Mercurial > repos > recetox > matchms_formatter
comparison test-data/similarity/spec2vec/inp_filtered_library.msp @ 10:1b09315a3f87 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:59 +0000 |
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9:715fe77be601 | 10:1b09315a3f87 |
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1 SCANNUMBER: -1 | |
2 IONMODE: positive | |
3 SPECTRUMTYPE: Centroid | |
4 FORMULA: C20H12 | |
5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N | |
6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 | |
7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
9 IONIZATION: EI+ | |
10 LICENSE: CC BY-NC | |
11 COMPOUND_NAME: Perylene | |
12 RETENTION_TIME: None | |
13 RETENTION_INDEX: 2886.9 | |
14 PRECURSOR_MZ: 252.09323 | |
15 ADDUCT: [M]+ | |
16 COLLISION_ENERGY: 70eV | |
17 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
18 CHARGE: 1 | |
19 PARENT_MASS: 251.08595400000002 | |
20 NUM PEAKS: 3 | |
21 250.07765 0.3282529462971431 | |
22 252.09323 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" | |
23 253.09656 0.20573802940517583 | |
24 | |
25 SCANNUMBER: -1 | |
26 IONMODE: positive | |
27 SPECTRUMTYPE: Centroid | |
28 FORMULA: C14H10 | |
29 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N | |
30 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 | |
31 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
32 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
33 IONIZATION: EI+ | |
34 LICENSE: CC BY-NC | |
35 COMPOUND_NAME: Phenanthrene | |
36 RETENTION_TIME: None | |
37 RETENTION_INDEX: 1832.9 | |
38 PRECURSOR_MZ: 178.0775 | |
39 ADDUCT: [M]+ | |
40 COLLISION_ENERGY: 70eV | |
41 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
42 CHARGE: 1 | |
43 PARENT_MASS: 177.070224 | |
44 NUM PEAKS: 5 | |
45 152.0619 0.1657993569424221 | |
46 176.062 0.24558560966311757 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
47 177.06982 0.12764433529926775 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" | |
48 178.0775 1.0 "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" | |
49 179.08078 0.16394988149600653 | |
50 | |
51 SCANNUMBER: -1 | |
52 IONMODE: positive | |
53 SPECTRUMTYPE: Centroid | |
54 FORMULA: C14H10 | |
55 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N | |
56 SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 | |
57 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
58 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
59 IONIZATION: EI+ | |
60 LICENSE: CC BY-NC | |
61 COMPOUND_NAME: Anthracene | |
62 RETENTION_TIME: None | |
63 RETENTION_INDEX: 1844.4 | |
64 PRECURSOR_MZ: 178.07754 | |
65 ADDUCT: [M]+ | |
66 COLLISION_ENERGY: 70eV | |
67 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
68 CHARGE: 1 | |
69 PARENT_MASS: 177.070264 | |
70 NUM PEAKS: 5 | |
71 152.06195 0.12450313104470498 | |
72 176.06204 0.23295403420236208 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
73 177.06984 0.1074344883724439 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" | |
74 178.07754 1.0 "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" | |
75 179.08081 0.1616741186784917 | |
76 | |
77 SCANNUMBER: -1 | |
78 IONMODE: positive | |
79 SPECTRUMTYPE: Centroid | |
80 FORMULA: C12H10 | |
81 INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N | |
82 SMILES: C1CC2=C3C1=CC=CC3=CC=C2 | |
83 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
84 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
85 IONIZATION: EI+ | |
86 LICENSE: CC BY-NC | |
87 COMPOUND_NAME: Acenaphthene | |
88 RETENTION_TIME: None | |
89 RETENTION_INDEX: 1528.3 | |
90 PRECURSOR_MZ: 154.07741 | |
91 ADDUCT: [M]+ | |
92 COLLISION_ENERGY: 70eV | |
93 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
94 CHARGE: 1 | |
95 PARENT_MASS: 153.070134 | |
96 NUM PEAKS: 4 | |
97 151.05418 0.10238389021994407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
98 152.06194 0.4817565861859871 | |
99 153.06969 1.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
100 154.07741 0.6474388804646675 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" | |
101 | |
102 SCANNUMBER: -1 | |
103 IONMODE: positive | |
104 SPECTRUMTYPE: Centroid | |
105 FORMULA: C16H10 | |
106 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N | |
107 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 | |
108 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
109 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
110 IONIZATION: EI+ | |
111 LICENSE: CC BY-NC | |
112 COMPOUND_NAME: Fluoranthene | |
113 RETENTION_TIME: None | |
114 RETENTION_INDEX: 2102.7 | |
115 PRECURSOR_MZ: 202.07756 | |
116 ADDUCT: [M]+ | |
117 COLLISION_ENERGY: 70eV | |
118 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
119 CHARGE: 1 | |
120 PARENT_MASS: 201.07028400000002 | |
121 NUM PEAKS: 4 | |
122 200.06207 0.24171329687810797 | |
123 201.06982 0.13619007851249254 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
124 202.07756 1.0 "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" | |
125 203.08084 0.16991400002073 | |
126 | |
127 SCANNUMBER: -1 | |
128 IONMODE: positive | |
129 SPECTRUMTYPE: Centroid | |
130 FORMULA: C16H10 | |
131 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N | |
132 SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 | |
133 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
134 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
135 IONIZATION: EI+ | |
136 LICENSE: CC BY-NC | |
137 COMPOUND_NAME: Pyrene | |
138 RETENTION_TIME: None | |
139 RETENTION_INDEX: 2154.5 | |
140 PRECURSOR_MZ: 202.07759 | |
141 ADDUCT: [M]+ | |
142 COLLISION_ENERGY: 70eV | |
143 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
144 CHARGE: 1 | |
145 PARENT_MASS: 201.070314 | |
146 NUM PEAKS: 4 | |
147 200.06209 0.24586618300447716 | |
148 201.06982 0.1593118347095168 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" | |
149 202.07759 1.0 "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" | |
150 203.08086 0.1674850452279656 | |
151 | |
152 SCANNUMBER: -1 | |
153 IONMODE: positive | |
154 SPECTRUMTYPE: Centroid | |
155 FORMULA: C18H14 | |
156 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N | |
157 SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 | |
158 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
159 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
160 IONIZATION: EI+ | |
161 LICENSE: CC BY-NC | |
162 COMPOUND_NAME: para-Terphenyl | |
163 RETENTION_TIME: None | |
164 RETENTION_INDEX: 2207.5 | |
165 PRECURSOR_MZ: 230.10886 | |
166 ADDUCT: [M]+ | |
167 COLLISION_ENERGY: 70eV | |
168 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
169 CHARGE: 1 | |
170 PARENT_MASS: 229.101584 | |
171 NUM PEAKS: 4 | |
172 228.09344 0.16129127823859243 | |
173 229.10123 0.10012953564818355 | |
174 230.10886 1.0 "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" | |
175 231.11214 0.19770625648125417 | |
176 | |
177 SCANNUMBER: -1 | |
178 IONMODE: positive | |
179 SPECTRUMTYPE: Centroid | |
180 FORMULA: C16H10S | |
181 INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N | |
182 SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 | |
183 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
184 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
185 IONIZATION: EI+ | |
186 LICENSE: CC BY-NC | |
187 COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene | |
188 RETENTION_TIME: None | |
189 RETENTION_INDEX: 2419.3 | |
190 PRECURSOR_MZ: 234.04965 | |
191 ADDUCT: [M]+ | |
192 COLLISION_ENERGY: 70eV | |
193 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
194 CHARGE: 1 | |
195 PARENT_MASS: 233.04237400000002 | |
196 NUM PEAKS: 4 | |
197 189.06969 0.1029349456483978 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" | |
198 232.03409 0.17475480813114683 | |
199 234.04965 1.0 "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" | |
200 235.05304 0.1647495902683453 | |
201 | |
202 SCANNUMBER: -1 | |
203 IONMODE: positive | |
204 SPECTRUMTYPE: Centroid | |
205 FORMULA: C17H12 | |
206 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N | |
207 SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 | |
208 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
209 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
210 IONIZATION: EI+ | |
211 LICENSE: CC BY-NC | |
212 COMPOUND_NAME: 2,3-Benzofluorene | |
213 RETENTION_TIME: None | |
214 RETENTION_INDEX: 2257.5 | |
215 PRECURSOR_MZ: 216.09326 | |
216 ADDUCT: [M]+ | |
217 COLLISION_ENERGY: 70eV | |
218 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
219 CHARGE: 1 | |
220 PARENT_MASS: 215.085984 | |
221 NUM PEAKS: 4 | |
222 213.0699 0.22244694695658634 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" | |
223 215.0855 1.0 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" | |
224 216.09326 0.6974772806686899 "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" | |
225 217.09671 0.12220702861686526 | |
226 | |
227 SCANNUMBER: -1 | |
228 IONMODE: positive | |
229 SPECTRUMTYPE: Centroid | |
230 FORMULA: C20H12 | |
231 INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N | |
232 SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 | |
233 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
234 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
235 IONIZATION: EI+ | |
236 LICENSE: CC BY-NC | |
237 COMPOUND_NAME: Benzofluoranthene | |
238 RETENTION_TIME: None | |
239 RETENTION_INDEX: 2770.0 | |
240 PRECURSOR_MZ: 252.09328 | |
241 ADDUCT: [M]+ | |
242 COLLISION_ENERGY: 70eV | |
243 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
244 CHARGE: 1 | |
245 PARENT_MASS: 251.086004 | |
246 NUM PEAKS: 3 | |
247 250.07774 0.16408889585996975 | |
248 252.09328 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" | |
249 253.0966 0.21782901689787487 | |
250 | |
251 SCANNUMBER: -1 | |
252 IONMODE: positive | |
253 SPECTRUMTYPE: Centroid | |
254 FORMULA: C20H12 | |
255 INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N | |
256 SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 | |
257 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
258 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
259 IONIZATION: EI+ | |
260 LICENSE: CC BY-NC | |
261 COMPOUND_NAME: Benzo(k)fluoranthene | |
262 RETENTION_TIME: None | |
263 RETENTION_INDEX: 2777.2 | |
264 PRECURSOR_MZ: 252.09329 | |
265 ADDUCT: [M]+ | |
266 COLLISION_ENERGY: 70eV | |
267 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
268 CHARGE: 1 | |
269 PARENT_MASS: 251.086014 | |
270 NUM PEAKS: 3 | |
271 250.07776 0.2373279132072469 | |
272 252.09329 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" | |
273 253.09663 0.22118424891906946 | |
274 | |
275 SCANNUMBER: -1 | |
276 IONMODE: positive | |
277 SPECTRUMTYPE: Centroid | |
278 FORMULA: C22H12 | |
279 INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N | |
280 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 | |
281 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
282 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
283 IONIZATION: EI+ | |
284 LICENSE: CC BY-NC | |
285 COMPOUND_NAME: Indeno[1,2,3-cd]pyrene | |
286 RETENTION_TIME: None | |
287 RETENTION_INDEX: 3177.0 | |
288 PRECURSOR_MZ: 276.09332 | |
289 ADDUCT: [M]+ | |
290 COLLISION_ENERGY: 70eV | |
291 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
292 CHARGE: 1 | |
293 PARENT_MASS: 275.086044 | |
294 NUM PEAKS: 3 | |
295 274.07782 0.1848049460710129 | |
296 276.09332 1.0 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" | |
297 277.09662 0.23443844640251768 | |
298 | |
299 SCANNUMBER: -1 | |
300 IONMODE: positive | |
301 SPECTRUMTYPE: Centroid | |
302 FORMULA: C22H14 | |
303 INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N | |
304 SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 | |
305 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
306 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
307 IONIZATION: EI+ | |
308 LICENSE: CC BY-NC | |
309 COMPOUND_NAME: Dibenzanthracene | |
310 RETENTION_TIME: None | |
311 RETENTION_INDEX: 3190.5 | |
312 PRECURSOR_MZ: 278.10898 | |
313 ADDUCT: [M]+ | |
314 COLLISION_ENERGY: 70eV | |
315 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
316 CHARGE: 1 | |
317 PARENT_MASS: 277.101704 | |
318 NUM PEAKS: 3 | |
319 276.09341 0.14738610147244272 | |
320 278.10898 1.0 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" | |
321 279.11237 0.23543160277239075 | |
322 | |
323 SCANNUMBER: -1 | |
324 IONMODE: positive | |
325 SPECTRUMTYPE: Centroid | |
326 FORMULA: C14H9Cl5O | |
327 INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N | |
328 SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl | |
329 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
330 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
331 IONIZATION: EI+ | |
332 LICENSE: CC BY-NC | |
333 COMPOUND_NAME: Dicofol | |
334 RETENTION_TIME: None | |
335 RETENTION_INDEX: 2379.7 | |
336 PRECURSOR_MZ: 360.62118 | |
337 ADDUCT: [M]+ | |
338 COLLISION_ENERGY: 70eV | |
339 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
340 CHARGE: 1 | |
341 PARENT_MASS: 359.613904 | |
342 NUM PEAKS: 7 | |
343 75.02293 0.12994231777661247 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" | |
344 138.99445 0.4297087286075225 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" | |
345 140.9915 0.24845306764551653 | |
346 163.05411 0.1322972779711112 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" | |
347 199.03062 0.14037278924536398 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" | |
348 251.00234 1.0 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" | |
349 252.99939 0.6253229727797112 | |
350 | |
351 SCANNUMBER: -1 | |
352 IONMODE: positive | |
353 SPECTRUMTYPE: Centroid | |
354 FORMULA: C13H10O | |
355 INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N | |
356 SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 | |
357 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
358 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
359 IONIZATION: EI+ | |
360 LICENSE: CC BY-NC | |
361 COMPOUND_NAME: Benzophenone | |
362 RETENTION_TIME: None | |
363 RETENTION_INDEX: 1659.6 | |
364 PRECURSOR_MZ: 182.07237 | |
365 ADDUCT: [M]+ | |
366 COLLISION_ENERGY: 70eV | |
367 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
368 CHARGE: 1 | |
369 PARENT_MASS: 181.06509400000002 | |
370 NUM PEAKS: 5 | |
371 77.03854 0.5977960128191091 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
372 95.04913 0.15671766719607563 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" | |
373 105.03347 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" | |
374 181.06461 0.5904672143379225 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" | |
375 182.07237 0.6576681937374738 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" | |
376 | |
377 SCANNUMBER: -1 | |
378 IONMODE: positive | |
379 SPECTRUMTYPE: Centroid | |
380 FORMULA: C14H12O | |
381 INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N | |
382 SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 | |
383 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
384 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
385 IONIZATION: EI+ | |
386 LICENSE: CC BY-NC | |
387 COMPOUND_NAME: 4-Methylbenzophenone | |
388 RETENTION_TIME: None | |
389 RETENTION_INDEX: 1786.6 | |
390 PRECURSOR_MZ: 196.08788 | |
391 ADDUCT: [M]+ | |
392 COLLISION_ENERGY: 70eV | |
393 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
394 CHARGE: 1 | |
395 PARENT_MASS: 195.08060400000002 | |
396 NUM PEAKS: 6 | |
397 77.03848 0.13951122747024472 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
398 91.05412 0.3212464408280555 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" | |
399 105.03339 0.15718655223648126 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" | |
400 119.04899 1.0 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" | |
401 181.06439 0.596836383968807 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" | |
402 196.08788 0.1726476214143585 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" | |
403 | |
404 SCANNUMBER: -1 | |
405 IONMODE: positive | |
406 SPECTRUMTYPE: Centroid | |
407 FORMULA: C6H3Br3O | |
408 INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N | |
409 SMILES: OC1=C(Br)C=C(Br)C=C1Br | |
410 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
411 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
412 IONIZATION: EI+ | |
413 LICENSE: CC BY-NC | |
414 COMPOUND_NAME: 2,4,6-Tribromophenol | |
415 RETENTION_TIME: None | |
416 RETENTION_INDEX: 1677.9 | |
417 PRECURSOR_MZ: 327.77258 | |
418 ADDUCT: [M]+ | |
419 COLLISION_ENERGY: 70eV | |
420 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
421 CHARGE: 1 | |
422 PARENT_MASS: 326.765304 | |
423 NUM PEAKS: 13 | |
424 91.05424 0.12901407531457712 | |
425 93.0699 0.39657558528477704 | |
426 107.0855 0.13358718047226248 | |
427 140.93335 0.3495021204196636 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" | |
428 142.93132 0.33903574676003734 | |
429 220.85945 0.10965662403082953 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" | |
430 222.85744 0.1729354647790803 | |
431 249.84448 0.16940514033039683 | |
432 251.84236 0.10406595476734717 | |
433 327.77258 0.32630136214157196 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" | |
434 329.77054 1.0 | |
435 331.76843 0.9368398256197722 | |
436 333.76639 0.3088559227125945 | |
437 | |
438 SCANNUMBER: -1 | |
439 IONMODE: positive | |
440 SPECTRUMTYPE: Centroid | |
441 FORMULA: C6H4Cl2N2O2 | |
442 INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N | |
443 SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O | |
444 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
445 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
446 IONIZATION: EI+ | |
447 LICENSE: CC BY-NC | |
448 COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline | |
449 RETENTION_TIME: None | |
450 RETENTION_INDEX: 1755.7 | |
451 PRECURSOR_MZ: 205.96413 | |
452 ADDUCT: [M]+ | |
453 COLLISION_ENERGY: 70eV | |
454 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
455 CHARGE: 1 | |
456 PARENT_MASS: 204.95685400000002 | |
457 NUM PEAKS: 17 | |
458 72.98383 0.1138224732877912 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" | |
459 81.0698 0.15770056051847958 | |
460 96.98386 0.368135838150289 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" | |
461 113.13227 0.10627955859169733 | |
462 123.9947 0.6418374496409178 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" | |
463 125.99171 0.23429015589420213 | |
464 132.96051 0.1574597127342792 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" | |
465 134.95746 0.11198327202662463 | |
466 147.97133 0.22133911368015413 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" | |
467 149.96834 0.158116570327553 | |
468 159.97116 0.23778244876510773 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" | |
469 161.96817 0.12724426344368542 | |
470 169.10082 0.1908937642319145 | |
471 175.9661 1.0 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" | |
472 177.96314 0.5540265370467683 | |
473 205.96413 0.5544425468558416 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" | |
474 207.96118 0.35856761254160097 | |
475 | |
476 SCANNUMBER: -1 | |
477 IONMODE: positive | |
478 SPECTRUMTYPE: Centroid | |
479 FORMULA: C15H12 | |
480 INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N | |
481 SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 | |
482 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
483 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
484 IONIZATION: EI+ | |
485 LICENSE: CC BY-NC | |
486 COMPOUND_NAME: 1-Methylphenanthrene | |
487 RETENTION_TIME: None | |
488 RETENTION_INDEX: 1967.3 | |
489 PRECURSOR_MZ: 192.09314 | |
490 ADDUCT: [M]+ | |
491 COLLISION_ENERGY: 70eV | |
492 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
493 CHARGE: 1 | |
494 PARENT_MASS: 191.08586400000002 | |
495 NUM PEAKS: 6 | |
496 165.06982 0.19283412821144894 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
497 189.06987 0.4226930634367428 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" | |
498 190.07762 0.24139300375152878 | |
499 191.0854 0.8124474980164376 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" | |
500 192.09314 1.0 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" | |
501 193.09648 0.15084141884356528 | |
502 | |
503 SCANNUMBER: -1 | |
504 IONMODE: positive | |
505 SPECTRUMTYPE: Centroid | |
506 FORMULA: C12H7Cl3O2 | |
507 INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N | |
508 SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 | |
509 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
510 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
511 IONIZATION: EI+ | |
512 LICENSE: CC BY-NC | |
513 COMPOUND_NAME: Triclosan | |
514 RETENTION_TIME: None | |
515 RETENTION_INDEX: 2122.8 | |
516 PRECURSOR_MZ: 287.95074 | |
517 ADDUCT: [M]+ | |
518 COLLISION_ENERGY: 70eV | |
519 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
520 CHARGE: 1 | |
521 PARENT_MASS: 286.943464 | |
522 NUM PEAKS: 24 | |
523 73.04685 0.15816850513503233 | |
524 74.01516 0.1252852795739825 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" | |
525 75.02615 0.14224039558767593 | |
526 79.0543 0.12675922403955878 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" | |
527 85.99185 0.16914225941422595 | |
528 87.04412 0.12811905667554202 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" | |
529 108.98403 0.1194370483073412 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" | |
530 113.98679 0.16752567516165842 | |
531 114.99461 0.2743723849372385 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" | |
532 145.96848 0.44968619246861924 | |
533 147.96553 0.3611449220235831 | |
534 155.04933 0.1308672499049068 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" | |
535 189.01002 0.12139596804868771 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" | |
536 218.01298 0.7255135032331685 | |
537 219.01636 0.12110117915557246 | |
538 220.01001 0.299201217192849 | |
539 251.97409 0.16856219094712818 | |
540 252.98207 0.26340813997717766 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" | |
541 253.97113 0.12531380753138074 | |
542 254.97897 0.18220806390262456 | |
543 287.95074 1.0 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" | |
544 289.94778 0.9450076074553062 | |
545 290.95123 0.14381894256371244 | |
546 291.94488 0.24106124001521492 | |
547 | |
548 SCANNUMBER: -1 | |
549 IONMODE: positive | |
550 SPECTRUMTYPE: Centroid | |
551 FORMULA: C13H11N3O | |
552 INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N | |
553 SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 | |
554 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
555 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
556 IONIZATION: EI+ | |
557 LICENSE: CC BY-NC | |
558 COMPOUND_NAME: Drometrizole | |
559 RETENTION_TIME: None | |
560 RETENTION_INDEX: 2085.6 | |
561 PRECURSOR_MZ: 225.0898 | |
562 ADDUCT: [M]+ | |
563 COLLISION_ENERGY: 70eV | |
564 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
565 CHARGE: 1 | |
566 PARENT_MASS: 224.082524 | |
567 NUM PEAKS: 7 | |
568 154.06519 0.12029637550824271 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" | |
569 167.07303 0.10978550169456537 | |
570 168.08078 0.21080630178661167 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" | |
571 196.07574 0.12338601742449751 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" | |
572 224.08197 0.10177629029774606 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" | |
573 225.0898 1.0 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" | |
574 226.09306 0.15135353726774808 | |
575 | |
576 SCANNUMBER: -1 | |
577 IONMODE: positive | |
578 SPECTRUMTYPE: Centroid | |
579 FORMULA: C18H22O | |
580 INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N | |
