Mercurial > repos > recetox > matchms_fingerprint_similarity

comparison test-data/similarity/spec2vec/inp_filtered_library.msp @ 0:84af792d3a78 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:27:04 +0000
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-1:000000000000 0:84af792d3a78
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