
79 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" | |
80 179.08081 1778803 | |
81 180.08418 132922 | |
82 | |
83 NAME: Fluoranthene | |
84 SCANNUMBER: -1 | |
85 RETENTIONTIME: -1 | |
86 RETENTIONINDEX: 2102.7 | |
87 PRECURSORMZ: 202.07756 | |
88 PRECURSORTYPE: [M]+ | |
89 IONMODE: Positive | |
90 SPECTRUMTYPE: Centroid | |
91 FORMULA: C16H10 | |
92 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N | |
93 INCHI: | |
94 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 | |
95 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
96 COLLISIONENERGY: 70eV | |
97 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
98 INSTRUMENTTYPE: GC-EI-Orbitrap | |
99 IONIZATION: EI+ | |
100 LICENSE: CC BY-NC | |
101 COMMENT: | |
102 Num Peaks: 17 | |
103 75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" | |
104 87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" | |
105 88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" | |
106 99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" | |
107 100.03078 376079 | |
108 101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" | |
109 150.04642 86059 | |
110 174.04634 246963 | |
111 176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
112 198.0464 244370 | |
113 199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" | |
114 200.06207 1958890 | |
115 201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
116 202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" | |
117 203.08084 1377015 | |
118 204.08421 98067 | |
119 219.08043 186623 | |
120 | |
121 NAME: Pyrene | |
122 SCANNUMBER: -1 | |
123 RETENTIONTIME: -1 | |
124 RETENTIONINDEX: 2154.5 | |
125 PRECURSORMZ: 202.07759 | |
126 PRECURSORTYPE: [M]+ | |
127 IONMODE: Positive | |
128 SPECTRUMTYPE: Centroid | |
129 FORMULA: C16H10 | |
130 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N | |
131 INCHI: | |
132 SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 | |
133 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
134 COLLISIONENERGY: 70eV | |
135 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
136 INSTRUMENTTYPE: GC-EI-Orbitrap | |
137 IONIZATION: EI+ | |
138 LICENSE: CC BY-NC | |
139 COMMENT: | |
140 Num Peaks: 16 | |
141 87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" | |
142 88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" | |
143 99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" | |
144 100.0308 508914 | |
145 101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" | |
146 101.54032 82430 | |
147 150.04637 80741 | |
148 174.04631 212706 | |
149 198.04643 262925 | |
150 199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" | |
151 200.06209 1960712 | |
152 201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
153 202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" | |
154 203.08086 1335645 | |
155 204.0843 121774 | |
156 219.08044 182944 | |
157 | |
158 NAME: para-Terphenyl | |
159 SCANNUMBER: -1 | |
160 RETENTIONTIME: -1 | |
161 RETENTIONINDEX: 2207.5 | |
162 PRECURSORMZ: 230.10886 | |
163 PRECURSORTYPE: [M]+ | |
164 IONMODE: Positive | |
165 SPECTRUMTYPE: Centroid | |
166 FORMULA: C18H14 | |
167 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N | |
168 INCHI: | |
169 SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 | |
170 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
171 COLLISIONENERGY: 70eV | |
172 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
173 INSTRUMENTTYPE: GC-EI-Orbitrap | |
174 IONIZATION: EI+ | |
175 LICENSE: CC BY-NC | |
176 COMMENT: | |
177 Num Peaks: 25 | |
178 88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" | |
179 101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" | |
180 113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" | |
181 115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
182 128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" | |
183 151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
184 152.06195 961184 | |
185 153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" | |
186 176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
187 189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" | |
188 200.0619 342984 | |
189 201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
190 202.07758 1292332 | |
191 203.08093 374439 | |
192 213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" | |
193 215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" | |
194 216.08881 217320 | |
195 224.062 181393 | |
196 226.07771 1503774 | |
197 227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" | |
198 228.09344 2885510 | |
199 229.10123 1791323 | |
200 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" | |
201 231.11214 3536976 | |
202 232.11542 320231 | |
203 | |
204 NAME: Benzo[b]naphtho[2,1-d]thiophene | |
205 SCANNUMBER: -1 | |
206 RETENTIONTIME: -1 | |
207 RETENTIONINDEX: 2419.3 | |
208 PRECURSORMZ: 234.04965 | |
209 PRECURSORTYPE: [M]+ | |
210 IONMODE: Positive | |
211 SPECTRUMTYPE: Centroid | |
212 FORMULA: C16H10S | |
213 INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N | |
214 INCHI: | |
215 SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 | |
216 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
217 COLLISIONENERGY: 70eV | |
218 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
219 INSTRUMENTTYPE: GC-EI-Orbitrap | |
220 IONIZATION: EI+ | |
221 LICENSE: CC BY-NC | |
222 COMMENT: | |
223 Num Peaks: 23 | |
224 91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
225 93.52686 61653 | |
226 94.53469 76638 | |
227 104.01679 126871 | |
228 116.01675 112547 | |
229 117.02459 99108 | |
230 162.04623 54491 | |
231 163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" | |
232 164.06198 56321 | |
233 187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" | |
234 188.06189 200750 | |
235 189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" | |
236 190.07306 77884 | |
237 200.06189 135620 | |
238 201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
239 202.07758 425058 | |
240 203.08086 72058 | |
241 226.07762 63460 | |
242 232.03409 769638 | |
243 233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" | |
244 234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" | |
245 235.05304 725574 | |
246 236.04547 251450 | |
247 | |
248 NAME: 2,3-Benzofluorene | |
249 SCANNUMBER: -1 | |
250 RETENTIONTIME: -1 | |
251 RETENTIONINDEX: 2257.5 | |
252 PRECURSORMZ: 216.09326 | |
253 PRECURSORTYPE: [M]+ | |
254 IONMODE: Positive | |
255 SPECTRUMTYPE: Centroid | |
256 FORMULA: C17H12 | |
257 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N | |
258 INCHI: | |
259 SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 | |
260 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
261 COLLISIONENERGY: 70eV | |
262 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
263 INSTRUMENTTYPE: GC-EI-Orbitrap | |
264 IONIZATION: EI+ | |
265 LICENSE: CC BY-NC | |
266 COMMENT: | |
267 Num Peaks: 21 | |
268 93.52689 122035 | |
269 94.53471 241743 | |
270 95.03638 42130 | |
271 105.52688 47526 | |
272 106.53471 171653 | |
273 107.03639 60004 | |
274 107.5425 180288 | |
275 108.03385 97471 | |
276 163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" | |
277 187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" | |
278 188.06201 86262 | |
279 189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" | |
280 190.07321 37778 | |
281 211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" | |
282 212.06215 60813 | |
283 213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" | |
284 214.07317 202222 | |
285 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" | |
286 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" | |
287 217.09671 444170 | |
288 218.09999 37976 |