581 SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C | |
582 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
583 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
584 IONIZATION: EI+ | |
585 LICENSE: CC BY-NC | |
586 COMPOUND_NAME: Enzacamene | |
587 RETENTION_TIME: None | |
588 RETENTION_INDEX: 2079.0 | |
589 PRECURSOR_MZ: 254.16666 | |
590 ADDUCT: [M]+ | |
591 COLLISION_ENERGY: 70eV | |
592 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
593 CHARGE: 1 | |
594 PARENT_MASS: 253.15938400000002 | |
595 NUM PEAKS: 47 | |
596 77.03863 0.10750379130130198 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" | |
597 79.0543 0.12754096794608988 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" | |
598 91.05433 0.26903710897851796 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" | |
599 93.07002 0.14613526089327436 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" | |
600 95.08562 0.1446684949827451 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
601 105.06999 0.4102984082505085 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" | |
602 106.0778 0.1765154259193657 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" | |
603 108.09341 0.11665266903631291 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" | |
604 115.05432 0.5723412131368093 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" | |
605 116.06212 0.13786405448328842 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" | |
606 117.06991 0.10415630112286205 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" | |
607 119.08562 0.138090935506084 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" | |
608 128.06213 1.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" | |
609 129.06993 0.39532227056159025 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" | |
610 141.06995 0.4838994081191563 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" | |
611 142.07779 0.2048178384209081 | |
612 143.0856 0.4794692576214112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" | |
613 144.08899 0.10577233086417788 | |
614 145.06488 0.1487065791516242 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" | |
615 148.0883 0.1420135889791548 | |
616 149.09615 0.2396460656044389 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" | |
617 152.06206 0.15114853542329232 | |
618 153.0699 0.23051509952912236 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
619 154.07773 0.16321701368848837 | |
620 155.08554 0.9447285985519418 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
621 156.08894 0.1968252578283904 | |
622 157.06482 0.42341969406885244 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" | |
623 165.06993 0.23625877173778922 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
624 167.08554 0.1359455167115785 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" | |
625 168.09334 0.17194198214406547 | |
626 169.10121 0.7571218749129295 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" | |
627 170.10907 0.39231510191734364 | |
628 171.08046 0.3553573774145912 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" | |
629 172.0883 0.19704815848236498 | |
630 181.10112 0.15646829835252535 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" | |
631 183.11685 0.5642292214796623 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" | |
632 184.12019 0.15269888907906207 | |
633 196.12472 0.12664140459254955 | |
634 197.09608 0.16433549732718233 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" | |
635 198.14032 0.13762125198520894 | |
636 211.11182 0.14884390187594781 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" | |
637 211.14821 0.559430886865977 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" | |
638 212.11972 0.17141458327528628 | |
639 226.17166 0.20477604454828785 | |
640 239.14314 0.5064223250926431 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" | |
641 254.16666 0.7362627521066102 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" | |
642 255.16995 0.14387640158737108 | |
643 | |
644 SCANNUMBER: -1 | |
645 IONMODE: positive | |
646 SPECTRUMTYPE: Centroid | |
647 FORMULA: C20H24ClN3O | |
648 INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N | |
649 SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C | |
650 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
651 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
652 IONIZATION: EI+ | |
653 LICENSE: CC BY-NC | |
654 COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol | |
655 RETENTION_TIME: None | |
656 RETENTION_INDEX: 2652.8 | |
657 PRECURSOR_MZ: 357.16022 | |
658 ADDUCT: [M]+ | |
659 COLLISION_ENERGY: 70eV | |
660 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
661 CHARGE: 1 | |
662 PARENT_MASS: 356.152944 | |
663 NUM PEAKS: 5 | |
664 286.07428 0.15667368831992712 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" | |
665 342.13669 1.0 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" | |
666 343.14023 0.1996039136905972 | |
667 344.13367 0.3198490480102153 | |
668 357.16022 0.159671581823949 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" | |
669 | |
670 SCANNUMBER: -1 | |
671 IONMODE: positive | |
672 SPECTRUMTYPE: Centroid | |
673 FORMULA: C20H25N3O | |
674 INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N | |
675 SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 | |
676 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
677 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
678 IONIZATION: EI+ | |
679 LICENSE: CC BY-NC | |
680 COMPOUND_NAME: Octrizole | |
681 RETENTION_TIME: None | |
682 RETENTION_INDEX: 2571.9 | |
683 PRECURSOR_MZ: 323.19928 | |
684 ADDUCT: [M]+ | |
685 COLLISION_ENERGY: 70eV | |
686 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
687 CHARGE: 1 | |
688 PARENT_MASS: 322.192004 | |
689 NUM PEAKS: 2 | |
690 252.11322 1.0 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" | |
691 253.11659 0.1670269056972615 | |
692 | |
693 SCANNUMBER: -1 | |
694 IONMODE: positive | |
695 SPECTRUMTYPE: Centroid | |
696 FORMULA: C12H4Cl4O | |
697 INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N | |
698 SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 | |
699 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
700 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
701 IONIZATION: EI+ | |
702 LICENSE: CC BY-NC | |
703 COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran | |
704 RETENTION_TIME: None | |
705 RETENTION_INDEX: 2336.9 | |
706 PRECURSOR_MZ: 303.90103 | |
707 ADDUCT: [M]+ | |
708 COLLISION_ENERGY: 70eV | |
709 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
710 CHARGE: 1 | |
711 PARENT_MASS: 302.893754 | |
712 NUM PEAKS: 8 | |
713 170.99954 0.19919000508114892 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" | |
714 240.93722 0.29709477837223897 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" | |
715 242.93437 0.2828107720357474 | |
716 303.90103 0.7789640433989897 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" | |
717 304.90427 0.10288131033864363 | |
718 305.8981 1.0 | |
719 306.90143 0.12576441402397107 | |
720 307.89508 0.46875093403473117 | |
721 | |
722 SCANNUMBER: -1 | |
723 IONMODE: positive | |
724 SPECTRUMTYPE: Centroid | |
725 FORMULA: C12H3Cl7 | |
726 INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N | |
727 SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl | |
728 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
729 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
730 IONIZATION: EI+ | |
731 LICENSE: CC BY-NC | |
732 COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl | |
733 RETENTION_TIME: None | |
734 RETENTION_INDEX: 2425.2 | |
735 PRECURSOR_MZ: 391.80484 | |
736 ADDUCT: [M]+ | |
737 COLLISION_ENERGY: 70eV | |
738 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
739 CHARGE: 1 | |
740 PARENT_MASS: 390.797564 | |
741 NUM PEAKS: 21 | |
742 125.96446 0.11282658898725292 | |
743 126.96298 0.1199426027777634 | |
744 160.93324 0.13390558087955035 | |
745 161.93175 0.23494918241727158 | |
746 162.93025 0.12158276979540167 | |
747 251.92938 0.35280837640712015 | |
748 253.92644 0.3996574793168213 | |
749 255.92352 0.1306959585663802 | |
750 321.86697 0.491777606459947 | |
751 323.86395 1.0 | |
752 325.86102 0.6214128891947315 | |
753 327.85797 0.19367768217322992 | |
754 356.83582 0.224406237118825 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" | |
755 358.83295 0.47524141154394733 | |
756 360.82993 0.37889927718822597 | |
757 362.827 0.10215084362533826 | |
758 391.80484 0.3062645411757807 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" | |
759 393.80176 0.7375525810640907 | |
760 395.7988 0.7633709830136646 | |
761 397.79581 0.39858128139988513 | |
762 399.79297 0.12039964195723148 | |
763 | |
764 SCANNUMBER: -1 | |
765 IONMODE: positive | |
766 SPECTRUMTYPE: Centroid | |
767 FORMULA: C12H7Cl3 | |
768 INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N | |
769 SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl | |
770 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
771 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
772 IONIZATION: EI+ | |
773 LICENSE: CC BY-NC | |
774 COMPOUND_NAME: 2,4,6-Trichlorobiphenyl | |
775 RETENTION_TIME: None | |
776 RETENTION_INDEX: 1796.7 | |
777 PRECURSOR_MZ: 255.96082 | |
778 ADDUCT: [M]+ | |
779 COLLISION_ENERGY: 70eV | |
780 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
781 CHARGE: 1 | |
782 PARENT_MASS: 254.95354400000002 | |
783 NUM PEAKS: 11 | |
784 150.04637 0.22973341862993868 | |
785 151.05412 0.1124176398547218 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
786 186.02303 0.7829112525582804 | |
787 187.02635 0.10474341635793466 | |
788 188.02004 0.25713584178008586 | |
789 220.99202 0.10210375606350011 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" | |
790 255.96082 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" | |
791 256.9642 0.14152387093300553 | |
792 257.95782 0.9481686568268648 | |
793 258.96121 0.12526467156016707 | |
794 259.9549 0.30203451651377566 | |
795 | |
796 SCANNUMBER: -1 | |
797 IONMODE: positive | |
798 SPECTRUMTYPE: Centroid | |
799 FORMULA: C12H2Cl8 | |
800 INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N | |
801 SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl | |
802 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
803 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
804 IONIZATION: EI+ | |
805 LICENSE: CC BY-NC | |
806 COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl | |
807 RETENTION_TIME: None | |
808 RETENTION_INDEX: 2473.0 | |
809 PRECURSOR_MZ: 425.76611 | |
810 ADDUCT: [M]+ | |
811 COLLISION_ENERGY: 70eV | |
812 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
813 CHARGE: 1 | |
814 PARENT_MASS: 424.75883400000004 | |
815 NUM PEAKS: 32 | |
816 143.94353 0.19917683692724733 | |
817 155.08545 0.17406773422757627 | |
818 165.06982 0.11842331263254445 | |
819 167.08545 0.10563069247352032 | |
820 169.10109 0.4058375056230976 | |
821 177.91374 0.15695306977314818 | |
822 179.9108 0.2274249426005877 | |
823 181.10103 0.10125548434588039 | |
824 183.11674 0.29783547254467807 | |
825 190.1676 0.4896651847005007 | |
826 197.13242 0.11088573281376884 | |
827 199.14803 0.18079266689645906 | |
828 214.87974 0.10051352756632334 | |
829 225.16374 0.2224999853945516 | |
830 226.16644 0.15015978360567625 | |
831 281.22656 0.11646851941648312 | |
832 285.89044 0.19120109365597743 | |
833 287.88751 0.2607399704385724 | |
834 289.88458 0.12792737002611454 | |
835 309.2576 0.2491695342030391 | |
836 337.289 0.11788583213081807 | |
837 355.82809 0.28559376989992347 | |
838 357.82507 0.5160099083362057 | |
839 359.82217 0.3801103003464412 | |
840 361.81924 0.10720983355630985 | |
841 365.3201 0.16967091003627993 | |
842 425.76611 0.10762696516308444 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" | |
843 427.76276 0.8192248596416407 | |
844 428.76608 0.11426543357734169 | |
845 429.75974 1.0 | |
846 431.75684 0.6385268360509204 | |
847 433.7536 0.14203798585024158 | |
848 | |
849 SCANNUMBER: -1 | |
850 IONMODE: positive | |
851 SPECTRUMTYPE: Centroid | |
852 FORMULA: C10Cl12 | |
853 INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N | |
854 SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl | |
855 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
856 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
857 IONIZATION: EI+ | |
858 LICENSE: CC BY-NC | |
859 COMPOUND_NAME: Mirex | |
860 RETENTION_TIME: None | |
861 RETENTION_INDEX: 2586.7 | |
862 PRECURSOR_MZ: 512.64551 | |
863 ADDUCT: [M]+ | |
864 COLLISION_ENERGY: 70eV | |
865 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
866 CHARGE: 1 | |
867 PARENT_MASS: 511.63823399999995 | |
868 NUM PEAKS: 10 | |
869 234.84367 0.43369352460900384 | |
870 236.84068 0.6650499295086983 | |
871 238.83771 0.44043433768188295 | |
872 240.83473 0.13064329351758183 | |
873 269.81265 0.5226724328502642 | |
874 271.80963 1.0 | |
875 273.80661 0.7510671782837015 | |
876 275.80356 0.33307352323284967 | |
877 331.80939 0.1291652453726816 | |
878 333.80643 0.10356789930065016 | |
879 | |
880 SCANNUMBER: -1 | |
881 IONMODE: positive | |
882 SPECTRUMTYPE: Centroid | |
883 FORMULA: C6H6Cl6 | |
884 INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N | |
885 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl | |
886 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
887 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
888 IONIZATION: EI+ | |
889 LICENSE: CC BY-NC | |
890 COMPOUND_NAME: beta-Hexachlorocyclohexane | |
891 RETENTION_TIME: None | |
892 RETENTION_INDEX: 1775.6 | |
893 PRECURSOR_MZ: 271.0274 | |
894 ADDUCT: [M]+ | |
895 COLLISION_ENERGY: 70eV | |
896 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
897 CHARGE: 1 | |
898 PARENT_MASS: 270.020124 | |
899 NUM PEAKS: 15 | |
900 82.94498 0.12358550079761353 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" | |
901 84.98396 0.16178388108625344 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" | |
902 86.99962 0.10403278897407038 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" | |
903 108.96066 0.32232231081818785 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" | |
904 110.95768 0.2529851482736695 | |
905 145.96838 0.1612639644827754 | |
906 146.9762 0.10685685304298619 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" | |
907 147.96541 0.10292187634679262 | |
908 172.96669 0.1162758131348273 | |
909 180.93718 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" | |
910 182.93419 0.970081435279627 | |
911 184.93121 0.31443599291954033 | |
912 216.91392 0.3749595571839558 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" | |
913 218.91092 0.48447220719713485 | |
914 220.90796 0.24157583949292516 | |
915 | |
916 SCANNUMBER: -1 | |
917 IONMODE: positive | |
918 SPECTRUMTYPE: Centroid | |
919 FORMULA: C6H6Cl6 | |
920 INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N | |
921 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl | |
922 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
923 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
924 IONIZATION: EI+ | |
925 LICENSE: CC BY-NC | |
926 COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane | |
927 RETENTION_TIME: None | |
928 RETENTION_INDEX: 1732.4 | |
929 PRECURSOR_MZ: 281.05096 | |
930 ADDUCT: [M]+ | |
931 COLLISION_ENERGY: 70eV | |
932 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
933 CHARGE: 1 | |
934 PARENT_MASS: 280.043684 | |
935 NUM PEAKS: 12 | |
936 84.98394 0.11674729921669122 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" | |
937 108.96063 0.16541309679560318 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" | |
938 110.95766 0.14710256941891034 | |
939 145.96834 0.14364803519859948 | |
940 147.96538 0.10023135935718985 | |
941 172.96664 0.10793759803436878 | |
942 180.93713 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" | |
943 182.93413 0.9569332500243296 | |
944 184.93117 0.30277119313032647 | |
945 216.91385 0.2545604316360098 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" | |
946 218.91086 0.3215038755594743 | |
947 220.9079 0.16083102367457688 | |
948 | |
949 SCANNUMBER: -1 | |
950 IONMODE: positive | |
951 SPECTRUMTYPE: Centroid | |
952 FORMULA: C6H6Cl6 | |
953 INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N | |
954 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl | |
955 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
956 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
957 IONIZATION: EI+ | |
958 LICENSE: CC BY-NC | |
959 COMPOUND_NAME: Lindane | |
960 RETENTION_TIME: None | |
961 RETENTION_INDEX: 1798.0 | |
962 PRECURSOR_MZ: 281.05078 | |
963 ADDUCT: [M]+ | |
964 COLLISION_ENERGY: 70eV | |
965 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
966 CHARGE: 1 | |
967 PARENT_MASS: 280.043504 | |
968 NUM PEAKS: 13 | |
969 84.98393 0.12743808552662747 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" | |
970 108.96062 0.204934009242788 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" | |
971 110.95764 0.1805441408131234 | |
972 145.96832 0.1555417745473629 | |
973 146.97615 0.10705343847465693 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" | |
974 147.96536 0.10372616589365341 | |
975 172.96664 0.10761468791065139 | |
976 180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" | |
977 182.93411 0.9626849076540578 | |
978 184.93114 0.3142059273939285 | |
979 216.91383 0.2599034801934369 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" | |
980 218.91086 0.340640567260198 | |
981 220.9079 0.16171462447585847 | |
982 | |
983 SCANNUMBER: -1 | |
984 IONMODE: positive | |
985 SPECTRUMTYPE: Centroid | |
986 FORMULA: C6H6Cl6 | |
987 INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N | |
988 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl | |
989 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
990 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
991 IONIZATION: EI+ | |
992 LICENSE: CC BY-NC | |
993 COMPOUND_NAME: delta-Hexachlorocyclohexane | |
994 RETENTION_TIME: None | |
995 RETENTION_INDEX: 1842.6 | |
996 PRECURSOR_MZ: 281.05093 | |
997 ADDUCT: [M]+ | |
998 COLLISION_ENERGY: 70eV | |
999 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1000 CHARGE: 1 | |
1001 PARENT_MASS: 280.043654 | |
1002 NUM PEAKS: 11 | |
1003 84.98393 0.13729176478711852 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" | |
1004 108.96062 0.21056893250811184 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" | |
1005 110.95763 0.1600108917772944 | |
1006 145.96832 0.14426211140229678 | |
1007 147.96533 0.10273773160498025 | |
1008 180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" | |
1009 182.93413 0.9922244956853058 | |
1010 184.93115 0.3100645363861578 | |
1011 216.91385 0.308632580354543 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" | |
1012 218.91084 0.3884841603462439 | |
1013 220.9079 0.1853256752152787 | |
1014 | |
1015 SCANNUMBER: -1 | |
1016 IONMODE: positive | |
1017 SPECTRUMTYPE: Centroid | |
1018 FORMULA: C6H6Cl6 | |
1019 INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N | |
1020 SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl | |
1021 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1022 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1023 IONIZATION: EI+ | |
1024 LICENSE: CC BY-NC | |
1025 COMPOUND_NAME: epsilon-Hexachlorocyclohexane | |
1026 RETENTION_TIME: None | |
1027 RETENTION_INDEX: 1865.9 | |
1028 PRECURSOR_MZ: 281.05087 | |
1029 ADDUCT: [M]+ | |
1030 COLLISION_ENERGY: 70eV | |
1031 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1032 CHARGE: 1 | |
1033 PARENT_MASS: 280.043594 | |
1034 NUM PEAKS: 12 | |
1035 84.98395 0.11514677109813332 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" | |
1036 108.96065 0.15902631880748616 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" | |
1037 110.95767 0.13881215139284905 | |
1038 145.96837 0.17433819772737866 | |
1039 147.96539 0.1158377700799888 | |
1040 172.96669 0.12468671727985782 | |
1041 180.93716 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" | |
1042 182.93417 0.9604029329413964 | |
1043 184.9312 0.3096467440121301 | |
1044 216.9139 0.19383878522112022 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" | |
1045 218.91093 0.24660810379845877 | |
1046 220.90796 0.1192696278694617 | |
1047 | |
1048 SCANNUMBER: -1 | |
1049 IONMODE: positive | |
1050 SPECTRUMTYPE: Centroid | |
1051 FORMULA: C6HCl5 | |
1052 INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N | |
1053 SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl | |
1054 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1055 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1056 IONIZATION: EI+ | |
1057 LICENSE: CC BY-NC | |
1058 COMPOUND_NAME: Pentachlorobenzene | |
1059 RETENTION_TIME: None | |
1060 RETENTION_INDEX: 1554.6 | |
1061 PRECURSOR_MZ: 247.85138 | |
1062 ADDUCT: [M]+ | |
1063 COLLISION_ENERGY: 70eV | |
1064 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1065 CHARGE: 1 | |
1066 PARENT_MASS: 246.84410400000002 | |
1067 NUM PEAKS: 7 | |
1068 107.97605 0.12669927202096 | |
1069 214.87953 0.12106185804651452 | |
1070 242.88576 0.10591030358100334 | |
1071 247.85138 0.624426461427925 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" | |
1072 249.84834 1.0 | |
1073 251.84531 0.6362565602567671 | |
1074 253.84238 0.2065958379626832 | |
1075 | |
1076 SCANNUMBER: -1 | |
1077 IONMODE: positive | |
1078 SPECTRUMTYPE: Centroid | |
1079 FORMULA: C6Cl6 | |
1080 INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N | |
1081 SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl | |
1082 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1083 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1084 IONIZATION: EI+ | |
1085 LICENSE: CC BY-NC | |
1086 COMPOUND_NAME: Hexachlorobenzene | |
1087 RETENTION_TIME: None | |
1088 RETENTION_INDEX: 1744.5 | |
1089 PRECURSOR_MZ: 281.81253 | |
1090 ADDUCT: [M]+ | |
1091 COLLISION_ENERGY: 70eV | |
1092 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1093 CHARGE: 1 | |
1094 PARENT_MASS: 280.805254 | |
1095 NUM PEAKS: 13 | |
1096 141.9371 0.2369626242602266 | |
1097 143.93411 0.14496105624974515 | |
1098 176.90585 0.10266443391796096 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" | |
1099 178.90289 0.10278381055486786 | |
1100 211.87474 0.1600980795817937 | |
1101 213.87176 0.19777157033881917 | |
1102 246.84361 0.17558165690825692 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" | |
1103 248.84064 0.2867803035784051 | |
1104 250.83769 0.1798511968576649 | |
1105 281.81253 0.5143492690729664 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" | |
1106 283.80948 1.0 | |
1107 285.80646 0.7967881436308124 | |
1108 287.8035 0.34329247999536966 | |
1109 | |
1110 SCANNUMBER: -1 | |
1111 IONMODE: positive | |
1112 SPECTRUMTYPE: Centroid | |
1113 FORMULA: C14H8Cl4 | |
1114 INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N | |
1115 SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 | |
1116 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1117 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1118 IONIZATION: EI+ | |
1119 LICENSE: CC BY-NC | |
1120 COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene | |
1121 RETENTION_TIME: None | |
1122 RETENTION_INDEX: 2107.7 | |
1123 PRECURSOR_MZ: 315.93729 | |
1124 ADDUCT: [M]+ | |
1125 COLLISION_ENERGY: 70eV | |
1126 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1127 CHARGE: 1 | |
1128 PARENT_MASS: 314.930014 | |
1129 NUM PEAKS: 8 | |
1130 176.0619 0.256180944368024 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
1131 210.02303 0.11865352352312271 | |
1132 245.99974 1.0 | |
1133 247.00301 0.15529878980233494 | |
1134 247.99667 0.6509146315878063 | |
1135 249.99373 0.10951290221335282 | |
1136 315.93729 0.1631848677457494 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" | |
