Mercurial > repos > recetox > matchms_fingerprint_similarity

comparison test-data/similarity/recetox_gc-ei_ms_20201028.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 NAME: Perylene
2 SCANNUMBER: -1
3 RETENTIONTIME: -1
4 RETENTIONINDEX: 2886.9
5 PRECURSORMZ: 252.09323
6 PRECURSORTYPE: [M]+
7 IONMODE: Positive
8 SPECTRUMTYPE: Centroid
9 FORMULA: C20H12
10 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
11 INCHI:
12 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14 COLLISIONENERGY: 70eV
15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16 INSTRUMENTTYPE: GC-EI-Orbitrap
17 IONIZATION: EI+
18 LICENSE: CC BY-NC
19 COMMENT:
20 Num Peaks: 19
21 112.03071 49892
22 113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
23 124.03076 100146
24 124.53242 24923
25 125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
26 125.54019 49039
27 126.04636 131679
28 126.54804 36313
29 222.04645 28905
30 224.06192 55632
31 226.04175 37413
32 246.04646 23286
33 248.06204 140007
34 249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
35 250.07765 641789
36 251.07967 137600
37 252.09323 1955166 "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"
38 253.09656 402252
39 254.09985 39987
40
41 NAME: Phenanthrene
42 SCANNUMBER: -1
43 RETENTIONTIME: -1
44 RETENTIONINDEX: 1832.9
45 PRECURSORMZ: 178.0775
46 PRECURSORTYPE: [M]+
47 IONMODE: Positive
48 SPECTRUMTYPE: Centroid
49 FORMULA: C14H10
50 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
51 INCHI:
52 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
53 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
54 COLLISIONENERGY: 70eV
55 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
56 INSTRUMENTTYPE: GC-EI-Orbitrap
57 IONIZATION: EI+
58 LICENSE: CC BY-NC
59 COMMENT:
60 Num Peaks: 19
61 74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
62 75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
63 76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
64 87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
65 88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
66 89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
67 98.01511 150478
68 150.04633 868927
69 151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
70 152.0619 2275502
71 153.06528 276320
72 169.06468 272559
73 174.04636 365846
74 175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
75 176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
76 177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
77 178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
78 179.08078 2250119
79 180.08412 138203
80
81 NAME: Anthracene
82 SCANNUMBER: -1
83 RETENTIONTIME: -1
84 RETENTIONINDEX: 1844.4
85 PRECURSORMZ: 178.07754
86 PRECURSORTYPE: [M]+
87 IONMODE: Positive
88 SPECTRUMTYPE: Centroid
89 FORMULA: C14H10
90 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
91 INCHI:
92 SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
93 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
94 COLLISIONENERGY: 70eV
95 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
96 INSTRUMENTTYPE: GC-EI-Orbitrap
97 IONIZATION: EI+
98 LICENSE: CC BY-NC
99 COMMENT:
100 Num Peaks: 21
101 74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
102 75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
103 76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
104 87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
105 88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
106 89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
107 91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
108 126.04636 128356
109 149.04478 126331
110 150.04637 641829
111 151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
112 152.06195 1369833
113 153.06534 175290
114 169.06471 228827
115 174.04639 255716
116 175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
117 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
118 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
119 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
120 179.08081 1778803
121 180.08418 132922
122
123 NAME: Acenaphthene
124 SCANNUMBER: -1
125 RETENTIONTIME: -1
126 RETENTIONINDEX: 1528.3
127 PRECURSORMZ: 154.07741
128 PRECURSORTYPE: [M]+
129 IONMODE: Positive
130 SPECTRUMTYPE: Centroid
131 FORMULA: C12H10
132 INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
133 INCHI:
134 SMILES: C1CC2=C3C1=CC=CC3=CC=C2
135 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
136 COLLISIONENERGY: 70eV
137 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
138 INSTRUMENTTYPE: GC-EI-Orbitrap
139 IONIZATION: EI+
140 LICENSE: CC BY-NC
141 COMMENT:
142 Num Peaks: 18
143 74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
144 75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
145 76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
146 76.53242 205544
147 86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
