Mercurial > repos > recetox > matchms_formatter

comparison test-data/similarity/rcx_gc-ei_ms_subset.msp @ 10:1b09315a3f87 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:25:59 +0000
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9:715fe77be601 10:1b09315a3f87
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