1137 317.9343 0.2064044831477943 | |
1138 | |
1139 SCANNUMBER: -1 | |
1140 IONMODE: positive | |
1141 SPECTRUMTYPE: Centroid | |
1142 FORMULA: C14H10Cl4 | |
1143 INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N | |
1144 SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 | |
1145 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1146 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1147 IONIZATION: EI+ | |
1148 LICENSE: CC BY-NC | |
1149 COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane | |
1150 RETENTION_TIME: None | |
1151 RETENTION_INDEX: 2185.6 | |
1152 PRECURSOR_MZ: 301.05832 | |
1153 ADDUCT: [M]+ | |
1154 COLLISION_ENERGY: 70eV | |
1155 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1156 CHARGE: 1 | |
1157 PARENT_MASS: 300.051044 | |
1158 NUM PEAKS: 9 | |
1159 165.06973 0.584350598804732 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
1160 176.0619 0.1298604133102326 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
1161 199.03073 0.2838833840803587 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" | |
1162 200.0386 0.19955104110719868 | |
1163 201.02777 0.12001706628696929 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" | |
1164 212.03862 0.12325646716197533 | |
1165 235.00748 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" | |
1166 236.01079 0.11034039904287411 | |
1167 237.00444 0.6310846305365071 | |
1168 | |
1169 SCANNUMBER: -1 | |
1170 IONMODE: positive | |
1171 SPECTRUMTYPE: Centroid | |
1172 FORMULA: C14H9Cl5 | |
1173 INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N | |
1174 SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl | |
1175 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1176 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1177 IONIZATION: EI+ | |
1178 LICENSE: CC BY-NC | |
1179 COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane | |
1180 RETENTION_TIME: None | |
1181 RETENTION_INDEX: 2336.2 | |
1182 PRECURSOR_MZ: 321.92813 | |
1183 ADDUCT: [M]+ | |
1184 COLLISION_ENERGY: 70eV | |
1185 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1186 CHARGE: 1 | |
1187 PARENT_MASS: 320.920854 | |
1188 NUM PEAKS: 11 | |
1189 165.06979 0.5551509838832829 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
1190 176.06195 0.14979188815851882 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" | |
1191 199.03081 0.17841016698884507 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" | |
1192 200.03867 0.15635927820898882 | |
1193 212.0387 0.18236225921782026 | |
1194 235.00755 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" | |
1195 236.01086 0.13846487141545197 | |
1196 237.00452 0.6377077382407667 | |
1197 239.00159 0.1082383923418258 | |
1198 245.9997 0.16072943195798148 | |
1199 247.99672 0.10828610184921679 | |
1200 | |
1201 SCANNUMBER: -1 | |
1202 IONMODE: positive | |
1203 SPECTRUMTYPE: Centroid | |
1204 FORMULA: C12H4Cl4O2 | |
1205 INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N | |
1206 SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 | |
1207 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1208 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1209 IONIZATION: EI+ | |
1210 LICENSE: CC BY-NC | |
1211 COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin | |
1212 RETENTION_TIME: None | |
1213 RETENTION_INDEX: 2339.3 | |
1214 PRECURSOR_MZ: 319.89587 | |
1215 ADDUCT: [M]+ | |
1216 COLLISION_ENERGY: 70eV | |
1217 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1218 CHARGE: 1 | |
1219 PARENT_MASS: 318.888594 | |
1220 NUM PEAKS: 11 | |
1221 121.0647 0.11712516374895796 | |
1222 193.96837 0.2691090071851058 | |
1223 195.96542 0.19488607042197612 | |
1224 256.93222 0.26022686673812073 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" | |
1225 258.92932 0.2220386249057203 | |
1226 260.9263 0.15915902504862847 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" | |
1227 284.92712 0.11099202095986661 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" | |
1228 286.92426 0.10528561787940137 | |
1229 319.89587 0.34044400778055656 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" | |
1230 321.89291 1.0 | |
1231 323.88989 0.38846711126989797 | |
1232 | |
1233 SCANNUMBER: -1 | |
1234 IONMODE: positive | |
1235 SPECTRUMTYPE: Centroid | |
1236 FORMULA: C12H7Cl3 | |
1237 INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N | |
1238 SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl | |
1239 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1240 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1241 IONIZATION: EI+ | |
1242 LICENSE: CC BY-NC | |
1243 COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl | |
1244 RETENTION_TIME: None | |
1245 RETENTION_INDEX: 1905.2 | |
1246 PRECURSOR_MZ: 255.96072 | |
1247 ADDUCT: [M]+ | |
1248 COLLISION_ENERGY: 70eV | |
1249 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1250 CHARGE: 1 | |
1251 PARENT_MASS: 254.95344400000002 | |
1252 NUM PEAKS: 9 | |
1253 150.04633 0.19675424064870714 | |
1254 151.05411 0.10741867997880139 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" | |
1255 186.02295 0.6615747380748548 | |
1256 188.01996 0.21788215870051034 | |
1257 255.96072 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" | |
1258 256.96405 0.12984992347004956 | |
1259 257.9577 0.9656694610290221 | |
1260 258.96109 0.11713529679908387 | |
1261 259.95474 0.3100617428074818 | |
1262 | |
1263 SCANNUMBER: -1 | |
1264 IONMODE: positive | |
1265 SPECTRUMTYPE: Centroid | |
1266 FORMULA: C12H5Cl5 | |
1267 INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N | |
1268 SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl | |
1269 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1270 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1271 IONIZATION: EI+ | |
1272 LICENSE: CC BY-NC | |
1273 COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl | |
1274 RETENTION_TIME: None | |
1275 RETENTION_INDEX: 2135.0 | |
1276 PRECURSOR_MZ: 323.88284 | |
1277 ADDUCT: [M]+ | |
1278 COLLISION_ENERGY: 70eV | |
1279 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1280 CHARGE: 1 | |
1281 PARENT_MASS: 322.875564 | |
1282 NUM PEAKS: 14 | |
1283 126.97234 0.1139760053801036 | |
1284 127.97086 0.1285862154467484 | |
1285 184.00738 0.2651781445777974 | |
1286 253.94518 0.8670228279793929 | |
1287 255.94218 0.825204831033351 | |
1288 257.93924 0.26642082185720606 | |
1289 288.91412 0.2570604940561985 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" | |
1290 290.91113 0.35259211821957104 | |
1291 292.9082 0.15617864584076604 | |
1292 323.88284 0.5617695117948425 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" | |
1293 325.87982 1.0 | |
1294 326.88315 0.10120138105975197 | |
1295 327.8768 0.6270619122201133 | |
1296 329.87387 0.20061377955846046 | |
1297 | |
1298 SCANNUMBER: -1 | |
1299 IONMODE: positive | |
1300 SPECTRUMTYPE: Centroid | |
1301 FORMULA: C12H5Cl5 | |
1302 INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N | |
1303 SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl | |
1304 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1305 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1306 IONIZATION: EI+ | |
1307 LICENSE: CC BY-NC | |
1308 COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl | |
1309 RETENTION_TIME: None | |
1310 RETENTION_INDEX: 2262.5 | |
1311 PRECURSOR_MZ: 323.88257 | |
1312 ADDUCT: [M]+ | |
1313 COLLISION_ENERGY: 70eV | |
1314 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1315 CHARGE: 1 | |
1316 PARENT_MASS: 322.875294 | |
1317 NUM PEAKS: 9 | |
1318 184.00722 0.1787996380990768 | |
1319 253.94498 0.47230986265774205 | |
1320 255.94197 0.4243421250101838 | |
1321 257.93903 0.1311869406937006 | |
1322 323.88257 0.6252434469776557 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" | |
1323 325.87955 1.0 | |
1324 326.88287 0.12558926817973268 | |
1325 327.87649 0.5884716975468778 | |
1326 329.87357 0.1991025371655954 | |
1327 | |
1328 SCANNUMBER: -1 | |
1329 IONMODE: positive | |
1330 SPECTRUMTYPE: Centroid | |
1331 FORMULA: C12H4Cl6 | |
1332 INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N | |
1333 SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl | |
1334 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1335 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1336 IONIZATION: EI+ | |
1337 LICENSE: CC BY-NC | |
1338 COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl | |
1339 RETENTION_TIME: None | |
1340 RETENTION_INDEX: 2356.3 | |
1341 PRECURSOR_MZ: 357.84372 | |
1342 ADDUCT: [M]+ | |
1343 COLLISION_ENERGY: 70eV | |
1344 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1345 CHARGE: 1 | |
1346 PARENT_MASS: 356.83644400000003 | |
1347 NUM PEAKS: 17 | |
1348 143.95274 0.14435782636369077 | |
1349 144.95125 0.1882991243292841 | |
1350 217.96837 0.31862367315063145 | |
1351 219.96539 0.2029870242125643 | |
1352 287.9061 0.6930703722038771 | |
1353 289.90311 0.8783236590668821 | |
1354 290.90637 0.11433919108504711 | |
1355 291.90015 0.3660049117831417 | |
1356 322.87479 0.14695576433353946 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" | |
1357 324.87183 0.23626033538665936 | |
1358 326.86887 0.14854607954961016 | |
1359 357.84372 0.5304308720621329 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" | |
1360 359.84067 1.0 | |
1361 360.84402 0.12931632161480763 | |
1362 361.83768 0.7826022174954016 | |
1363 362.8411 0.10219905959239332 | |
1364 363.83466 0.329890068176227 | |
1365 | |
1366 SCANNUMBER: -1 | |
1367 IONMODE: positive | |
1368 SPECTRUMTYPE: Centroid | |
1369 FORMULA: C12H4Cl6 | |
1370 INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N | |
1371 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl | |
1372 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1373 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1374 IONIZATION: EI+ | |
1375 LICENSE: CC BY-NC | |
1376 COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl | |
1377 RETENTION_TIME: None | |
1378 RETENTION_INDEX: 2293.5 | |
1379 PRECURSOR_MZ: 367.8283 | |
1380 ADDUCT: [M]+ | |
1381 COLLISION_ENERGY: 70eV | |
1382 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1383 CHARGE: 1 | |
1384 PARENT_MASS: 366.821024 | |
1385 NUM PEAKS: 20 | |
1386 108.98398 0.11944395091132891 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" | |
1387 143.95279 0.170697498347331 | |
1388 144.95128 0.20731272018913255 | |
1389 145.9498 0.1502604254202101 | |
1390 217.96841 0.365750055622516 | |
1391 219.96542 0.22967257145692577 | |
1392 287.90616 0.7727412056400431 | |
1393 288.90942 0.10509454227071119 | |
1394 289.90314 0.9974253577848313 | |
1395 290.90637 0.12727472080698266 | |
1396 291.90021 0.4722331599831612 | |
1397 293.89728 0.10716337973611718 | |
1398 322.87488 0.22668296126271914 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" | |
1399 324.87186 0.3732330847527079 | |
1400 326.8689 0.23192468311172362 | |
1401 357.84375 0.5179800783357102 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" | |
1402 359.84073 1.0 | |
1403 360.84415 0.1242162827512577 | |
1404 361.83774 0.771675974434451 | |
1405 363.83472 0.3284025373471181 | |
1406 | |
1407 SCANNUMBER: -1 | |
1408 IONMODE: positive | |
1409 SPECTRUMTYPE: Centroid | |
1410 FORMULA: C12H3Cl7 | |
1411 INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N | |
1412 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl | |
1413 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1414 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1415 IONIZATION: EI+ | |
1416 LICENSE: CC BY-NC | |
1417 COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl | |
1418 RETENTION_TIME: None | |
1419 RETENTION_INDEX: 2504.8 | |
1420 PRECURSOR_MZ: 391.80481 | |
1421 ADDUCT: [M]+ | |
1422 COLLISION_ENERGY: 70eV | |
1423 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1424 CHARGE: 1 | |
1425 PARENT_MASS: 390.797534 | |
1426 NUM PEAKS: 23 | |
1427 125.96443 0.10519364740534816 | |
1428 126.96295 0.1039246591209955 | |
1429 160.93321 0.14225803382314006 | |
1430 161.93175 0.23561916699761715 | |
1431 162.93027 0.11483723441223193 | |
1432 251.92937 0.3757637716772571 | |
1433 253.92639 0.3709422367288854 | |
1434 255.92346 0.10128636318506751 | |
1435 321.86694 0.6255620987225311 | |
1436 323.86392 1.0 | |
1437 324.8671 0.12798475972994441 | |
1438 325.86096 0.5885220164813344 | |
1439 327.85797 0.1862573843328038 | |
1440 356.83578 0.16020175569234843 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" | |
1441 358.83282 0.267397136450887 | |
1442 360.82986 0.2275734503243315 | |
1443 391.80481 0.4156872600608949 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" | |
1444 393.80167 0.8739450953137411 | |
1445 394.80502 0.12031911900979614 | |
1446 395.79871 0.784703261517077 | |
1447 396.80212 0.11182765339555202 | |
1448 397.79572 0.4226051595181361 | |
1449 399.79269 0.11401968328038126 | |
1450 | |
1451 SCANNUMBER: -1 | |
1452 IONMODE: positive | |
1453 SPECTRUMTYPE: Centroid | |
1454 FORMULA: C12H6Cl4 | |
1455 INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N | |
1456 SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl | |
1457 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1458 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1459 IONIZATION: EI+ | |
1460 LICENSE: CC BY-NC | |
1461 COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl | |
1462 RETENTION_TIME: None | |
1463 RETENTION_INDEX: 1967.4 | |
1464 PRECURSOR_MZ: 289.92169 | |
1465 ADDUCT: [M]+ | |
1466 COLLISION_ENERGY: 70eV | |
1467 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1468 CHARGE: 1 | |
1469 PARENT_MASS: 288.914414 | |
1470 NUM PEAKS: 14 | |
1471 109.99176 0.11956254866316096 | |
1472 150.04626 0.23743404372439317 | |
1473 184.00725 0.11146855820268203 | |
1474 219.98395 1.0 | |
1475 220.98724 0.1299549538186953 | |
1476 221.98093 0.6463700995601327 | |
1477 223.97798 0.10699687266493904 | |
1478 254.95282 0.4269302843638292 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" | |
1479 256.94983 0.41247469795907615 | |
1480 258.94696 0.12808340158087655 | |
1481 289.92169 0.6797940185442729 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" | |
1482 291.91867 0.872578333324925 | |
1483 292.92203 0.11318539732402363 | |
1484 293.91571 0.41955968983383474 | |
1485 | |
1486 SCANNUMBER: -1 | |
1487 IONMODE: positive | |
1488 SPECTRUMTYPE: Centroid | |
1489 FORMULA: C12H6Cl4 | |
1490 INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N | |
1491 SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl | |
1492 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1493 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1494 IONIZATION: EI+ | |
1495 LICENSE: CC BY-NC | |
1496 COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl | |
1497 RETENTION_TIME: None | |
1498 RETENTION_INDEX: 1958.0 | |
1499 PRECURSOR_MZ: 289.92172 | |
1500 ADDUCT: [M]+ | |
1501 COLLISION_ENERGY: 70eV | |
1502 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1503 CHARGE: 1 | |
1504 PARENT_MASS: 288.914444 | |
1505 NUM PEAKS: 10 | |
1506 149.02322 0.186950241809456 | |
1507 150.04628 0.17970502020472892 | |
1508 219.98398 0.6878177968060808 | |
1509 220.98724 0.10715940930064821 | |
1510 221.98097 0.4227938932709468 | |
1511 289.92172 0.8007852565584458 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" | |
1512 290.92511 0.11325929556235725 | |
1513 291.9187 1.0 | |
1514 292.92203 0.14498303172651028 | |
1515 293.91571 0.4723283060392258 | |
1516 | |
1517 SCANNUMBER: -1 | |
1518 IONMODE: positive | |
1519 SPECTRUMTYPE: Centroid | |
1520 FORMULA: C12H6Cl4 | |
1521 INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N | |
1522 SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl | |
1523 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1524 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1525 IONIZATION: EI+ | |
1526 LICENSE: CC BY-NC | |
1527 COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl | |
1528 RETENTION_TIME: None | |
1529 RETENTION_INDEX: 1964.7 | |
1530 PRECURSOR_MZ: 289.92172 | |
1531 ADDUCT: [M]+ | |
1532 COLLISION_ENERGY: 70eV | |
1533 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1534 CHARGE: 1 | |
1535 PARENT_MASS: 288.914444 | |
1536 NUM PEAKS: 10 | |
1537 150.04626 0.18666041219279686 | |
1538 219.98396 0.7420163556850798 | |
1539 220.98727 0.10269741878905546 | |
1540 221.98094 0.48662445791189646 | |
1541 254.9529 0.1141148796956125 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" | |
1542 256.94998 0.11130339958627042 | |
1543 289.92172 0.7911178382696651 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" | |
1544 291.9187 1.0 | |
1545 292.92203 0.13254535673106965 | |
1546 293.91568 0.4014158193858514 | |
1547 | |
1548 SCANNUMBER: -1 | |
1549 IONMODE: positive | |
1550 SPECTRUMTYPE: Centroid | |
1551 FORMULA: C12H5Cl5 | |
1552 INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N | |
1553 SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 | |
1554 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1555 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1556 IONIZATION: EI+ | |
1557 LICENSE: CC BY-NC | |
1558 COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl | |
1559 RETENTION_TIME: None | |
1560 RETENTION_INDEX: 2134.2 | |
1561 PRECURSOR_MZ: 323.88272 | |
1562 ADDUCT: [M]+ | |
1563 COLLISION_ENERGY: 70eV | |
1564 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1565 CHARGE: 1 | |
1566 PARENT_MASS: 322.875444 | |
1567 NUM PEAKS: 19 | |
1568 108.98399 0.10010905345871565 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" | |
1569 126.97229 0.144272806202161 | |
1570 127.9708 0.14053400754928005 | |
1571 184.00729 0.3294525483551339 | |
1572 186.00435 0.10871169991761895 | |
1573 217.96838 0.10513255513723739 | |
1574 253.94508 1.0 | |
1575 254.94836 0.13549704571376575 | |
1576 255.94206 0.9678750919777395 | |
1577 256.9454 0.12237433538074367 | |
1578 257.93912 0.3051480788358078 | |
1579 288.914 0.4082757165290239 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" | |
1580 290.91101 0.5182461418930295 | |
1581 292.90805 0.24761612065216854 | |
1582 323.88272 0.611410470123654 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" | |
1583 325.87967 0.971118588277785 | |
1584 326.883 0.12489663961157653 | |
1585 327.87665 0.6057319947617469 | |
1586 329.87372 0.19973815019105043 | |
1587 | |
1588 SCANNUMBER: -1 | |
1589 IONMODE: positive | |
1590 SPECTRUMTYPE: Centroid | |
1591 FORMULA: C12H5Cl5 | |
1592 INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N | |
1593 SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 | |
1594 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1595 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1596 IONIZATION: EI+ | |
1597 LICENSE: CC BY-NC | |
1598 COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl | |
1599 RETENTION_TIME: None | |
1600 RETENTION_INDEX: 2258.7 | |
1601 PRECURSOR_MZ: 323.88266 | |
1602 ADDUCT: [M]+ | |
1603 COLLISION_ENERGY: 70eV | |
1604 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1605 CHARGE: 1 | |
1606 PARENT_MASS: 322.875384 | |
1607 NUM PEAKS: 8 | |
1608 184.00726 0.2184289123482352 | |
1609 253.94501 0.5555143003416603 | |
1610 255.94203 0.5326602426570348 | |
1611 257.93909 0.16377894634762327 | |
1612 323.88266 0.6293139761323833 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" | |
1613 325.87961 1.0 | |
1614 327.87656 0.6337241179947721 | |
1615 329.87363 0.20111698346967805 | |
1616 | |
1617 SCANNUMBER: -1 | |
1618 IONMODE: positive | |
1619 SPECTRUMTYPE: Centroid | |
1620 FORMULA: C12H5Cl5 | |
1621 INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N | |
1622 SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 | |
1623 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1624 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1625 IONIZATION: EI+ | |
1626 LICENSE: CC BY-NC | |
1627 COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl | |
1628 RETENTION_TIME: None | |
1629 RETENTION_INDEX: 2316.2 | |
1630 PRECURSOR_MZ: 323.88278 | |
1631 ADDUCT: [M]+ | |
1632 COLLISION_ENERGY: 70eV | |
1633 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1634 CHARGE: 1 | |
1635 PARENT_MASS: 322.87550400000003 | |
1636 NUM PEAKS: 9 | |
1637 184.00734 0.17586729353059583 | |
1638 253.9451 0.46088696200599566 | |
1639 255.94211 0.44144316841605397 | |
1640 257.93915 0.13953787833547612 | |
1641 323.88278 0.627164070596918 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" | |
1642 325.87973 1.0 | |
1643 326.88306 0.127401931547596 | |
1644 327.87665 0.6277911537364534 | |
1645 329.87369 0.20088246943049248 | |
1646 | |
1647 SCANNUMBER: -1 | |
1648 IONMODE: positive | |
1649 SPECTRUMTYPE: Centroid | |
1650 FORMULA: C12H4Cl6 | |
1651 INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N | |
1652 SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 | |
1653 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1654 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1655 IONIZATION: EI+ | |
1656 LICENSE: CC BY-NC | |
1657 COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl | |
1658 RETENTION_TIME: None | |
1659 RETENTION_INDEX: 2305.4 | |
1660 PRECURSOR_MZ: 357.84381 | |
1661 ADDUCT: [M]+ | |
1662 COLLISION_ENERGY: 70eV | |
1663 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1664 CHARGE: 1 | |
1665 PARENT_MASS: 356.83653400000003 | |
1666 NUM PEAKS: 13 | |
1667 143.95281 0.12186479809128566 | |
1668 144.95129 0.15084134008401126 | |
1669 145.94981 0.11475556872011321 | |
1670 217.96841 0.2681144200349916 | |
1671 219.96544 0.16696852719929164 | |
1672 287.90616 0.5579816661635268 | |
1673 289.90314 0.7099100408384966 | |
1674 291.90018 0.3437775651435183 | |
1675 357.84381 0.523764169746294 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" | |
1676 359.84076 1.0 | |
1677 360.84412 0.1268884227519468 | |
1678 361.83771 0.785287662262603 | |
1679 363.83475 0.3267529677769785 | |
1680 | |
1681 SCANNUMBER: -1 | |
1682 IONMODE: positive | |
1683 SPECTRUMTYPE: Centroid | |
1684 FORMULA: C12H4Cl6 | |
1685 INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N | |
1686 SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl | |
1687 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1688 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1689 IONIZATION: EI+ | |
1690 LICENSE: CC BY-NC | |
1691 COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl | |
1692 RETENTION_TIME: None | |
1693 RETENTION_INDEX: 2357.8 | |
1694 PRECURSOR_MZ: 357.84369 | |
1695 ADDUCT: [M]+ | |
1696 COLLISION_ENERGY: 70eV | |
1697 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1698 CHARGE: 1 | |
1699 PARENT_MASS: 356.836414 | |
1700 NUM PEAKS: 15 | |
1701 143.95274 0.15132014320375844 | |
1702 144.95126 0.12949638913900952 | |
1703 217.96834 0.35604153693235996 | |
1704 219.96535 0.22503870916652924 | |
1705 287.90607 0.6502192352411409 | |
1706 288.90939 0.1014972467115987 | |
1707 289.90305 0.8121455160810562 | |
1708 290.9064 0.11906080693812211 | |
1709 291.90012 0.3805620953764327 | |
1710 357.84369 0.5513754220069388 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" | |
1711 359.84064 1.0 | |
1712 360.84399 0.14428620619443422 | |
1713 361.83758 0.783697090151979 | |
1714 362.841 0.10949574069734469 | |
1715 363.8346 0.31273539429709135 | |
1716 | |
1717 SCANNUMBER: -1 | |
1718 IONMODE: positive | |
1719 SPECTRUMTYPE: Centroid | |
1720 FORMULA: C12H4Cl6 | |
1721 INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N | |
1722 SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 | |
1723 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1724 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1725 IONIZATION: EI+ | |
1726 LICENSE: CC BY-NC | |
1727 COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl | |
1728 RETENTION_TIME: None | |
1729 RETENTION_INDEX: 2356.1 | |
1730 PRECURSOR_MZ: 357.84381 | |
1731 ADDUCT: [M]+ | |
1732 COLLISION_ENERGY: 70eV | |