148 87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
149 98.01508 227977
150 126.04635 562426
151 150.04636 1619866
152 151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
153 152.06194 9114349
154 153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155 154.07741 12248891 "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"
156 155.0808 1483779
157 165.06972 206834
158 167.08536 417705
159 169.06462 800183
160 179.0602 516826
161
162 NAME: Fluoranthene
163 SCANNUMBER: -1
164 RETENTIONTIME: -1
165 RETENTIONINDEX: 2102.7
166 PRECURSORMZ: 202.07756
167 PRECURSORTYPE: [M]+
168 IONMODE: Positive
169 SPECTRUMTYPE: Centroid
170 FORMULA: C16H10
171 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
172 INCHI:
173 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
174 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
175 COLLISIONENERGY: 70eV
176 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
177 INSTRUMENTTYPE: GC-EI-Orbitrap
178 IONIZATION: EI+
179 LICENSE: CC BY-NC
180 COMMENT:
181 Num Peaks: 17
182 75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
183 87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
184 88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
185 99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
186 100.03078 376079
187 101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
188 150.04642 86059
189 174.04634 246963
190 176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
191 198.0464 244370
192 199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
193 200.06207 1958890
194 201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
195 202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
196 203.08084 1377015
197 204.08421 98067
198 219.08043 186623
199
200 NAME: Pyrene
201 SCANNUMBER: -1
202 RETENTIONTIME: -1
203 RETENTIONINDEX: 2154.5
204 PRECURSORMZ: 202.07759
205 PRECURSORTYPE: [M]+
206 IONMODE: Positive
207 SPECTRUMTYPE: Centroid
208 FORMULA: C16H10
209 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
210 INCHI:
211 SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
212 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
213 COLLISIONENERGY: 70eV
214 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
215 INSTRUMENTTYPE: GC-EI-Orbitrap
216 IONIZATION: EI+
217 LICENSE: CC BY-NC
218 COMMENT:
219 Num Peaks: 16
220 87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
221 88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
222 99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
223 100.0308 508914
224 101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
225 101.54032 82430
226 150.04637 80741
227 174.04631 212706
228 198.04643 262925
229 199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
230 200.06209 1960712
231 201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
232 202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
233 203.08086 1335645
234 204.0843 121774
235 219.08044 182944
236
237 NAME: para-Terphenyl
238 SCANNUMBER: -1
239 RETENTIONTIME: -1
240 RETENTIONINDEX: 2207.5
241 PRECURSORMZ: 230.10886
242 PRECURSORTYPE: [M]+
243 IONMODE: Positive
244 SPECTRUMTYPE: Centroid
245 FORMULA: C18H14
246 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
247 INCHI:
248 SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
249 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
250 COLLISIONENERGY: 70eV
251 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
252 INSTRUMENTTYPE: GC-EI-Orbitrap
253 IONIZATION: EI+
254 LICENSE: CC BY-NC
255 COMMENT:
256 Num Peaks: 25
257 88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
258 101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
259 113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
260 115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
261 128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
262 151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
263 152.06195 961184
264 153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
265 176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
266 189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
267 200.0619 342984
268 201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
269 202.07758 1292332
270 203.08093 374439
271 213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
272 215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
273 216.08881 217320
274 224.062 181393
275 226.07771 1503774
276 227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
277 228.09344 2885510
278 229.10123 1791323
279 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
280 231.11214 3536976
281 232.11542 320231
282
283 NAME: Benzo[b]naphtho[2,1-d]thiophene
284 SCANNUMBER: -1
285 RETENTIONTIME: -1
286 RETENTIONINDEX: 2419.3
287 PRECURSORMZ: 234.04965
288 PRECURSORTYPE: [M]+
289 IONMODE: Positive
290 SPECTRUMTYPE: Centroid
291 FORMULA: C16H10S
292 INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