1733 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1734 CHARGE: 1 | |
1735 PARENT_MASS: 356.83653400000003 | |
1736 NUM PEAKS: 14 | |
1737 143.95281 0.11765425970710866 | |
1738 144.95131 0.15066335395025868 | |
1739 145.9498 0.10964891075316306 | |
1740 217.9684 0.2721105823389672 | |
1741 219.96542 0.17258976047659536 | |
1742 287.90616 0.548282176898278 | |
1743 289.90314 0.7180832290813438 | |
1744 291.90018 0.3425441019963851 | |
1745 357.84381 0.5181126563536642 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" | |
1746 359.84076 1.0 | |
1747 360.84412 0.12112084102657891 | |
1748 361.83771 0.7953391578255142 | |
1749 362.8411 0.10102257339307637 | |
1750 363.83472 0.3337230947178776 | |
1751 | |
1752 SCANNUMBER: -1 | |
1753 IONMODE: positive | |
1754 SPECTRUMTYPE: Centroid | |
1755 FORMULA: C12H4Cl6 | |
1756 INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N | |
1757 SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl | |
1758 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1759 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1760 IONIZATION: EI+ | |
1761 LICENSE: CC BY-NC | |
1762 COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl | |
1763 RETENTION_TIME: None | |
1764 RETENTION_INDEX: 2360.8 | |
1765 PRECURSOR_MZ: 357.84372 | |
1766 ADDUCT: [M]+ | |
1767 COLLISION_ENERGY: 70eV | |
1768 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1769 CHARGE: 1 | |
1770 PARENT_MASS: 356.83644400000003 | |
1771 NUM PEAKS: 11 | |
1772 143.95276 0.10194138585975374 | |
1773 144.95126 0.11834447359393176 | |
1774 217.96837 0.2343739216884521 | |
1775 219.96538 0.18259496392875968 | |
1776 287.9061 0.5451058033039716 | |
1777 289.90308 0.6357453589470978 | |
1778 291.90015 0.27893575588576824 | |
1779 357.84372 0.4677077884474014 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" | |
1780 359.8407 1.0 | |
1781 361.83765 0.7728497029986188 | |
1782 363.83469 0.3310555226054107 | |
1783 | |
1784 SCANNUMBER: -1 | |
1785 IONMODE: positive | |
1786 SPECTRUMTYPE: Centroid | |
1787 FORMULA: C12H3Cl7 | |
1788 INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N | |
1789 SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl | |
1790 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1791 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1792 IONIZATION: EI+ | |
1793 LICENSE: CC BY-NC | |
1794 COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl | |
1795 RETENTION_TIME: None | |
1796 RETENTION_INDEX: 2504.6 | |
1797 PRECURSOR_MZ: 391.8049 | |
1798 ADDUCT: [M]+ | |
1799 COLLISION_ENERGY: 70eV | |
1800 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1801 CHARGE: 1 | |
1802 PARENT_MASS: 390.797624 | |
1803 NUM PEAKS: 14 | |
1804 160.93323 0.11466256087968972 | |
1805 161.93172 0.1511312870266689 | |
1806 162.93024 0.11911991420769333 | |
1807 251.92937 0.3115512336518687 | |
1808 253.92639 0.30397417964981344 | |
1809 321.86694 0.4805559537785768 | |
1810 323.86392 0.8262286041228353 | |
1811 325.86093 0.5315069749300312 | |
1812 327.858 0.16546971051123657 | |
1813 391.8049 0.3772814681212785 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" | |
1814 393.8017 1.0 | |
1815 395.79868 0.9570116096002315 | |
1816 397.79565 0.5034961290569777 | |
1817 399.79269 0.15857337571287303 | |
1818 | |
1819 SCANNUMBER: -1 | |
1820 IONMODE: positive | |
1821 SPECTRUMTYPE: Centroid | |
1822 FORMULA: C19H24O3 | |
1823 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N | |
1824 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C | |
1825 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1826 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1827 IONIZATION: EI+ | |
1828 LICENSE: CC BY-NC | |
1829 COMPOUND_NAME: cis-Prallethrin | |
1830 RETENTION_TIME: None | |
1831 RETENTION_INDEX: 2097.0 | |
1832 PRECURSOR_MZ: 286.00912 | |
1833 ADDUCT: [M]+ | |
1834 COLLISION_ENERGY: 70eV | |
1835 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1836 CHARGE: 1 | |
1837 PARENT_MASS: 285.001844 | |
1838 NUM PEAKS: 10 | |
1839 77.03854 0.2490465293668955 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" | |
1840 79.05421 0.4322654462242563 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" | |
1841 81.06987 0.8927383676582761 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
1842 91.05422 0.17621662852784134 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" | |
1843 93.06988 0.1086651411136537 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" | |
1844 95.08552 0.21961098398169338 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" | |
1845 103.05421 0.19533943554538521 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" | |
1846 105.06987 0.26085430968726164 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" | |
1847 123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
1848 124.12013 0.10585812356979404 | |
1849 | |
1850 SCANNUMBER: -1 | |
1851 IONMODE: positive | |
1852 SPECTRUMTYPE: Centroid | |
1853 FORMULA: C19H24O3 | |
1854 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N | |
1855 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C | |
1856 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1857 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1858 IONIZATION: EI+ | |
1859 LICENSE: CC BY-NC | |
1860 COMPOUND_NAME: trans-Prallethrin | |
1861 RETENTION_TIME: None | |
1862 RETENTION_INDEX: 2102.2 | |
1863 PRECURSOR_MZ: 299.06155 | |
1864 ADDUCT: [M]+ | |
1865 COLLISION_ENERGY: 70eV | |
1866 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1867 CHARGE: 1 | |
1868 PARENT_MASS: 298.054274 | |
1869 NUM PEAKS: 9 | |
1870 77.03857 0.25578856152512996 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" | |
1871 79.05423 0.49189774696707106 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" | |
1872 81.06989 0.8716031195840555 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
1873 91.05425 0.18207105719237435 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" | |
1874 95.08554 0.2644887348353553 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" | |
1875 103.05423 0.19050259965337954 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" | |
1876 105.0699 0.22903812824956674 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" | |
1877 123.11678 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
1878 124.12021 0.12684575389948008 | |
1879 | |
1880 SCANNUMBER: -1 | |
1881 IONMODE: positive | |
1882 SPECTRUMTYPE: Centroid | |
1883 FORMULA: C22H26O3 | |
1884 INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N | |
1885 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C | |
1886 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1887 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1888 IONIZATION: EI+ | |
1889 LICENSE: CC BY-NC | |
1890 COMPOUND_NAME: cis-Resmethrin | |
1891 RETENTION_TIME: None | |
1892 RETENTION_INDEX: 2394.5 | |
1893 PRECURSOR_MZ: 338.18805 | |
1894 ADDUCT: [M]+ | |
1895 COLLISION_ENERGY: 70eV | |
1896 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1897 CHARGE: 1 | |
1898 PARENT_MASS: 337.180774 | |
1899 NUM PEAKS: 15 | |
1900 71.08552 0.11941837275072957 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" | |
1901 79.05422 0.13118162048878323 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
1902 81.06989 0.5417009385809738 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
1903 83.0855 0.13361539588286328 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" | |
1904 85.10119 0.1362745208504693 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" | |
1905 91.05424 0.20537233383285822 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" | |
1906 95.08553 0.15193631621052156 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
1907 115.05422 0.270211039875607 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" | |
1908 123.11678 0.47303128978828407 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
1909 128.06203 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" | |
1910 129.06982 0.1748938040134759 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" | |
1911 141.06978 0.21640882919629076 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" | |
1912 143.08548 0.7566393618100078 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" | |
1913 171.08034 0.22246509898480016 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" | |
1914 172.08814 0.12959853973476354 | |
1915 | |
1916 SCANNUMBER: -1 | |
1917 IONMODE: positive | |
1918 SPECTRUMTYPE: Centroid | |
1919 FORMULA: C22H26O3 | |
1920 INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N | |
1921 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C | |
1922 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1923 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1924 IONIZATION: EI+ | |
1925 LICENSE: CC BY-NC | |
1926 COMPOUND_NAME: trans-Resmethrin | |
1927 RETENTION_TIME: None | |
1928 RETENTION_INDEX: 2407.6 | |
1929 PRECURSOR_MZ: 326.96612 | |
1930 ADDUCT: [M]+ | |
1931 COLLISION_ENERGY: 70eV | |
1932 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1933 CHARGE: 1 | |
1934 PARENT_MASS: 325.958844 | |
1935 NUM PEAKS: 12 | |
1936 79.05426 0.14477662959164891 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
1937 81.06992 0.5882551953231137 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
1938 91.05428 0.2173998404810111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" | |
1939 95.08557 0.12247026548517438 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
1940 115.05426 0.2763622658708247 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" | |
1941 123.11682 0.5740352168844715 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
1942 128.06206 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" | |
1943 129.06545 0.1784929837939225 | |
1944 141.06987 0.21189205297432795 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" | |
1945 143.08553 0.6698412698412698 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" | |
1946 171.08035 0.19726012989403383 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" | |
1947 172.08826 0.1101943151639452 | |
1948 | |
1949 SCANNUMBER: -1 | |
1950 IONMODE: positive | |
1951 SPECTRUMTYPE: Centroid | |
1952 FORMULA: C19H25NO4 | |
1953 INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N | |
1954 SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C | |
1955 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1956 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1957 IONIZATION: EI+ | |
1958 LICENSE: CC BY-NC | |
1959 COMPOUND_NAME: cis-Tetramethrin | |
1960 RETENTION_TIME: None | |
1961 RETENTION_INDEX: 2448.8 | |
1962 PRECURSOR_MZ: 327.03519 | |
1963 ADDUCT: [M]+ | |
1964 COLLISION_ENERGY: 70eV | |
1965 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1966 CHARGE: 1 | |
1967 PARENT_MASS: 326.027914 | |
1968 NUM PEAKS: 3 | |
1969 135.04404 0.11607213506261824 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" | |
1970 164.07051 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" | |
1971 165.07387 0.10446204421042031 | |
1972 | |
1973 SCANNUMBER: -1 | |
1974 IONMODE: positive | |
1975 SPECTRUMTYPE: Centroid | |
1976 FORMULA: C19H25NO4 | |
1977 INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N | |
1978 SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C | |
1979 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
1980 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
1981 IONIZATION: EI+ | |
1982 LICENSE: CC BY-NC | |
1983 COMPOUND_NAME: trans-Tetramethrin | |
1984 RETENTION_TIME: None | |
1985 RETENTION_INDEX: 2468.0 | |
1986 PRECURSOR_MZ: 327.03525 | |
1987 ADDUCT: [M]+ | |
1988 COLLISION_ENERGY: 70eV | |
1989 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
1990 CHARGE: 1 | |
1991 PARENT_MASS: 326.02797400000003 | |
1992 NUM PEAKS: 7 | |
1993 79.05426 0.15483202084206685 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" | |
1994 81.06992 0.19882971728029697 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
1995 107.04917 0.18171135304251004 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" | |
1996 123.11681 0.17848686661427257 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
1997 135.04407 0.1242956593195492 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" | |
1998 164.07054 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" | |
1999 165.07394 0.1358851419432427 | |
2000 | |
2001 SCANNUMBER: -1 | |
2002 IONMODE: positive | |
2003 SPECTRUMTYPE: Centroid | |
2004 FORMULA: C23H22ClF3O2 | |
2005 INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N | |
2006 SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 | |
2007 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2008 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2009 IONIZATION: EI+ | |
2010 LICENSE: CC BY-NC | |
2011 COMPOUND_NAME: Bifenthrin | |
2012 RETENTION_TIME: None | |
2013 RETENTION_INDEX: 2464.2 | |
2014 PRECURSOR_MZ: 355.06982 | |
2015 ADDUCT: [M]+ | |
2016 COLLISION_ENERGY: 70eV | |
2017 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2018 CHARGE: 1 | |
2019 PARENT_MASS: 354.062544 | |
2020 NUM PEAKS: 6 | |
2021 165.06984 0.621564578609167 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" | |
2022 166.07752 0.7657504519268457 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" | |
2023 167.08099 0.1262454620172233 | |
2024 179.08542 0.10610962100334094 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" | |
2025 181.10103 1.0 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" | |
2026 182.10442 0.13922533078281138 | |
2027 | |
2028 SCANNUMBER: -1 | |
2029 IONMODE: positive | |
2030 SPECTRUMTYPE: Centroid | |
2031 FORMULA: C22H23NO3 | |
2032 INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N | |
2033 SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C | |
2034 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2035 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2036 IONIZATION: EI+ | |
2037 LICENSE: CC BY-NC | |
2038 COMPOUND_NAME: Fenpropathrin | |
2039 RETENTION_TIME: None | |
2040 RETENTION_INDEX: 2481.2 | |
2041 PRECURSOR_MZ: 349.16678 | |
2042 ADDUCT: [M]+ | |
2043 COLLISION_ENERGY: 70eV | |
2044 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2045 CHARGE: 1 | |
2046 PARENT_MASS: 348.159504 | |
2047 NUM PEAKS: 11 | |
2048 97.1012 0.3281252992326541 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" | |
2049 125.09609 0.17618566686926293 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" | |
2050 141.06982 0.11818114927513881 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" | |
2051 152.06195 0.18774978052072278 | |
2052 153.06973 0.1101055214031353 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2053 180.08066 0.17173207703495844 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2054 181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2055 182.06801 0.1425798869291145 | |
2056 209.08347 0.16276643675519417 | |
2057 210.06744 0.129631365529003 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" | |
2058 265.0733 0.25570973701796457 | |
2059 | |
2060 SCANNUMBER: -1 | |
2061 IONMODE: positive | |
2062 SPECTRUMTYPE: Centroid | |
2063 FORMULA: C23H26O3 | |
2064 INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N | |
2065 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C | |
2066 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2067 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2068 IONIZATION: EI+ | |
2069 LICENSE: CC BY-NC | |
2070 COMPOUND_NAME: cis-Phenothrin | |
2071 RETENTION_TIME: None | |
2072 RETENTION_INDEX: 2517.1 | |
2073 PRECURSOR_MZ: 344.97644 | |
2074 ADDUCT: [M]+ | |
2075 COLLISION_ENERGY: 70eV | |
2076 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2077 CHARGE: 1 | |
2078 PARENT_MASS: 343.96916400000003 | |
2079 NUM PEAKS: 16 | |
2080 79.05424 0.18103173233329672 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2081 81.06992 0.7301574848451564 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2082 89.03856 0.10629573258435193 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" | |
2083 91.05427 0.11011386400129712 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" | |
2084 95.08556 0.14984335200556506 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
2085 115.05421 0.12745759520484537 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
2086 123.1168 0.8356111363909766 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2087 124.12017 0.10623296878023777 | |
2088 153.06979 0.2483772941477983 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2089 154.07768 0.10013441914714451 | |
2090 155.08546 0.15347842232717726 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
2091 165.06982 0.2071205535767523 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
2092 168.05693 0.23700135465210545 | |
2093 181.06467 0.11844575899745284 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" | |
2094 183.08037 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" | |
2095 184.08824 0.26381718995988346 | |
2096 | |
2097 SCANNUMBER: -1 | |
2098 IONMODE: positive | |
2099 SPECTRUMTYPE: Centroid | |
2100 FORMULA: C23H26O3 | |
2101 INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N | |
2102 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C | |
2103 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2104 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2105 IONIZATION: EI+ | |
2106 LICENSE: CC BY-NC | |
2107 COMPOUND_NAME: trans-Phenothrin | |
2108 RETENTION_TIME: None | |
2109 RETENTION_INDEX: 2532.4 | |
2110 PRECURSOR_MZ: 344.97592 | |
2111 ADDUCT: [M]+ | |
2112 COLLISION_ENERGY: 70eV | |
2113 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2114 CHARGE: 1 | |
2115 PARENT_MASS: 343.968644 | |
2116 NUM PEAKS: 15 | |
2117 79.05424 0.2212694825617967 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2118 81.0699 0.7819770286326678 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2119 91.05425 0.11592502853947767 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" | |
2120 95.08554 0.1661335414579596 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
2121 115.05424 0.10376954080562868 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
2122 123.1168 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2123 124.12022 0.1092339771218228 | |
2124 153.06978 0.24717983365561588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2125 154.07761 0.10073270740628568 | |
2126 155.08539 0.15112876546373738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
2127 165.06981 0.20661999394264147 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
2128 168.0569 0.24452042028749155 | |
2129 181.06467 0.14259837383221116 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" | |
2130 183.08034 0.9423153088087971 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" | |
2131 184.08366 0.260331290916292 | |
2132 | |
2133 SCANNUMBER: -1 | |
2134 IONMODE: positive | |
2135 SPECTRUMTYPE: Centroid | |
2136 FORMULA: C24H25NO3 | |
2137 INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N | |
2138 SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C | |
2139 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2140 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2141 IONIZATION: EI+ | |
2142 LICENSE: CC BY-NC | |
2143 COMPOUND_NAME: cis-Cyphenothrin | |
2144 RETENTION_TIME: None | |
2145 RETENTION_INDEX: 2652.8 | |
2146 PRECURSOR_MZ: 375.18237 | |
2147 ADDUCT: [M]+ | |
2148 COLLISION_ENERGY: 70eV | |
2149 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2150 CHARGE: 1 | |
2151 PARENT_MASS: 374.175094 | |
2152 NUM PEAKS: 14 | |
2153 77.03858 0.11206461383139828 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2154 79.05424 0.25956270432987727 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2155 81.0699 0.9871316776391426 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2156 91.05426 0.1196312613810255 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2157 93.06992 0.10701137243604822 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" | |
2158 95.08556 0.229211541053622 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
2159 121.10117 0.26194132214149607 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" | |
2160 123.11679 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2161 124.12021 0.10449796628177106 | |
2162 152.06197 0.2242058720145043 | |
2163 153.06972 0.1266376122905825 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2164 180.08072 0.11234476215143338 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2165 181.06468 0.6705297181866475 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2166 209.08353 0.10903319757592415 | |
2167 | |
2168 SCANNUMBER: -1 | |
2169 IONMODE: positive | |
2170 SPECTRUMTYPE: Centroid | |
2171 FORMULA: C24H25NO3 | |
2172 INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N | |
2173 SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C | |
2174 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2175 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2176 IONIZATION: EI+ | |
2177 LICENSE: CC BY-NC | |
2178 COMPOUND_NAME: trans-Cyphenothrin | |
2179 RETENTION_TIME: None | |
2180 RETENTION_INDEX: 2656.7 | |
2181 PRECURSOR_MZ: 365.31995 | |
2182 ADDUCT: [M]+ | |
2183 COLLISION_ENERGY: 70eV | |
2184 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2185 CHARGE: 1 | |
2186 PARENT_MASS: 364.312674 | |
2187 NUM PEAKS: 14 | |
2188 77.03859 0.11065027172558209 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2189 79.05425 0.24311649299496435 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2190 81.06992 0.9506375579598145 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2191 91.05428 0.11884878097422347 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2192 93.06995 0.10080333549384254 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" | |
2193 95.08556 0.22104190556912798 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
2194 121.10118 0.2527234880590318 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" | |
2195 123.11681 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2196 124.12022 0.101638455402104 | |
2197 152.06198 0.22234132721743033 | |
2198 153.06979 0.10410018946003889 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2199 180.08069 0.10850638181183626 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2200 181.06468 0.646750511043526 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2201 209.08356 0.10535286932243107 | |
2202 | |
2203 SCANNUMBER: -1 | |
2204 IONMODE: positive | |
2205 SPECTRUMTYPE: Centroid | |
2206 FORMULA: C26H23F2NO4 | |
2207 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N | |
2208 SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 | |
2209 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2210 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2211 IONIZATION: EI+ | |
2212 LICENSE: CC BY-NC | |
2213 COMPOUND_NAME: Flucythrinate_isomer1 | |
2214 RETENTION_TIME: None | |
2215 RETENTION_INDEX: 2833.7 | |
2216 PRECURSOR_MZ: 451.1593 | |
2217 ADDUCT: [M]+ | |
2218 COLLISION_ENERGY: 70eV | |
2219 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2220 CHARGE: 1 | |
2221 PARENT_MASS: 450.152024 | |
2222 NUM PEAKS: 8 | |
2223 107.0492 0.28126786850934826 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" | |
2224 152.06204 0.11462277891057385 | |
2225 157.04596 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" | |
2226 181.06477 0.45840211023723987 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2227 184.03307 0.19032996731074214 | |
2228 199.0929 0.4239705041481913 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" | |
2229 225.04298 0.32955195218521754 | |
2230 225.07846 0.32934562147349794 | |
2231 | |
2232 SCANNUMBER: -1 | |
2233 IONMODE: positive | |
2234 SPECTRUMTYPE: Centroid | |
2235 FORMULA: C26H23F2NO4 | |
2236 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N | |
2237 SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 | |
2238 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2239 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2240 IONIZATION: EI+ | |
2241 LICENSE: CC BY-NC | |
2242 COMPOUND_NAME: Flucythrinate_isomer2 | |
2243 RETENTION_TIME: None | |
2244 RETENTION_INDEX: 2862.3 | |
2245 PRECURSOR_MZ: 451.15881 | |
2246 ADDUCT: [M]+ | |
2247 COLLISION_ENERGY: 70eV | |
2248 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2249 CHARGE: 1 | |
2250 PARENT_MASS: 450.151534 | |
2251 NUM PEAKS: 7 | |
2252 107.04916 0.2662992801291935 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" | |
2253 157.04588 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" | |
2254 181.06467 0.33440143061777505 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2255 184.03294 0.1652637245330876 | |
2256 199.0928 0.3905677764294773 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" | |
2257 225.04286 0.23083127286661861 | |
2258 225.07837 0.2601808344662099 | |
2259 | |
2260 SCANNUMBER: -1 | |
2261 IONMODE: positive | |
2262 SPECTRUMTYPE: Centroid | |
2263 FORMULA: C25H22ClNO3 | |
2264 INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N | |
2265 SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 | |
2266 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2267 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2268 IONIZATION: EI+ | |
2269 LICENSE: CC BY-NC | |
2270 COMPOUND_NAME: cis-Fenvalerate | |
2271 RETENTION_TIME: None | |
2272 RETENTION_INDEX: 2945.0 | |
2273 PRECURSOR_MZ: 419.1279 | |
2274 ADDUCT: [M]+ | |
2275 COLLISION_ENERGY: 70eV | |
2276 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2277 CHARGE: 1 | |
2278 PARENT_MASS: 418.120624 | |
2279 NUM PEAKS: 13 | |
2280 115.05422 0.13834418866958106 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
2281 125.01525 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" | |
2282 126.01859 0.1006623852114002 | |
2283 127.01228 0.32405119542549976 | |
2284 141.06985 0.11812908078993653 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" | |
2285 152.00226 0.2683253513372186 | |
2286 152.06195 0.11785334721816951 | |
2287 167.06209 0.18376884067864369 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" | |
2288 169.06471 0.14544544356965217 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" | |
2289 181.06465 0.42773326480149415 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2290 209.08351 0.10335101062154273 | |
2291 225.04283 0.5379544138341512 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" | |
2292 225.07832 0.5269313173550636 | |
2293 | |
2294 SCANNUMBER: -1 | |
2295 IONMODE: positive | |
2296 SPECTRUMTYPE: Centroid | |
2297 FORMULA: C25H22ClNO3 | |
2298 INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N | |
2299 SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 | |
2300 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2301 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2302 IONIZATION: EI+ | |
2303 LICENSE: CC BY-NC | |
2304 COMPOUND_NAME: trans-Fenvalerate | |
2305 RETENTION_TIME: None | |
2306 RETENTION_INDEX: 2965.3 | |
2307 PRECURSOR_MZ: 419.12869 | |
2308 ADDUCT: [M]+ | |
2309 COLLISION_ENERGY: 70eV | |
2310 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2311 CHARGE: 1 | |
2312 PARENT_MASS: 418.121414 | |
2313 NUM PEAKS: 8 | |
2314 125.01526 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" | |
2315 127.01229 0.2448858925616286 | |
2316 141.06985 0.12025130391985228 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" | |
2317 167.06207 0.1791068933510823 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" | |
2318 169.03462 0.11994080748890966 | |
2319 181.06467 0.3667458322460453 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2320 225.04283 0.49084531001747367 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" | |
2321 225.07834 0.28912502766391074 | |
2322 | |
2323 SCANNUMBER: -1 | |
2324 IONMODE: positive | |
2325 SPECTRUMTYPE: Centroid | |
2326 FORMULA: C22H19Br2NO3 | |
2327 INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N | |
2328 SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 | |
2329 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2330 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2331 IONIZATION: EI+ | |
2332 LICENSE: CC BY-NC | |
2333 COMPOUND_NAME: Deltamethrin | |
2334 RETENTION_TIME: None | |
2335 RETENTION_INDEX: 3045.5 | |
2336 PRECURSOR_MZ: 489.12466 | |
2337 ADDUCT: [M]+ | |
2338 COLLISION_ENERGY: 70eV | |
2339 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2340 CHARGE: 1 | |
2341 PARENT_MASS: 488.117384 | |
2342 NUM PEAKS: 15 | |
2343 77.03859 0.17871327345759805 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2344 91.05428 0.34011824705510674 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2345 92.0621 0.11608069684524078 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" | |
2346 93.06994 0.2044274946969355 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" | |
2347 147.06555 0.10369183553730198 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" | |
2348 171.98817 0.5830888658211851 | |
2349 180.08067 0.19115855034526336 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2350 181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2351 182.06799 0.10088233966692242 | |
2352 191.00095 0.10227016292819426 | |
2353 207.03229 0.4587263618720946 | |
2354 229.00143 0.11325991785891591 | |
2355 252.90463 0.28197635058897863 | |
2356 254.90257 0.10021663582614974 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" | |
2357 266.99918 0.15253644446450332 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" | |
2358 | |
2359 SCANNUMBER: -1 | |
2360 IONMODE: positive | |
2361 SPECTRUMTYPE: Centroid | |
2362 FORMULA: C9H11Cl3NO4P | |
2363 INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N | |
2364 SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl | |
2365 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2366 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2367 IONIZATION: EI+ | |
2368 LICENSE: CC BY-NC | |
2369 COMPOUND_NAME: Chlorpyrifos oxon | |
2370 RETENTION_TIME: None | |
2371 RETENTION_INDEX: 1968.1 | |
2372 PRECURSOR_MZ: 307.92197 | |
2373 ADDUCT: [M]+ | |
2374 COLLISION_ENERGY: 70eV | |
2375 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2376 CHARGE: 1 | |
2377 PARENT_MASS: 306.914694 | |
2378 NUM PEAKS: 19 | |
2379 97.97922 0.13879261662477438 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" | |
2380 98.98415 0.24827355840742915 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" | |
2381 106.94496 0.15296032598465303 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" | |
2382 108.94201 0.11051071667164945 | |
2383 109.0049 0.43091834512591676 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" | |
2384 168.92459 0.2433996596944632 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" | |
2385 170.9216 0.24906342158393405 | |
2386 196.91951 0.5189364160142913 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" | |
2387 198.91653 0.4678573669505007 | |
2388 200.91356 0.15024009625996096 | |
2389 241.91696 1.0 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" | |
2390 243.91408 0.6419760605020429 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" | |
2391 245.9111 0.10030524151727549 | |
2392 269.94836 0.7031406288639627 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" | |
2393 271.94546 0.4550128629587389 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" | |
2394 277.89368 0.13607976879892814 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" | |
2395 279.89072 0.13491527425599686 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" | |
2396 297.97955 0.3228122820032997 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" | |
2397 299.97653 0.20004023134870982 | |
2398 | |
2399 SCANNUMBER: -1 | |
2400 IONMODE: positive | |
2401 SPECTRUMTYPE: Centroid | |
2402 FORMULA: C23H19ClF3NO3 | |
2403 INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N | |
2404 SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 | |
2405 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2406 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2407 IONIZATION: EI+ | |
2408 LICENSE: CC BY-NC | |
2409 COMPOUND_NAME: lambda-Cyhalothrin | |
2410 RETENTION_TIME: None | |
2411 RETENTION_INDEX: 2585.3 | |
2412 PRECURSOR_MZ: 449.1003 | |
2413 ADDUCT: [M]+ | |
2414 COLLISION_ENERGY: 70eV | |
2415 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2416 CHARGE: 1 | |
2417 PARENT_MASS: 448.093024 | |
2418 NUM PEAKS: 8 | |
2419 141.05103 0.4631929584399054 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" | |
2420 152.062 0.12213888588685952 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" | |
2421 161.05722 0.14425399570109393 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" | |
2422 180.08073 0.15807774055261356 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2423 181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2424 182.06804 0.1305368829328626 | |
2425 197.03386 0.2771608007012741 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" | |
2426 209.08357 0.1316406690923064 | |
2427 | |
2428 SCANNUMBER: -1 | |
2429 IONMODE: positive | |
2430 SPECTRUMTYPE: Centroid | |
2431 FORMULA: C17H14ClF7O2 | |
2432 INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N | |
2433 SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F | |
2434 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2435 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2436 IONIZATION: EI+ | |
2437 LICENSE: CC BY-NC | |
2438 COMPOUND_NAME: Tefluthrin | |
2439 RETENTION_TIME: None | |
2440 RETENTION_INDEX: 1811.8 | |
2441 PRECURSOR_MZ: 383.08758 | |
2442 ADDUCT: [M]+ | |
2443 COLLISION_ENERGY: 70eV | |
2444 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2445 CHARGE: 1 | |
2446 PARENT_MASS: 382.080304 | |
2447 NUM PEAKS: 5 | |
2448 127.03537 0.168334265377461 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" | |
2449 141.051 0.2939479080255476 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" | |
2450 161.05719 0.1010266564620506 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" | |
2451 177.03206 1.0 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" | |
2452 197.03381 0.1809211974993059 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" | |
2453 | |
2454 SCANNUMBER: -1 | |
2455 IONMODE: positive | |
2456 SPECTRUMTYPE: Centroid | |
2457 FORMULA: C15H12Cl2F4O2 | |
2458 INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N | |
2459 SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F | |
2460 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2461 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2462 IONIZATION: EI+ | |
2463 LICENSE: CC BY-NC | |
2464 COMPOUND_NAME: Transfluthrin | |
2465 RETENTION_TIME: None | |
2466 RETENTION_INDEX: 1902.5 | |
2467 PRECURSOR_MZ: 338.04614 | |
2468 ADDUCT: [M]+ | |
2469 COLLISION_ENERGY: 70eV | |
2470 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2471 CHARGE: 1 | |
2472 PARENT_MASS: 337.038864 | |
2473 NUM PEAKS: 6 | |
2474 91.05428 0.47580434751839906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2475 127.03094 0.44154265093458106 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2476 129.02795 0.14968665704040918 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" | |
2477 143.01034 0.17482552964667433 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" | |
2478 163.01645 1.0 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" | |
2479 165.00458 0.14328053134377622 | |
2480 | |
2481 SCANNUMBER: -1 | |
2482 IONMODE: positive | |
2483 SPECTRUMTYPE: Centroid | |
2484 FORMULA: C21H20Cl2O3 | |
2485 INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N | |
2486 SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 | |
2487 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2488 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2489 IONIZATION: EI+ | |
2490 LICENSE: CC BY-NC | |
2491 COMPOUND_NAME: cis-Permethrin | |
2492 RETENTION_TIME: None | |
2493 RETENTION_INDEX: 2686.3 | |
2494 PRECURSOR_MZ: 375.05478 | |
2495 ADDUCT: [M]+ | |
2496 COLLISION_ENERGY: 70eV | |
2497 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2498 CHARGE: 1 | |
2499 PARENT_MASS: 374.047504 | |
2500 NUM PEAKS: 9 | |
2501 91.05429 0.15175561626672698 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" | |
2502 127.03095 0.19163763551255503 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2503 153.06985 0.14876642246854715 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2504 155.08548 0.12241669131849583 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
2505 163.00758 0.10724868185219344 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2506 165.06987 0.14995319052673708 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
2507 168.05693 0.15806323629213287 | |
2508 183.08038 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" | |
2509 184.08372 0.1565472358048967 | |
2510 | |
2511 SCANNUMBER: -1 | |
2512 IONMODE: positive | |
2513 SPECTRUMTYPE: Centroid | |
2514 FORMULA: C21H20Cl2O3 | |
2515 INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N | |
2516 SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2517 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2518 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2519 IONIZATION: EI+ | |
2520 LICENSE: CC BY-NC | |
2521 COMPOUND_NAME: trans-Permethrin | |
2522 RETENTION_TIME: None | |
2523 RETENTION_INDEX: 2701.9 | |
2524 PRECURSOR_MZ: 375.05478 | |
2525 ADDUCT: [M]+ | |
2526 COLLISION_ENERGY: 70eV | |
2527 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2528 CHARGE: 1 | |
2529 PARENT_MASS: 374.047504 | |
2530 NUM PEAKS: 10 | |
2531 91.05429 0.19547604416885464 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2532 127.03095 0.24765841759305812 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2533 129.02797 0.11401085600432005 | |
2534 153.06985 0.16680399605236207 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2535 155.08548 0.12323892519970951 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
2536 163.00758 0.14838509952889037 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2537 165.06987 0.16623745414595087 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" | |
2538 168.05696 0.18142608420386197 | |
2539 183.0804 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" | |
2540 184.08377 0.15932582909707094 | |
2541 | |
2542 SCANNUMBER: -1 | |
2543 IONMODE: positive | |
2544 SPECTRUMTYPE: Centroid | |
2545 FORMULA: C19H26O3 | |
2546 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N | |
2547 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C | |
2548 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2549 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2550 IONIZATION: EI+ | |
2551 LICENSE: CC BY-NC | |
2552 COMPOUND_NAME: cis-Allethrin | |
2553 RETENTION_TIME: None | |
2554 RETENTION_INDEX: 2071.8 | |
2555 PRECURSOR_MZ: 285.00964 | |
2556 ADDUCT: [M]+ | |
2557 COLLISION_ENERGY: 70eV | |
2558 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2559 CHARGE: 1 | |
2560 PARENT_MASS: 284.002364 | |
2561 NUM PEAKS: 11 | |
2562 77.03857 0.168145974255276 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" | |
2563 79.05422 0.6805053505601087 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" | |
2564 81.06988 1.0 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2565 91.05424 0.26549395750569654 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" | |
2566 93.0699 0.25041456402180784 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" | |
2567 95.08552 0.24526681221144556 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" | |
2568 105.06988 0.15652625174474785 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" | |
2569 108.05694 0.11944812283024946 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" | |
2570 121.06475 0.10535294608878232 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" | |
2571 123.11676 0.963381172231965 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2572 136.08823 0.19858511387089461 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" | |
2573 | |
2574 SCANNUMBER: -1 | |
2575 IONMODE: positive | |
2576 SPECTRUMTYPE: Centroid | |
2577 FORMULA: C19H26O3 | |
2578 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N | |
2579 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C | |
2580 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2581 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2582 IONIZATION: EI+ | |
2583 LICENSE: CC BY-NC | |
2584 COMPOUND_NAME: trans-Allethrin | |
2585 RETENTION_TIME: None | |
2586 RETENTION_INDEX: 2075.1 | |
2587 PRECURSOR_MZ: 301.05789 | |
2588 ADDUCT: [M]+ | |
2589 COLLISION_ENERGY: 70eV | |
2590 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2591 CHARGE: 1 | |
2592 PARENT_MASS: 300.050614 | |
2593 NUM PEAKS: 13 | |
2594 77.03854 0.18083572381843563 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" | |
2595 79.05421 0.7096404301339183 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" | |
2596 81.06986 0.9422371872555185 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
2597 91.05421 0.4500184080136219 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" | |
2598 93.06988 0.2500076700056758 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" | |
2599 95.0855 0.24281703968460935 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" | |
2600 105.06985 0.1285608001349921 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" | |
2601 107.08549 0.13308610348371658 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" | |
2602 108.05691 0.12214867539001979 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" | |
2603 121.06473 0.1156138305542346 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" | |
2604 123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" | |
2605 124.12011 0.10184233536332817 | |
2606 136.08816 0.2136441730966881 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" | |
2607 | |
2608 SCANNUMBER: -1 | |
2609 IONMODE: positive | |
2610 SPECTRUMTYPE: Centroid | |
2611 FORMULA: C22H19Cl2NO3 | |
2612 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N | |
2613 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2614 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2615 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2616 IONIZATION: EI+ | |
2617 LICENSE: CC BY-NC | |
2618 COMPOUND_NAME: cis-Cypermethrin_isomer1 | |
2619 RETENTION_TIME: None | |
2620 RETENTION_INDEX: 2809.3 | |
2621 PRECURSOR_MZ: 415.03662 | |
2622 ADDUCT: [M]+ | |
2623 COLLISION_ENERGY: 70eV | |
2624 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2625 CHARGE: 1 | |
2626 PARENT_MASS: 414.02934400000004 | |
2627 NUM PEAKS: 10 | |
2628 77.03856 0.12844251489996283 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2629 79.05423 0.2176794230367931 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2630 93.06992 0.12353608819352901 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" | |
2631 94.07774 0.18497330476340743 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" | |
2632 127.03088 0.26016531197035786 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2633 163.00751 0.1320587142515409 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2634 181.06467 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2635 182.06804 0.11046331122726834 | |
2636 209.08348 0.17916600925299145 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" | |
2637 285.00958 0.1042717468202385 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" | |
2638 | |
2639 SCANNUMBER: -1 | |
2640 IONMODE: positive | |
2641 SPECTRUMTYPE: Centroid | |
2642 FORMULA: C22H19Cl2NO3 | |
2643 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N | |
2644 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2645 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2646 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2647 IONIZATION: EI+ | |
2648 LICENSE: CC BY-NC | |
2649 COMPOUND_NAME: trans-Cypermethrin_isomer1 | |
2650 RETENTION_TIME: None | |
2651 RETENTION_INDEX: 2817.3 | |
2652 PRECURSOR_MZ: 402.05316 | |
2653 ADDUCT: [M]+ | |
2654 COLLISION_ENERGY: 70eV | |
2655 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2656 CHARGE: 1 | |
2657 PARENT_MASS: 401.045884 | |
2658 NUM PEAKS: 13 | |
2659 77.03857 0.10345761313158014 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2660 91.05425 0.6526462377584507 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2661 127.03088 0.8703475665185968 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2662 129.02791 0.28804631641383044 | |
2663 152.06195 0.22009967312887233 | |
2664 153.06969 0.12444312635793356 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2665 163.00752 0.4781473434467819 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2666 165.00453 0.2950414874892816 | |
2667 180.08063 0.16545352563069365 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2668 181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2669 182.06812 0.1477689594924794 | |
2670 209.08368 0.20075818628430697 | |
2671 227.02203 0.12793748831451837 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" | |
2672 | |
2673 SCANNUMBER: -1 | |
2674 IONMODE: positive | |
2675 SPECTRUMTYPE: Centroid | |
2676 FORMULA: C22H19Cl2NO3 | |
2677 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N | |
2678 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2679 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2680 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2681 IONIZATION: EI+ | |
2682 LICENSE: CC BY-NC | |
2683 COMPOUND_NAME: cis-Cypermethrin_isomer2 | |
2684 RETENTION_TIME: None | |
2685 RETENTION_INDEX: 2831.8 | |
2686 PRECURSOR_MZ: 415.03766 | |
2687 ADDUCT: [M]+ | |
2688 COLLISION_ENERGY: 70eV | |
2689 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2690 CHARGE: 1 | |
2691 PARENT_MASS: 414.030384 | |
2692 NUM PEAKS: 11 | |
2693 77.03857 0.1779667495868692 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2694 91.05426 0.24018042495133585 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2695 127.03088 0.6830566386149386 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2696 129.02792 0.23427015519603864 | |
2697 153.06978 0.17265632810524398 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2698 163.00751 0.39861093958586946 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2699 165.00459 0.2778120828261087 | |
2700 180.08069 0.1329369630034756 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2701 181.06468 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2702 207.03229 0.24093317572613987 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" | |
2703 209.08345 0.15510782566762524 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" | |
2704 | |
2705 SCANNUMBER: -1 | |
2706 IONMODE: positive | |
2707 SPECTRUMTYPE: Centroid | |
2708 FORMULA: C22H19Cl2NO3 | |
2709 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N | |
2710 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2711 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2712 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2713 IONIZATION: EI+ | |
2714 LICENSE: CC BY-NC | |
2715 COMPOUND_NAME: trans-Cypermethrin_isomer2 | |
2716 RETENTION_TIME: None | |
2717 RETENTION_INDEX: 2841.7 | |
2718 PRECURSOR_MZ: 415.03699 | |
2719 ADDUCT: [M]+ | |
2720 COLLISION_ENERGY: 70eV | |
2721 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2722 CHARGE: 1 | |
2723 PARENT_MASS: 414.029714 | |
2724 NUM PEAKS: 32 | |
2725 77.03857 0.1638127395021036 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2726 79.05423 0.11922180239569097 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" | |
2727 91.05426 0.755821743441327 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2728 95.08554 0.12224991290832596 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" | |
2729 105.06989 0.12653750301471178 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" | |
2730 107.04913 0.3217836374842565 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" | |
2731 109.10128 0.15277219497816008 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" | |
2732 115.05424 0.20360693517699707 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
2733 116.04948 0.16113299568561246 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" | |
2734 127.03089 1.0 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2735 128.062 0.11873944850872256 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" | |
2736 129.02788 0.3515287938473082 | |
2737 133.06482 0.10603746281855454 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" | |
2738 141.06982 0.32775946619503177 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" | |
2739 152.06195 0.23750569445561004 | |
2740 153.06984 0.19398665487579386 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" | |
2741 155.08553 0.10367928826004234 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" | |
2742 157.04588 0.40600798563657314 | |
2743 163.00749 0.5632821502264383 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2744 165.00453 0.31369081115845326 | |
2745 168.0571 0.13203097783851864 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" | |
2746 169.03462 0.2486266312940483 | |
2747 169.06461 0.2514135648631991 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" | |
2748 180.08069 0.17898008950344346 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" | |
2749 181.06468 0.9590267170458504 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" | |
2750 182.06798 0.15290618216898463 | |
2751 197.05962 0.15931076989039847 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" | |
2752 199.0928 0.16102580593295282 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" | |
2753 206.05988 0.1633571830533001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" | |
2754 209.08369 0.5056140632955489 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" | |
2755 225.04286 0.3618994024171289 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" | |
2756 225.07803 0.1171851970951577 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" | |
2757 | |
2758 SCANNUMBER: -1 | |
2759 IONMODE: positive | |
2760 SPECTRUMTYPE: Centroid | |
2761 FORMULA: C22H18Cl2FNO3 | |
2762 INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N | |
2763 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2764 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2765 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2766 IONIZATION: EI+ | |
2767 LICENSE: CC BY-NC | |
2768 COMPOUND_NAME: cis-Cyfluthrin_isomer1 | |
2769 RETENTION_TIME: None | |
2770 RETENTION_INDEX: 2764.2 | |
2771 PRECURSOR_MZ: 401.0545 | |
2772 ADDUCT: [M]+ | |
2773 COLLISION_ENERGY: 70eV | |
2774 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2775 CHARGE: 1 | |
2776 PARENT_MASS: 400.047224 | |
2777 NUM PEAKS: 10 | |
2778 91.05431 0.547629697062182 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2779 127.03095 0.5992138455790653 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2780 129.02802 0.20487899852135613 | |
2781 163.00761 0.36812443761543684 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2782 165.00465 0.1845884265861218 | |
2783 199.05534 0.4482869305774078 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" | |
2784 206.06009 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" | |
2785 207.03238 0.17336967675056172 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" | |
2786 227.0222 0.19764364156830966 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" | |
2787 227.0398 0.12344834481343303 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" | |
2788 | |
2789 SCANNUMBER: -1 | |
2790 IONMODE: positive | |
2791 SPECTRUMTYPE: Centroid | |
2792 FORMULA: C22H18Cl2FNO3 | |
2793 INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N | |
2794 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2795 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2796 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2797 IONIZATION: EI+ | |
2798 LICENSE: CC BY-NC | |
2799 COMPOUND_NAME: trans-Cyfluthrin_isomer1 | |
2800 RETENTION_TIME: None | |
2801 RETENTION_INDEX: 2779.2 | |
2802 PRECURSOR_MZ: 401.05386 | |
2803 ADDUCT: [M]+ | |
2804 COLLISION_ENERGY: 70eV | |
2805 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2806 CHARGE: 1 | |
2807 PARENT_MASS: 400.046584 | |
2808 NUM PEAKS: 14 | |
2809 91.05428 0.6327636337242813 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2810 127.03091 0.8218831254776553 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2811 128.06203 0.1034852295093866 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" | |
2812 129.02795 0.2641225871734332 | |
2813 163.00754 0.44051883509736695 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2814 165.00456 0.27428410405734854 | |
2815 170.05249 0.10751141035876986 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" | |
2816 199.05527 0.6655366604473629 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" | |
2817 206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" | |
2818 207.03232 0.12467071134887732 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" | |
2819 207.06331 0.1544977520846053 | |
2820 226.04178 0.167887044919882 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" | |
2821 227.02212 0.15232028418090915 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" | |
2822 227.03966 0.13108356780250793 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" | |
2823 | |
2824 SCANNUMBER: -1 | |
2825 IONMODE: positive | |
2826 SPECTRUMTYPE: Centroid | |
2827 FORMULA: C22H18Cl2FNO3 | |
2828 INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N | |
2829 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2830 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2831 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2832 IONIZATION: EI+ | |
2833 LICENSE: CC BY-NC | |
2834 COMPOUND_NAME: cis-Cyfluthrin_isomer2 | |
2835 RETENTION_TIME: None | |
2836 RETENTION_INDEX: 2787.2 | |
2837 PRECURSOR_MZ: 431.08688 | |
2838 ADDUCT: [M]+ | |
2839 COLLISION_ENERGY: 70eV | |
2840 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2841 CHARGE: 1 | |
2842 PARENT_MASS: 430.079604 | |
2843 NUM PEAKS: 7 | |
2844 77.03859 0.13598754087228657 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
2845 91.05429 0.33235904135574207 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
2846 163.00755 0.39504587291394494 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2847 206.06004 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" | |
2848 207.03236 0.24363942339629327 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" | |
2849 226.04187 0.14731737561170036 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" | |
2850 227.03975 0.13536753688654665 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" | |
2851 | |
2852 SCANNUMBER: -1 | |
2853 IONMODE: positive | |
2854 SPECTRUMTYPE: Centroid | |
2855 FORMULA: C22H18Cl2FNO3 | |
2856 INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N | |
2857 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C | |
2858 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2859 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2860 IONIZATION: EI+ | |
2861 LICENSE: CC BY-NC | |
2862 COMPOUND_NAME: trans-Cyfluthrin_Isomer2 | |
2863 RETENTION_TIME: None | |
2864 RETENTION_INDEX: 2793.6 | |
2865 PRECURSOR_MZ: 429.08887 | |
2866 ADDUCT: [M]+ | |
2867 COLLISION_ENERGY: 70eV | |
2868 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2869 CHARGE: 1 | |
2870 PARENT_MASS: 428.081594 | |
2871 NUM PEAKS: 10 | |
2872 127.03092 0.48260238542693934 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" | |
2873 129.02791 0.2632063710622779 | |
2874 163.00755 0.2655880765867183 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" | |
2875 165.00456 0.196993096775394 | |
2876 170.05254 0.10753958655080662 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" | |
2877 199.05522 0.3751930483970005 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" | |
2878 206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" | |
2879 207.0323 0.21181363154271254 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" | |
2880 207.06334 0.10978173901717433 | |
2881 226.04182 0.16675660085964683 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" | |
2882 | |
2883 SCANNUMBER: -1 | |
2884 IONMODE: positive | |
2885 SPECTRUMTYPE: Centroid | |
2886 FORMULA: C12H2Cl6O2 | |
2887 INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N | |
2888 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl | |
2889 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2890 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2891 IONIZATION: EI+ | |
2892 LICENSE: CC BY-NC | |
2893 COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin | |
2894 RETENTION_TIME: None | |
2895 RETENTION_INDEX: 2796.5 | |
2896 PRECURSOR_MZ: 389.813293457031 | |
2897 ADDUCT: [M]+ | |
2898 COLLISION_ENERGY: 70eV | |
2899 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2900 CHARGE: 1 | |
2901 PARENT_MASS: 388.80601745703103 | |
2902 NUM PEAKS: 13 | |
2903 261.88931 0.184873825589 | |
2904 263.88635 0.2360031742993412 | |
2905 265.88342 0.11072761640426855 | |
2906 324.8526 0.25167248887400107 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" | |
2907 326.84967 0.4096204000574245 | |
2908 328.84668 0.25662076693624286 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" | |
2909 354.84448 0.1258583768004977 | |
2910 387.81625 0.528504091496387 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" | |
2911 389.81326 1.0 | |
2912 390.81659 0.12695881386482907 | |
2913 391.81024 0.8043642628128439 | |
2914 392.81351 0.10536101673286437 | |
2915 393.80704 0.33757158124770703 | |
2916 | |
2917 SCANNUMBER: -1 | |
2918 IONMODE: positive | |
2919 SPECTRUMTYPE: Centroid | |
2920 FORMULA: C12HCl7O2 | |
2921 INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N | |
2922 SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl | |
2923 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2924 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2925 IONIZATION: EI+ | |
2926 LICENSE: CC BY-NC | |
2927 COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin | |
2928 RETENTION_TIME: None | |
2929 RETENTION_INDEX: 2956.7 | |
2930 PRECURSOR_MZ: 425.771240234375 | |
2931 ADDUCT: [M]+ | |
2932 COLLISION_ENERGY: 70eV | |
2933 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2934 CHARGE: 1 | |
2935 PARENT_MASS: 424.763964234375 | |
2936 NUM PEAKS: 16 | |
2937 211.88673 0.11870125249586526 | |
2938 212.88522 0.10467431002328353 | |
2939 295.85001 0.16161239215508005 | |
2940 297.84705 0.26129508763621007 | |
2941 299.84409 0.17514624976024154 | |
2942 358.81348 0.2143645873220598 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" | |
2943 360.81058 0.40865046197135146 | |
2944 362.80759 0.32697649682915814 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" | |
2945 364.80456 0.1462915077844092 | |
2946 421.77728 0.44904631217281815 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" | |
2947 423.77426 1.0 | |
2948 424.77759 0.13174457647233725 | |
2949 425.77124 0.9570348204658515 | |
2950 426.77435 0.12390183668314844 | |
2951 427.76782 0.5087323103484505 | |
2952 429.7648 0.16278225107853617 | |
2953 | |
2954 SCANNUMBER: -1 | |
2955 IONMODE: positive | |
2956 SPECTRUMTYPE: Centroid | |
2957 FORMULA: C10H12O | |
2958 INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N | |
2959 SMILES: COC1=CC=C(C=C1)CC=C | |
2960 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2961 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2962 IONIZATION: EI+ | |
2963 LICENSE: CC BY-NC | |
2964 COMPOUND_NAME: Estragole | |
2965 RETENTION_TIME: None | |
2966 RETENTION_INDEX: 1202.2 | |
2967 PRECURSOR_MZ: 148.08815 | |
2968 ADDUCT: [M]+ | |
2969 COLLISION_ENERGY: 70eV | |
2970 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
2971 CHARGE: 1 | |
2972 PARENT_MASS: 147.08087400000002 | |
2973 NUM PEAKS: 12 | |
2974 77.0386 0.2448678043679571 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" | |
2975 78.04646 0.13735712824658236 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" | |
2976 91.05427 0.5273310814726836 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" | |
2977 103.05427 0.19756825159830083 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" | |
2978 105.06993 0.28634415391833234 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" | |
2979 115.05426 0.49127674269906446 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
2980 116.06207 0.16214757793454446 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" | |
2981 117.06987 0.5735036306364669 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" | |
2982 121.06479 0.37853347038546437 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" | |
2983 133.06482 0.15498913507873804 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" | |
2984 147.08041 1.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" | |
2985 148.08815 0.8900286027438449 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" | |
2986 | |
2987 SCANNUMBER: -1 | |
2988 IONMODE: positive | |
2989 SPECTRUMTYPE: Centroid | |
2990 FORMULA: C14H12O2 | |
2991 INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N | |
2992 SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 | |
2993 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
2994 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
2995 IONIZATION: EI+ | |
2996 LICENSE: CC BY-NC | |
2997 COMPOUND_NAME: Benzyl benzoate | |
2998 RETENTION_TIME: None | |
2999 RETENTION_INDEX: 1776.6 | |
3000 PRECURSOR_MZ: 212.08305 | |
3001 ADDUCT: [M]+ | |
3002 COLLISION_ENERGY: 70eV | |
3003 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3004 CHARGE: 1 | |
3005 PARENT_MASS: 211.075774 | |
3006 NUM PEAKS: 5 | |
3007 77.03856 0.30732997361585906 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
3008 91.05422 0.5078508892216427 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" | |
3009 105.03348 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" | |
3010 167.08539 0.21308147171458564 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" | |
3011 194.07245 0.418241401060209 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" | |
3012 | |
3013 SCANNUMBER: -1 | |
3014 IONMODE: positive | |
3015 SPECTRUMTYPE: Centroid | |
3016 FORMULA: C16H14O2 | |
3017 INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N | |
3018 SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 | |
3019 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3020 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3021 IONIZATION: EI+ | |
3022 LICENSE: CC BY-NC | |
3023 COMPOUND_NAME: Benzyl cinnamate | |
3024 RETENTION_TIME: None | |
3025 RETENTION_INDEX: 2110.2 | |
3026 PRECURSOR_MZ: 238.0988 | |
3027 ADDUCT: [M]+ | |
3028 COLLISION_ENERGY: 70eV | |
3029 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3030 CHARGE: 1 | |
3031 PARENT_MASS: 237.09152400000002 | |
3032 NUM PEAKS: 11 | |
3033 77.03857 0.25530284412480553 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" | |
3034 91.05424 0.8788962682936076 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" | |
3035 103.05421 0.5969465451521284 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" | |
3036 104.06203 0.13535259199795555 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" | |
3037 115.05421 0.3495743177168721 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
3038 131.04913 0.7932030671435805 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" | |
3039 178.07758 0.22638491935402022 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" | |
3040 191.0854 0.14728061355363228 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" | |
3041 192.09318 1.0 | |
3042 193.09659 0.14063125529755255 | |
3043 193.10103 0.5960646715411162 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" | |
3044 | |
3045 SCANNUMBER: -1 | |
3046 IONMODE: positive | |
3047 SPECTRUMTYPE: Centroid | |
3048 FORMULA: C14H12O3 | |
3049 INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N | |
3050 SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O | |
3051 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3052 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3053 IONIZATION: EI+ | |
3054 LICENSE: CC BY-NC | |
3055 COMPOUND_NAME: Benzyl salicylate | |
3056 RETENTION_TIME: None | |
3057 RETENTION_INDEX: 1882.4 | |
3058 PRECURSOR_MZ: 228.07799 | |
3059 ADDUCT: [M]+ | |
3060 COLLISION_ENERGY: 70eV | |
3061 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3062 CHARGE: 1 | |
3063 PARENT_MASS: 227.070714 | |
3064 NUM PEAKS: 1 | |
3065 91.05424 1.0 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" | |
3066 | |
3067 SCANNUMBER: -1 | |
3068 IONMODE: positive | |
3069 SPECTRUMTYPE: Centroid | |
3070 FORMULA: C10H16O | |
3071 INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N | |
3072 SMILES: CC1(C2CCC1(C(=O)C2)C)C | |
3073 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3074 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3075 IONIZATION: EI+ | |
3076 LICENSE: CC BY-NC | |
3077 COMPOUND_NAME: Camphor | |
3078 RETENTION_TIME: None | |
3079 RETENTION_INDEX: 1156.5 | |
3080 PRECURSOR_MZ: 152.11949 | |
3081 ADDUCT: [M]+ | |
3082 COLLISION_ENERGY: 70eV | |
3083 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3084 CHARGE: 1 | |
3085 PARENT_MASS: 151.11221400000002 | |
3086 NUM PEAKS: 6 | |
3087 79.04166 0.17295512443673125 | |
3088 81.06988 0.5005549937250594 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
3089 93.06992 0.28918492676187163 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" | |
3090 95.08552 1.0 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" | |
3091 108.09333 0.4561044864433972 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" | |
3092 109.10117 0.22366733227110377 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" | |
3093 | |
3094 SCANNUMBER: -1 | |
3095 IONMODE: positive | |
3096 SPECTRUMTYPE: Centroid | |
3097 FORMULA: C10H18O | |
3098 INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N | |
3099 SMILES: CC1(C2CCC(O1)(CC2)C)C | |
3100 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3101 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3102 IONIZATION: EI+ | |
3103 LICENSE: CC BY-NC | |
3104 COMPOUND_NAME: Eucalyptol | |
3105 RETENTION_TIME: None | |
3106 RETENTION_INDEX: 1037.8 | |
3107 PRECURSOR_MZ: 154.13515 | |
3108 ADDUCT: [M]+ | |
3109 COLLISION_ENERGY: 70eV | |
3110 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3111 CHARGE: 1 | |
3112 PARENT_MASS: 153.12787400000002 | |
3113 NUM PEAKS: 18 | |
3114 77.03862 0.11760568715361831 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" | |
3115 79.04168 0.3959208513702351 | |
3116 81.0699 0.5621251740091613 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" | |
3117 83.08554 0.10888754985718681 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" | |
3118 84.09339 0.2554923599808266 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" | |
3119 91.05428 0.16958389177536887 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
3120 93.06993 1.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" | |
3121 94.07328 0.12440949612156142 | |
3122 95.08556 0.1812670289520717 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" | |
3123 96.09336 0.14810610956475198 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" | |
3124 107.08556 0.10533055824225436 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" | |
3125 108.09336 0.31074923958294093 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" | |
3126 111.08046 0.40283157593591057 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" | |
3127 121.10119 0.10458978088533957 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" | |
3128 125.09611 0.32708022954855853 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" | |
3129 136.1247 0.10420559890448972 | |
3130 139.11172 0.8219426795163298 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" | |
3131 154.13515 0.12456164254845895 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" | |
3132 | |
3133 SCANNUMBER: -1 | |
3134 IONMODE: positive | |
3135 SPECTRUMTYPE: Centroid | |
3136 FORMULA: C9H6O2 | |
3137 INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | |
3138 SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 | |
3139 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3140 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3141 IONIZATION: EI+ | |
3142 LICENSE: CC BY-NC | |
3143 COMPOUND_NAME: Coumarin | |
3144 RETENTION_TIME: None | |
3145 RETENTION_INDEX: 1446.8 | |
3146 PRECURSOR_MZ: 146.03621 | |
3147 ADDUCT: [M]+ | |
3148 COLLISION_ENERGY: 70eV | |
3149 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3150 CHARGE: 1 | |
3151 PARENT_MASS: 145.02893400000002 | |
3152 NUM PEAKS: 4 | |
3153 89.0386 0.4870012773407293 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" | |
3154 90.04643 0.3448134504394033 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" | |
3155 118.04131 1.0 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" | |
3156 146.03621 0.585238617405628 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" | |
3157 | |
3158 SCANNUMBER: -1 | |
3159 IONMODE: positive | |
3160 SPECTRUMTYPE: Centroid | |
3161 FORMULA: C10H16 | |
3162 INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N | |
3163 SMILES: CC1=CCC(CC1)C(=C)C | |
3164 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3165 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3166 IONIZATION: EI+ | |
3167 LICENSE: CC BY-NC | |
3168 COMPOUND_NAME: Limonene | |
3169 RETENTION_TIME: None | |
3170 RETENTION_INDEX: 1032.9 | |
3171 PRECURSOR_MZ: 136.1247 | |
3172 ADDUCT: [M]+ | |
3173 COLLISION_ENERGY: 70eV | |
3174 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3175 CHARGE: 1 | |
3176 PARENT_MASS: 135.117424 | |
3177 NUM PEAKS: 11 | |
3178 77.03864 0.32255587786324036 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" | |
3179 79.0417 0.7359610110090299 | |
3180 80.04501 0.14367685985362702 | |
3181 91.0543 0.7038486937777477 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" | |
3182 92.06211 0.3941772703044063 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" | |
3183 93.06995 1.0 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" | |
3184 94.07774 0.5305811253970546 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" | |
3185 95.08557 0.1434212179350485 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" | |
3186 105.06997 0.120635293635408 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" | |
3187 107.08558 0.2317084217741205 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" | |
3188 121.10121 0.24485442413059452 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" | |
3189 | |
3190 SCANNUMBER: -1 | |
3191 IONMODE: positive | |
3192 SPECTRUMTYPE: Centroid | |
3193 FORMULA: C14H22O | |
3194 INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N | |
3195 SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C | |
3196 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3197 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3198 IONIZATION: EI+ | |
3199 LICENSE: CC BY-NC | |
3200 COMPOUND_NAME: Isomethyl-alpha-ionone | |
3201 RETENTION_TIME: None | |
3202 RETENTION_INDEX: 1479.9 | |
3203 PRECURSOR_MZ: 206.1664 | |
3204 ADDUCT: [M]+ | |
3205 COLLISION_ENERGY: 70eV | |
3206 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3207 CHARGE: 1 | |
3208 PARENT_MASS: 205.15912400000002 | |
3209 NUM PEAKS: 7 | |
3210 79.05421 0.14229954294402963 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" | |
3211 91.05421 0.319914518209734 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" | |
3212 105.06989 0.14183770259524306 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" | |
3213 107.08549 0.5066771645246941 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" | |
3214 123.08036 0.15018819003067244 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" | |
3215 135.08035 1.0 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" | |
3216 150.10378 0.1850430251355921 | |
3217 | |
3218 SCANNUMBER: -1 | |
3219 IONMODE: positive | |
3220 SPECTRUMTYPE: Centroid | |
3221 FORMULA: C14H22O | |
3222 INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N | |
3223 SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C | |
3224 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3225 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3226 IONIZATION: EI+ | |
3227 LICENSE: CC BY-NC | |
3228 COMPOUND_NAME: delta-Iraldeine | |
3229 RETENTION_TIME: None | |
3230 RETENTION_INDEX: 1500.3 | |
3231 PRECURSOR_MZ: 205.15871 | |
3232 ADDUCT: [M]+ | |
3233 COLLISION_ENERGY: 70eV | |
3234 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3235 CHARGE: 1 | |
3236 PARENT_MASS: 204.15143400000002 | |
3237 NUM PEAKS: 3 | |
3238 176.11955 0.11381433734092396 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" | |
3239 191.14296 1.0 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" | |
3240 192.14627 0.13017957564307234 | |
3241 | |
3242 SCANNUMBER: -1 | |
3243 IONMODE: positive | |
3244 SPECTRUMTYPE: Centroid | |
3245 FORMULA: C10H10O2 | |
3246 INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N | |
3247 SMILES: C=CCC1=CC2=C(C=C1)OCO2 | |
3248 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3249 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3250 IONIZATION: EI+ | |
3251 LICENSE: CC BY-NC | |
3252 COMPOUND_NAME: Safrole | |
3253 RETENTION_TIME: None | |
3254 RETENTION_INDEX: 1296.0 | |
3255 PRECURSOR_MZ: 162.06741 | |
3256 ADDUCT: [M]+ | |
3257 COLLISION_ENERGY: 70eV | |
3258 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3259 CHARGE: 1 | |
3260 PARENT_MASS: 161.060134 | |
3261 NUM PEAKS: 11 | |
3262 77.0386 0.3248874952431303 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" | |
3263 78.04645 0.28926145004428394 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" | |
3264 103.05426 0.5039545514268339 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" | |
3265 104.06206 0.49785614516618326 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" | |
3266 105.06993 0.1084593602283411 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" | |
3267 131.04918 0.7429122286952542 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" | |
3268 132.05696 0.40188961593438544 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" | |
3269 135.04404 0.34041972120841657 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" | |
3270 161.05968 0.3536892238065684 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" | |
3271 162.06741 1.0 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" | |
3272 163.07077 0.10880404704966243 | |
3273 | |
3274 SCANNUMBER: -1 | |
3275 IONMODE: positive | |
3276 SPECTRUMTYPE: Centroid | |
3277 FORMULA: C14H22O | |
3278 INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N | |
3279 SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C | |
3280 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3281 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3282 IONIZATION: EI+ | |
3283 LICENSE: CC BY-NC | |
3284 COMPOUND_NAME: Cashmeran | |
3285 RETENTION_TIME: None | |
3286 RETENTION_INDEX: 1493.7 | |
3287 PRECURSOR_MZ: 206.16634 | |
3288 ADDUCT: [M]+ | |
3289 COLLISION_ENERGY: 70eV | |
3290 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3291 CHARGE: 1 | |
3292 PARENT_MASS: 205.159064 | |
3293 NUM PEAKS: 18 | |
3294 77.03856 0.1141222566136305 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" | |
3295 79.05422 0.15491278409023013 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" | |
3296 91.05421 0.48464569043732547 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" | |
3297 92.06203 0.12381189997513202 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" | |
3298 93.06989 0.15769115481127444 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" | |
3299 105.06986 0.22726797025855275 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" | |
3300 107.08548 0.4077774757505771 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" | |
3301 119.08548 0.19963438915529758 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" | |
3302 121.10109 0.38936963764576604 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" | |
3303 133.1011 0.14983245876123258 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" | |
3304 135.08037 0.2753259975524476 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" | |
3305 149.09595 0.18021145454021725 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" | |
3306 163.11159 0.6988833812600606 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" | |
3307 164.11935 0.14881578992055705 | |
3308 173.13232 0.21249127199391496 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" | |
3309 191.14282 1.0 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" | |
3310 192.14613 0.14205363709582775 | |
3311 206.16634 0.5569541469459746 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" | |
3312 | |
3313 SCANNUMBER: -1 | |
3314 IONMODE: positive | |
3315 SPECTRUMTYPE: Centroid | |
3316 FORMULA: C17H24O | |
3317 INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N | |
3318 SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C | |
3319 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3320 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3321 IONIZATION: EI+ | |
3322 LICENSE: CC BY-NC | |
3323 COMPOUND_NAME: Celestolide | |
3324 RETENTION_TIME: None | |
3325 RETENTION_INDEX: 1696.1 | |
3326 PRECURSOR_MZ: 244.181 | |
3327 ADDUCT: [M]+ | |
3328 COLLISION_ENERGY: 70eV | |
3329 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3330 CHARGE: 1 | |
3331 PARENT_MASS: 243.17372400000002 | |
3332 NUM PEAKS: 6 | |
3333 128.06143 0.12371599499868 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" | |
3334 131.08493 0.12904198125290134 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" | |
3335 173.09522 0.45909119459511977 | |
3336 229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" | |
3337 230.16087 0.17592855895050794 | |
3338 244.181 0.4523661317596579 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" | |
3339 | |
3340 SCANNUMBER: -1 | |
3341 IONMODE: positive | |
3342 SPECTRUMTYPE: Centroid | |
3343 FORMULA: C17H24O | |
3344 INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N | |
3345 SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C | |
3346 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3347 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3348 IONIZATION: EI+ | |
3349 LICENSE: CC BY-NC | |
3350 COMPOUND_NAME: Phantolide | |
3351 RETENTION_TIME: None | |
3352 RETENTION_INDEX: 1737.4 | |
3353 PRECURSOR_MZ: 244.18102 | |
3354 ADDUCT: [M]+ | |
3355 COLLISION_ENERGY: 70eV | |
3356 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3357 CHARGE: 1 | |
3358 PARENT_MASS: 243.173744 | |
3359 NUM PEAKS: 5 | |
3360 145.10046 0.11810808235029101 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" | |
3361 187.14716 0.18011601567990204 | |
3362 229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" | |
3363 230.16087 0.1742571347982541 | |
3364 244.18102 0.1301659539730184 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" | |
3365 | |
3366 SCANNUMBER: -1 | |
3367 IONMODE: positive | |
3368 SPECTRUMTYPE: Centroid | |
3369 FORMULA: C18H28N2O3 | |
3370 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N | |
3371 SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C | |
3372 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3373 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3374 IONIZATION: EI+ | |
3375 LICENSE: CC BY-NC | |
3376 COMPOUND_NAME: Iprovalicarb isomer 2 | |
3377 RETENTION_TIME: None | |
3378 RETENTION_INDEX: 2205.1 | |
3379 PRECURSOR_MZ: 320.98029 | |
3380 ADDUCT: [M]+ | |
3381 COLLISION_ENERGY: 70eV | |
3382 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3383 CHARGE: 1 | |
3384 PARENT_MASS: 319.97301400000003 | |
3385 NUM PEAKS: 9 | |
3386 72.08071 0.22587526919209258 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" | |
3387 91.0542 0.22427271509295071 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" | |
3388 98.05999 0.43331789292910683 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" | |
3389 116.07054 0.9714509082687742 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" | |
3390 117.06978 0.2333563734106343 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" | |
3391 119.08544 0.5147344085538571 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" | |
3392 120.08067 0.1344525152380423 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" | |
3393 134.09628 1.0 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" | |
3394 135.09959 0.10297833598370346 | |
3395 | |
3396 SCANNUMBER: -1 | |
3397 IONMODE: positive | |
3398 SPECTRUMTYPE: Centroid | |
3399 FORMULA: C10H13NO2 | |
3400 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N | |
3401 SMILES: CC(C)OC(=O)NC1=CC=CC=C1 | |
3402 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3403 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3404 IONIZATION: EI+ | |
3405 LICENSE: CC BY-NC | |
3406 COMPOUND_NAME: Propham | |
3407 RETENTION_TIME: None | |
3408 RETENTION_INDEX: 1428.8 | |
3409 PRECURSOR_MZ: 179.09396 | |
3410 ADDUCT: [M]+ | |
3411 COLLISION_ENERGY: 70eV | |
3412 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3413 CHARGE: 1 | |
3414 PARENT_MASS: 178.08668400000002 | |
3415 NUM PEAKS: 4 | |
3416 93.05727 1.0 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" | |
3417 120.08067 0.28110377876761655 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" | |
3418 137.04703 0.6101439390017424 | |
3419 179.09396 0.2754030792456191 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" | |
3420 | |
3421 SCANNUMBER: -1 | |
3422 IONMODE: positive | |
3423 SPECTRUMTYPE: Centroid | |
3424 FORMULA: C11H15NO3 | |
3425 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N | |
3426 SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC | |
3427 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3428 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3429 IONIZATION: EI+ | |
3430 LICENSE: CC BY-NC | |
3431 COMPOUND_NAME: Propoxur | |
3432 RETENTION_TIME: None | |
3433 RETENTION_INDEX: 1588.6 | |
3434 PRECURSOR_MZ: 166.07762 | |
3435 ADDUCT: [M]+ | |
3436 COLLISION_ENERGY: 70eV | |
3437 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3438 CHARGE: 1 | |
3439 PARENT_MASS: 165.070344 | |
3440 NUM PEAKS: 2 | |
3441 110.03617 1.0 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" | |
3442 152.08307 0.11632995188805319 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" | |
3443 | |
3444 SCANNUMBER: -1 | |
3445 IONMODE: positive | |
3446 SPECTRUMTYPE: Centroid | |
3447 FORMULA: C19H18ClN3O4 | |
3448 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N | |
3449 SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC | |
3450 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3451 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3452 IONIZATION: EI+ | |
3453 LICENSE: CC BY-NC | |
3454 COMPOUND_NAME: Pyraclostrobin | |
3455 RETENTION_TIME: None | |
3456 RETENTION_INDEX: 2964.2 | |
3457 PRECURSOR_MZ: 387.39896 | |
3458 ADDUCT: [M]+ | |
3459 COLLISION_ENERGY: 70eV | |
3460 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3461 CHARGE: 1 | |
3462 PARENT_MASS: 386.391684 | |
3463 NUM PEAKS: 2 | |
3464 132.0443 1.0 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" | |
3465 164.0705 0.23821040320087175 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" | |
3466 | |
3467 SCANNUMBER: -1 | |
3468 IONMODE: positive | |
3469 SPECTRUMTYPE: Centroid | |
3470 FORMULA: C12H16ClNOS | |
3471 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N | |
3472 SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl | |
3473 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3474 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3475 IONIZATION: EI+ | |
3476 LICENSE: CC BY-NC | |
3477 COMPOUND_NAME: Thiobencarb | |
3478 RETENTION_TIME: None | |
3479 RETENTION_INDEX: 1957.0 | |
3480 PRECURSOR_MZ: 257.06329 | |
3481 ADDUCT: [M]+ | |
3482 COLLISION_ENERGY: 70eV | |
3483 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3484 CHARGE: 1 | |
3485 PARENT_MASS: 256.056014 | |
3486 NUM PEAKS: 6 | |
3487 72.04432 0.5929045335426067 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" | |
3488 89.03851 0.1614245767415413 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" | |
3489 100.0756 1.0 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" | |
3490 125.01517 0.4235410543437568 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" | |
3491 127.01216 0.13341118022531712 | |
3492 257.06329 0.1340559132429174 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" | |
3493 | |
3494 SCANNUMBER: -1 | |
3495 IONMODE: positive | |
3496 SPECTRUMTYPE: Centroid | |
3497 FORMULA: C11H15NO2 | |
3498 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N | |
3499 SMILES: CC(C)C1=CC=CC=C1OC(=O)NC | |
3500 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3501 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3502 IONIZATION: EI+ | |
3503 LICENSE: CC BY-NC | |
3504 COMPOUND_NAME: Isoprocarb | |
3505 RETENTION_TIME: None | |
3506 RETENTION_INDEX: 1511.8 | |
3507 PRECURSOR_MZ: 162.06744 | |
3508 ADDUCT: [M]+ | |
3509 COLLISION_ENERGY: 70eV | |
3510 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3511 CHARGE: 1 | |
3512 PARENT_MASS: 161.06016400000001 | |
3513 NUM PEAKS: 4 | |
3514 91.05419 0.1643406181642489 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
3515 93.06985 0.11887193147785352 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" | |
3516 121.06469 1.0 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" | |
3517 136.08818 0.2587468224712209 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" | |
3518 | |
3519 SCANNUMBER: -1 | |
3520 IONMODE: positive | |
3521 SPECTRUMTYPE: Centroid | |
3522 FORMULA: C9H10Cl2N2O2 | |
3523 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N | |
3524 SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC | |
3525 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3526 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3527 IONIZATION: EI+ | |
3528 LICENSE: CC BY-NC | |
3529 COMPOUND_NAME: Linuron | |
3530 RETENTION_TIME: None | |
3531 RETENTION_INDEX: 1954.1 | |
3532 PRECURSOR_MZ: 248.0112 | |
3533 ADDUCT: [M]+ | |
3534 COLLISION_ENERGY: 70eV | |
3535 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3536 CHARGE: 1 | |
3537 PARENT_MASS: 247.003924 | |
3538 NUM PEAKS: 34 | |
3539 69.06981 0.429597513009656 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" | |
3540 70.07766 0.16370099857900122 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" | |
3541 71.08546 0.30060809879232425 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" | |
3542 72.98389 0.10070869802286485 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" | |
3543 83.08545 0.3575045155336436 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" | |
3544 84.09332 0.17147977172565787 | |
3545 85.1011 0.5662371800068036 | |
3546 89.03851 0.14934378401372916 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" | |
3547 90.03379 0.16042909867384994 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" | |
3548 96.98391 0.17962054967918406 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" | |
3549 97.10112 0.1751497037103241 | |
3550 98.98093 0.11704810541579976 | |
3551 99.04396 0.11865270471285225 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" | |
3552 108.98388 0.18314879748585064 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" | |
3553 111.11673 0.196697130497017 | |
3554 123.99477 0.5673512541301458 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" | |
3555 125.00257 0.7076934162237737 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" | |
3556 125.99178 0.24530969944247796 | |
3557 127.01214 0.23040584029802869 | |
3558 132.9605 0.6002860704014478 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" | |
3559 133.01334 0.26527054056844107 | |
3560 134.9575 0.37286945448473724 | |
3561 158.96364 0.17669090886416403 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" | |
3562 159.97142 1.0 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" | |
3563 160.9792 0.3223259622919165 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" | |
3564 161.96841 0.6175594155544978 | |
3565 162.97624 0.13768168657519897 | |
3566 163.96542 0.12257032419695556 | |
3567 172.96663 0.1261259388741893 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" | |
3568 186.95848 0.4502044201306543 | |
3569 187.96631 0.10867696076699292 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" | |
3570 188.95548 0.2970642622619169 | |
3571 248.0112 0.7190828842048815 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" | |
3572 250.00818 0.4528794451245747 | |
3573 | |
3574 SCANNUMBER: -1 | |
3575 IONMODE: positive | |
3576 SPECTRUMTYPE: Centroid | |
3577 FORMULA: C9H11BrN2O2 | |
3578 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N | |
3579 SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC | |
3580 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3581 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3582 IONIZATION: EI+ | |
3583 LICENSE: CC BY-NC | |
3584 COMPOUND_NAME: Metobromuron | |
3585 RETENTION_TIME: None | |
3586 RETENTION_INDEX: 1843.9 | |
3587 PRECURSOR_MZ: 257.99976 | |
3588 ADDUCT: [M]+ | |
3589 COLLISION_ENERGY: 70eV | |
3590 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3591 CHARGE: 1 | |
3592 PARENT_MASS: 256.992484 | |
3593 NUM PEAKS: 17 | |
3594 90.03382 0.3274161193908541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" | |
3595 91.04161 0.8064018946724378 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" | |
3596 116.93333 0.10693448908151358 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" | |
3597 118.9313 0.11244330789518343 | |
3598 142.949 0.24868779860601298 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" | |
3599 144.94694 0.25042905947078464 | |
3600 168.95209 0.19387580398087417 | |
3601 169.95987 1.0 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" | |
3602 170.95 0.3551972732852014 | |
3603 171.95775 0.9920195502862215 | |
3604 172.96568 0.15721563074658418 | |
3605 196.94698 0.38548335934092853 | |
3606 197.95477 0.11785504506582549 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" | |
3607 198.94492 0.39930996776362654 | |
3608 199.95273 0.1183248374352836 | |
3609 257.99976 0.8012772632910602 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" | |
3610 259.99765 0.785952286253879 | |
3611 | |
3612 SCANNUMBER: -1 | |
3613 IONMODE: positive | |
3614 SPECTRUMTYPE: Centroid | |
3615 FORMULA: C9H11ClN2O2 | |
3616 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N | |
3617 SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC | |
3618 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3619 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3620 IONIZATION: EI+ | |
3621 LICENSE: CC BY-NC | |
3622 COMPOUND_NAME: Monolinuron | |
3623 RETENTION_TIME: None | |
3624 RETENTION_INDEX: 1705.3 | |
3625 PRECURSOR_MZ: 214.05022 | |
3626 ADDUCT: [M]+ | |
3627 COLLISION_ENERGY: 70eV | |
3628 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3629 CHARGE: 1 | |
3630 PARENT_MASS: 213.042944 | |
3631 NUM PEAKS: 13 | |
3632 72.98392 0.10535490417145596 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" | |
3633 75.02291 0.14299648086462505 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" | |
3634 90.03381 0.3275971793171094 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" | |
3635 98.99955 0.5958452378480302 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" | |
3636 100.99663 0.19381221750316877 | |
3637 125.00259 0.22193191289417227 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" | |
3638 126.01041 1.0 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" | |
3639 127.01817 0.21839547296601264 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" | |
3640 128.00742 0.32852521232686793 | |
3641 152.99745 0.286286324801985 | |
3642 154.00523 0.10043379461164714 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" | |
3643 214.05022 0.6355426972546021 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" | |
3644 216.04733 0.2031319409071902 | |
3645 | |
3646 SCANNUMBER: -1 | |
3647 IONMODE: positive | |
3648 SPECTRUMTYPE: Centroid | |
3649 FORMULA: C11H18N4O2 | |
3650 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N | |
3651 SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C | |
3652 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3653 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3654 IONIZATION: EI+ | |
3655 LICENSE: CC BY-NC | |
3656 COMPOUND_NAME: Pirimicarb | |
3657 RETENTION_TIME: None | |
3658 RETENTION_INDEX: 1829.6 | |
3659 PRECURSOR_MZ: 238.1422 | |
3660 ADDUCT: [M]+ | |
3661 COLLISION_ENERGY: 70eV | |
3662 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3663 CHARGE: 1 | |
3664 PARENT_MASS: 237.134924 | |
3665 NUM PEAKS: 3 | |
3666 72.04431 0.11150547642532231 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" | |
3667 166.09738 1.0 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" | |
3668 238.1422 0.1533218087132717 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" | |
3669 | |
3670 SCANNUMBER: -1 | |
3671 IONMODE: positive | |
3672 SPECTRUMTYPE: Centroid | |
3673 FORMULA: C20H23NO3 | |
3674 INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N | |
3675 SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 | |
3676 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3677 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3678 IONIZATION: EI+ | |
3679 LICENSE: CC BY-NC | |
3680 COMPOUND_NAME: Benalaxyl | |
3681 RETENTION_TIME: None | |
3682 RETENTION_INDEX: 2388.6 | |
3683 PRECURSOR_MZ: 325.16748 | |
3684 ADDUCT: [M]+ | |
3685 COLLISION_ENERGY: 70eV | |
3686 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3687 CHARGE: 1 | |
3688 PARENT_MASS: 324.160204 | |
3689 NUM PEAKS: 9 | |
3690 91.05426 0.22138271111950902 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" | |
3691 148.11203 1.0 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" | |
3692 149.11537 0.1093025842571651 | |
3693 176.10707 0.25571026608033676 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" | |
3694 204.10211 0.12276655701565245 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" | |
3695 206.11768 0.21344870912053093 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" | |
3696 207.12549 0.11449717796185789 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" | |
3697 234.11256 0.1012714124651347 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" | |
3698 266.15402 0.10359642405908875 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" | |
3699 | |
3700 SCANNUMBER: -1 | |
3701 IONMODE: positive | |
3702 SPECTRUMTYPE: Centroid | |
3703 FORMULA: C18H18ClNO5 | |
3704 INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N | |
3705 SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 | |
3706 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3707 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3708 IONIZATION: EI+ | |
3709 LICENSE: CC BY-NC | |
3710 COMPOUND_NAME: Benzoximate | |
3711 RETENTION_TIME: None | |
3712 RETENTION_INDEX: 1925.6 | |
3713 PRECURSOR_MZ: 344.98682 | |
3714 ADDUCT: [M]+ | |
3715 COLLISION_ENERGY: 70eV | |
3716 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3717 CHARGE: 1 | |
3718 PARENT_MASS: 343.97954400000003 | |
3719 NUM PEAKS: 6 | |
3720 140.97365 0.10227554773894681 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" | |
3721 183.99214 0.3394309021913436 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" | |
3722 185.98914 0.1020113493797883 | |
3723 199.01553 1.0 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" | |
3724 200.01884 0.10184204428449267 | |
3725 201.01256 0.3140141716969388 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" | |
3726 | |
3727 SCANNUMBER: -1 | |
3728 IONMODE: positive | |
3729 SPECTRUMTYPE: Centroid | |
3730 FORMULA: C18H12Cl2N2O | |
3731 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N | |
3732 SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl | |
3733 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3734 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3735 IONIZATION: EI+ | |
3736 LICENSE: CC BY-NC | |
3737 COMPOUND_NAME: Boscalid | |
3738 RETENTION_TIME: None | |
3739 RETENTION_INDEX: 2830.2 | |
3740 PRECURSOR_MZ: 342.03207 | |
3741 ADDUCT: [M]+ | |
3742 COLLISION_ENERGY: 70eV | |
3743 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3744 CHARGE: 1 | |
3745 PARENT_MASS: 341.024794 | |
3746 NUM PEAKS: 10 | |
3747 111.99476 0.3160822892636347 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" | |
3748 113.99184 0.12400786728746356 | |
3749 139.98964 1.0 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" | |
3750 141.98671 0.3051085037835564 | |
3751 166.06508 0.11609455578038365 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" | |
3752 167.07283 0.14631701355122276 | |
3753 204.03365 0.1062940767850939 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" | |
3754 307.06305 0.13979341011406635 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" | |
3755 342.03207 0.4581508119249985 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" | |
3756 344.02899 0.2984238654054973 | |
3757 | |
3758 SCANNUMBER: -1 | |
3759 IONMODE: positive | |
3760 SPECTRUMTYPE: Centroid | |
3761 FORMULA: C20H18ClF3N2O6 | |
3762 INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N | |
3763 SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl | |
3764 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3765 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3766 IONIZATION: EI+ | |
3767 LICENSE: CC BY-NC | |
3768 COMPOUND_NAME: Butafenacil | |
3769 RETENTION_TIME: None | |
3770 RETENTION_INDEX: 2741.7 | |
3771 PRECURSOR_MZ: 474.08041 | |
3772 ADDUCT: [M]+ | |
3773 COLLISION_ENERGY: 70eV | |
3774 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3775 CHARGE: 1 | |
3776 PARENT_MASS: 473.073134 | |
3777 NUM PEAKS: 5 | |
3778 179.98451 0.37049869248193085 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" | |
3779 181.98148 0.11965460952179899 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" | |
3780 331.00891 1.0 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" | |
3781 332.0123 0.13923764545821748 | |
3782 333.00571 0.32110895205296974 | |
3783 | |
3784 SCANNUMBER: -1 | |
3785 IONMODE: positive | |
3786 SPECTRUMTYPE: Centroid | |
3787 FORMULA: C15H17ClN4 | |
3788 INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N | |
3789 SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl | |
3790 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3791 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3792 IONIZATION: EI+ | |
3793 LICENSE: CC BY-NC | |
3794 COMPOUND_NAME: Myclobutanil | |
3795 RETENTION_TIME: None | |
3796 RETENTION_INDEX: 2197.7 | |
3797 PRECURSOR_MZ: 288.11359 | |
3798 ADDUCT: [M]+ | |
3799 COLLISION_ENERGY: 70eV | |
3800 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3801 CHARGE: 1 | |
3802 PARENT_MASS: 287.106314 | |
3803 NUM PEAKS: 16 | |
3804 82.03995 0.1146431042219639 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" | |
3805 125.0152 0.2626570540410046 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" | |
3806 127.01221 0.10794490477356834 | |
3807 128.04938 0.16740667542899787 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" | |
3808 137.0152 0.161972384205126 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" | |
3809 150.01045 0.5049080294895553 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" | |
3810 152.03859 0.470306270279257 | |
3811 154.03566 0.10749242930383439 | |
3812 163.01825 0.1302588500595169 | |
3813 164.026 0.14877878559820573 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" | |
3814 179.02441 1.0 | |
3815 179.06207 0.30353192723485456 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" | |
3816 180.0277 0.1128520078818985 | |
3817 181.02135 0.3269512460383307 | |
3818 206.07307 0.10884834262370184 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" | |
3819 245.05876 0.20821515796837928 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" | |
3820 | |
3821 SCANNUMBER: -1 | |
3822 IONMODE: positive | |
3823 SPECTRUMTYPE: Centroid | |
3824 FORMULA: C14H18N2O4 | |
3825 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N | |
3826 SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O | |
3827 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3828 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3829 IONIZATION: EI+ | |
3830 LICENSE: CC BY-NC | |
3831 COMPOUND_NAME: Oxadixyl | |
3832 RETENTION_TIME: None | |
3833 RETENTION_INDEX: 2295.7 | |
3834 PRECURSOR_MZ: 278.12595 | |
3835 ADDUCT: [M]+ | |
3836 COLLISION_ENERGY: 70eV | |
3837 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3838 CHARGE: 1 | |
3839 PARENT_MASS: 277.118674 | |
3840 NUM PEAKS: 12 | |
3841 77.03852 0.13491172110709232 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" | |
3842 91.05418 0.43739512183683593 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" | |
3843 103.05415 0.13115067055422935 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" | |
3844 105.06986 0.3145969532611619 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" | |
3845 117.06985 0.11243884402649401 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" | |
3846 118.0651 0.23552649889106986 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" | |
3847 120.05232 0.3526092775444884 | |
3848 131.07288 0.12458339540776286 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" | |
3849 132.08066 1.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" | |
3850 133.08403 0.1736467175870348 | |
3851 163.09906 0.29109583512344017 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" | |
3852 233.09195 0.19269210401593476 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" | |
3853 | |
3854 SCANNUMBER: -1 | |
3855 IONMODE: positive | |
3856 SPECTRUMTYPE: Centroid | |
3857 FORMULA: C18H16F3NO4 | |
3858 INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N | |
3859 SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC | |
3860 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3861 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3862 IONIZATION: EI+ | |
3863 LICENSE: CC BY-NC | |
3864 COMPOUND_NAME: Picoxystrobin | |
3865 RETENTION_TIME: None | |
3866 RETENTION_INDEX: 2105.4 | |
3867 PRECURSOR_MZ: 367.1023 | |
3868 ADDUCT: [M]+ | |
3869 COLLISION_ENERGY: 70eV | |
3870 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3871 CHARGE: 1 | |
3872 PARENT_MASS: 366.095024 | |
3873 NUM PEAKS: 14 | |
3874 103.05417 0.22464633654973182 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" | |
3875 115.05418 0.2668501365558012 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" | |
3876 117.06979 0.19116384963468105 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" | |
3877 129.03339 0.11717838827798473 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" | |
3878 131.04907 0.16890527657544951 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" | |
3879 145.06473 1.0 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" | |
3880 146.06805 0.13516674440333543 | |
3881 146.07242 0.2534622947443969 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" | |
3882 172.0518 0.1254837592791993 | |
3883 173.05965 0.23370146495144556 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" | |
3884 189.05454 0.15358406271761718 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" | |
3885 204.07812 0.17790941376202443 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" | |
3886 303.05005 0.411856858432362 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" | |
3887 335.07614 0.4918770105411724 | |
3888 | |
3889 SCANNUMBER: -1 | |
3890 IONMODE: positive | |
3891 SPECTRUMTYPE: Centroid | |
3892 FORMULA: C19H30O5 | |
3893 INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N | |
3894 SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 | |
3895 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3896 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3897 IONIZATION: EI+ | |
3898 LICENSE: CC BY-NC | |
3899 COMPOUND_NAME: Piperonyl butoxide | |
3900 RETENTION_TIME: None | |
3901 RETENTION_INDEX: 2431.9 | |
3902 PRECURSOR_MZ: 338.20828 | |
3903 ADDUCT: [M]+ | |
3904 COLLISION_ENERGY: 70eV | |
3905 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3906 CHARGE: 1 | |
3907 PARENT_MASS: 337.201004 | |
3908 NUM PEAKS: 8 | |
3909 118.07756 0.10336478021372518 | |
3910 119.08542 0.12974179826433763 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" | |
3911 131.04904 0.1165863594791515 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" | |
3912 147.08028 0.11549313272147553 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" | |
3913 149.05957 0.21192795901079908 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" | |
3914 161.05957 0.1329130154446775 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" | |
3915 176.08305 1.0 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" | |
3916 177.09068 0.28225707695843666 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" | |
3917 | |
3918 SCANNUMBER: -1 | |
3919 IONMODE: positive | |
3920 SPECTRUMTYPE: Centroid | |
3921 FORMULA: C10H19N5O | |
3922 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N | |
3923 SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C | |
3924 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3925 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3926 IONIZATION: EI+ | |
3927 LICENSE: CC BY-NC | |
3928 COMPOUND_NAME: Terbumeton | |
3929 RETENTION_TIME: None | |
3930 RETENTION_INDEX: 1721.0 | |
3931 PRECURSOR_MZ: 225.15813 | |
3932 ADDUCT: [M]+ | |
3933 COLLISION_ENERGY: 70eV | |
3934 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3935 CHARGE: 1 | |
3936 PARENT_MASS: 224.150854 | |
3937 NUM PEAKS: 9 | |
3938 111.05381 0.1320447030548559 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" | |
3939 126.06599 0.15943206250305633 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" | |
3940 141.06429 0.16287312391443048 | |
3941 154.07208 0.5409097402780192 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" | |
3942 168.08786 0.19238015106006923 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" | |
3943 169.09558 0.9703220582537293 | |
3944 170.09889 0.11011684736634435 | |
3945 210.13466 1.0 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" | |
3946 211.13805 0.11438598953741325 | |
3947 | |
3948 SCANNUMBER: -1 | |
3949 IONMODE: positive | |
3950 SPECTRUMTYPE: Centroid | |
3951 FORMULA: C23H22O6 | |
3952 INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N | |
3953 SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC | |
3954 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3955 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3956 IONIZATION: EI+ | |
3957 LICENSE: CC BY-NC | |
3958 COMPOUND_NAME: Rotenone | |
3959 RETENTION_TIME: None | |
3960 RETENTION_INDEX: 3213.7 | |
3961 PRECURSOR_MZ: 394.1413 | |
3962 ADDUCT: [M]+ | |
3963 COLLISION_ENERGY: 70eV | |
3964 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3965 CHARGE: 1 | |
3966 PARENT_MASS: 393.134024 | |
3967 NUM PEAKS: 6 | |
3968 95.08548 0.17374795332297266 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" | |
3969 177.05456 0.20310229603941682 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" | |
3970 191.07013 0.5967481081795467 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" | |
3971 192.07793 1.0 | |
3972 193.08139 0.10202417831586139 | |
3973 394.1413 0.18223996385450283 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" | |
3974 | |
3975 SCANNUMBER: -1 | |
3976 IONMODE: positive | |
3977 SPECTRUMTYPE: Centroid | |
3978 FORMULA: C14H14Cl2N2O | |
3979 INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N | |
3980 SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl | |
3981 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
3982 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
3983 IONIZATION: EI+ | |
3984 LICENSE: CC BY-NC | |
3985 COMPOUND_NAME: Enilconazole | |
3986 RETENTION_TIME: None | |
3987 RETENTION_INDEX: 2158.3 | |
3988 PRECURSOR_MZ: 296.04837 | |
3989 ADDUCT: [M]+ | |
3990 COLLISION_ENERGY: 70eV | |
3991 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
3992 CHARGE: 1 | |
3993 PARENT_MASS: 295.041094 | |
3994 NUM PEAKS: 9 | |
3995 158.97618 0.20912055348292075 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" | |
3996 160.97324 0.127487536395986 | |
3997 171.98398 0.10908833040057844 | |
3998 172.95552 1.0 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" | |
3999 173.95883 0.14452908038919451 | |
4000 174.95252 0.6364357500451733 | |
4001 176.94954 0.1058126554053133 | |
4002 215.00235 0.44429322250835956 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" | |
4003 216.9995 0.294384250540701 | |
4004 | |
4005 SCANNUMBER: -1 | |
4006 IONMODE: positive | |
4007 SPECTRUMTYPE: Centroid | |
4008 FORMULA: C8H6N2OS2 | |
4009 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N | |
4010 SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 | |
4011 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4012 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4013 IONIZATION: EI+ | |
4014 LICENSE: CC BY-NC | |
4015 COMPOUND_NAME: Acibenzolar-S-methyl | |
4016 RETENTION_TIME: None | |
4017 RETENTION_INDEX: 1900.6 | |
4018 PRECURSOR_MZ: 189.06958 | |
4019 ADDUCT: [M]+ | |
4020 COLLISION_ENERGY: 70eV | |
4021 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4022 CHARGE: 1 | |
4023 PARENT_MASS: 188.062304 | |
4024 NUM PEAKS: 10 | |
4025 106.9949 0.32495555626069583 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" | |
4026 108.00269 0.11435555241654409 | |
4027 134.98975 0.3732292876138588 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" | |
4028 135.9976 0.21920993697297164 | |
4029 138.9669 0.20580547659690668 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" | |
4030 152.98254 0.3157339139594683 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" | |
4031 166.96188 0.2043447842424354 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" | |
4032 180.97748 1.0 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" | |
4033 181.98511 0.5385390995154208 | |
4034 182.97327 0.1311729769327013 | |
4035 | |
4036 SCANNUMBER: -1 | |
4037 IONMODE: positive | |
4038 SPECTRUMTYPE: Centroid | |
4039 FORMULA: C13H24N4O3S | |
4040 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N | |
4041 SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C | |
4042 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4043 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4044 IONIZATION: EI+ | |
4045 LICENSE: CC BY-NC | |
4046 COMPOUND_NAME: Bupirimate | |
4047 RETENTION_TIME: None | |
4048 RETENTION_INDEX: 2206.2 | |
4049 PRECURSOR_MZ: 316.15631 | |
4050 ADDUCT: [M]+ | |
4051 COLLISION_ENERGY: 70eV | |
4052 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4053 CHARGE: 1 | |
4054 PARENT_MASS: 315.14903400000003 | |
4055 NUM PEAKS: 16 | |
4056 96.04433 0.15366304012116075 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" | |
4057 108.01128 0.10772456244940092 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" | |
4058 109.076 0.14274641304448205 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" | |
4059 138.10248 0.20519399265114055 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" | |
4060 150.10251 0.22129058059273138 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" | |
4061 164.08185 0.1503083914699053 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" | |
4062 165.10226 0.13892422630218568 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" | |
4063 166.09743 0.42540797354328513 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" | |
4064 192.14941 0.12055548942972974 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" | |
4065 193.14471 0.7284656972848622 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" | |
4066 194.148 0.1070868985699378 | |
4067 208.14435 1.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" | |
4068 209.14763 0.15107895970850824 | |
4069 230.05931 0.11174337376471542 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" | |
4070 273.10129 0.694472245793799 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" | |
4071 316.15631 0.22571482587758948 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" | |
4072 | |
4073 SCANNUMBER: -1 | |
4074 IONMODE: positive | |
4075 SPECTRUMTYPE: Centroid | |
4076 FORMULA: C16H23N3OS | |
4077 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N | |
4078 SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 | |
4079 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4080 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4081 IONIZATION: EI+ | |
4082 LICENSE: CC BY-NC | |
4083 COMPOUND_NAME: Buprofezin | |
4084 RETENTION_TIME: None | |
4085 RETENTION_INDEX: 2197.8 | |
4086 PRECURSOR_MZ: 305.15527 | |
4087 ADDUCT: [M]+ | |
4088 COLLISION_ENERGY: 70eV | |
4089 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4090 CHARGE: 1 | |
4091 PARENT_MASS: 304.147994 | |
4092 NUM PEAKS: 22 | |
4093 77.03848 0.27626739122114724 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" | |
4094 83.06027 0.47863662092123366 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" | |
4095 84.04433 0.18401959036586274 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" | |
4096 91.05416 0.10705221948944793 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
4097 100.02142 0.33851121881061874 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" | |
4098 104.04937 0.5338234198085178 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" | |
4099 105.0572 0.9634476667009103 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" | |
4100 106.06498 0.6809277197986475 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" | |
4101 107.07278 0.10091941572345667 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" | |
4102 115.03233 0.313505427612032 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" | |
4103 116.0527 0.15747427197080027 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" | |
4104 119.03644 0.3339994722455549 | |
4105 131.07619 0.22633643237995096 | |
4106 140.1306 0.11622578020034526 | |
4107 157.07927 0.16554881426467893 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" | |
4108 171.09488 0.44964013995564445 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" | |
4109 172.10262 0.49321296704757644 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" | |
4110 175.08643 1.0 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" | |
4111 176.08974 0.11057296608069808 | |
4112 190.10986 0.15803959366936385 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" | |
4113 248.09746 0.14830866786317864 | |
4114 249.10548 0.2649070487447703 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" | |
4115 | |
4116 SCANNUMBER: -1 | |
4117 IONMODE: positive | |
4118 SPECTRUMTYPE: Centroid | |
4119 FORMULA: C12H13NO2S | |
4120 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N | |
4121 SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 | |
4122 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4123 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4124 IONIZATION: EI+ | |
4125 LICENSE: CC BY-NC | |
4126 COMPOUND_NAME: Carboxin | |
4127 RETENTION_TIME: None | |
4128 RETENTION_INDEX: 2221.0 | |
4129 PRECURSOR_MZ: 235.06619 | |
4130 ADDUCT: [M]+ | |
4131 COLLISION_ENERGY: 70eV | |
4132 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4133 CHARGE: 1 | |
4134 PARENT_MASS: 234.05891400000002 | |
4135 NUM PEAKS: 4 | |
4136 86.98994 0.23275434394540162 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" | |
4137 143.01614 1.0 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" | |
4138 218.03969 0.14487252430858777 | |
4139 235.06619 0.43433546004682727 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" | |
4140 | |
4141 SCANNUMBER: -1 | |
4142 IONMODE: positive | |
4143 SPECTRUMTYPE: Centroid | |
4144 FORMULA: C13H18O5S | |
4145 INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N | |
4146 SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C | |
4147 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4148 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4149 IONIZATION: EI+ | |
4150 LICENSE: CC BY-NC | |
4151 COMPOUND_NAME: Ethofumesate | |
4152 RETENTION_TIME: None | |
4153 RETENTION_INDEX: 1954.4 | |
4154 PRECURSOR_MZ: 286.08679 | |
4155 ADDUCT: [M]+ | |
4156 COLLISION_ENERGY: 70eV | |
4157 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4158 CHARGE: 1 | |
4159 PARENT_MASS: 285.079514 | |
4160 NUM PEAKS: 13 | |
4161 79.05419 0.1392834489952906 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" | |
4162 91.0542 0.1456948233889637 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" | |
4163 105.06984 0.29471655075385655 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" | |
4164 115.05416 0.14265948876449097 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" | |
4165 133.0647 0.3868381358475808 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" | |
4166 137.05962 0.565607729176301 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" | |
4167 161.0596 1.0 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" | |
4168 162.06293 0.1395183569693118 | |
4169 163.07518 0.1571750863529426 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" | |
4170 179.07016 0.3858738890199595 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" | |
4171 207.1015 0.9146502804597079 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" | |
4172 208.1048 0.1224932435932507 | |
4173 286.08679 0.294378369815484 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" | |
4174 | |
4175 SCANNUMBER: -1 | |
4176 IONMODE: positive | |
4177 SPECTRUMTYPE: Centroid | |
4178 FORMULA: C17H17N3OS | |
4179 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N | |
4180 SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 | |
4181 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
4182 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
4183 IONIZATION: EI+ | |
4184 LICENSE: CC BY-NC | |
4185 COMPOUND_NAME: Fenamidone | |
4186 RETENTION_TIME: None | |
4187 RETENTION_INDEX: 2516.1 | |
4188 PRECURSOR_MZ: 311.10815 | |
4189 ADDUCT: [M]+ | |
4190 COLLISION_ENERGY: 70eV | |
4191 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
4192 CHARGE: 1 | |
4193 PARENT_MASS: 310.10087400000003 | |
4194 NUM PEAKS: 10 | |
4195 77.03851 0.1341728006141734 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" | |
4196 91.04161 0.14196713486951465 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" | |
4197 103.05415 0.13231626786608644 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" | |
4198 206.07457 0.2477103476704148 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" | |
4199 210.11507 0.1254196447843151 | |
4200 237.10208 0.5638187350251782 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" | |
4201 238.10997 0.737876380592742 | |
4202 239.11317 0.12354824276317873 | |
4203 268.09 1.0 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" | |
4204 269.09351 0.15574634382295574 | |
4205 |