293 INCHI:
294 SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
295 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
296 COLLISIONENERGY: 70eV
297 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
298 INSTRUMENTTYPE: GC-EI-Orbitrap
299 IONIZATION: EI+
300 LICENSE: CC BY-NC
301 COMMENT:
302 Num Peaks: 23
303 91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
304 93.52686 61653
305 94.53469 76638
306 104.01679 126871
307 116.01675 112547
308 117.02459 99108
309 162.04623 54491
310 163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
311 164.06198 56321
312 187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
313 188.06189 200750
314 189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
315 190.07306 77884
316 200.06189 135620
317 201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
318 202.07758 425058
319 203.08086 72058
320 226.07762 63460
321 232.03409 769638
322 233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
323 234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
324 235.05304 725574
325 236.04547 251450
326
327 NAME: 2,3-Benzofluorene
328 SCANNUMBER: -1
329 RETENTIONTIME: -1
330 RETENTIONINDEX: 2257.5
331 PRECURSORMZ: 216.09326
332 PRECURSORTYPE: [M]+
333 IONMODE: Positive
334 SPECTRUMTYPE: Centroid
335 FORMULA: C17H12
336 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
337 INCHI:
338 SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
339 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
340 COLLISIONENERGY: 70eV
341 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
342 INSTRUMENTTYPE: GC-EI-Orbitrap
343 IONIZATION: EI+
344 LICENSE: CC BY-NC
345 COMMENT:
346 Num Peaks: 21
347 93.52689 122035
348 94.53471 241743
349 95.03638 42130
350 105.52688 47526
351 106.53471 171653
352 107.03639 60004
353 107.5425 180288
354 108.03385 97471
355 163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
356 187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
357 188.06201 86262
358 189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
359 190.07321 37778
360 211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
361 212.06215 60813
362 213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
363 214.07317 202222
364 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
365 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
366 217.09671 444170
367 218.09999 37976
368
369 NAME: Benzofluoranthene
370 SCANNUMBER: -1
371 RETENTIONTIME: -1
372 RETENTIONINDEX: 2770
373 PRECURSORMZ: 252.09328
374 PRECURSORTYPE: [M]+
375 IONMODE: Positive
376 SPECTRUMTYPE: Centroid
377 FORMULA: C20H12
378 INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
379 INCHI:
380 SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
381 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
382 COLLISIONENERGY: 70eV
383 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
384 INSTRUMENTTYPE: GC-EI-Orbitrap
385 IONIZATION: EI+
386 LICENSE: CC BY-NC
387 COMMENT:
388 Num Peaks: 16
389 112.03078 92832
390 113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
391 124.03081 93226
392 126.04643 123459
393 126.5481 43989
394 222.04648 29360
395 223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
396 224.06206 107836
397 225.04291 45245
398 225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
399 226.07773 74947
400 249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
401 250.07774 435201
402 252.09328 2652227 "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"
403 253.0966 577732
404 254.09994 44174
405
406 NAME: Benzo(k)fluoranthene
407 SCANNUMBER: -1
408 RETENTIONTIME: -1
409 RETENTIONINDEX: 2777.2
410 PRECURSORMZ: 252.09329
411 PRECURSORTYPE: [M]+
412 IONMODE: Positive
413 SPECTRUMTYPE: Centroid
414 FORMULA: C20H12
415 INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
416 INCHI:
417 SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
418 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
419 COLLISIONENERGY: 70eV
420 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
421 INSTRUMENTTYPE: GC-EI-Orbitrap
422 IONIZATION: EI+
423 LICENSE: CC BY-NC
424 COMMENT:
425 Num Peaks: 18
426 112.03078 43044
427 113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
428 124.03078 45022
429 125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
430 126.04642 94362
431 126.5481 27102
432 222.04645 16068
433 224.06206 60746
434 225.04289 19883
435 225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
436 226.07776 28424
437 248.06213 85720
438 249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
439 250.07776 357881
440 251.08008 71136
441 252.09329 1507960 "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"
442 253.09663 333537
443 254.09987 34334
444
445 NAME: Indeno[1,2,3-cd]pyrene
446 SCANNUMBER: -1
447 RETENTIONTIME: -1
448 RETENTIONINDEX: 3177
449 PRECURSORMZ: 276.09332
450 PRECURSORTYPE: [M]+
451 IONMODE: Positive
452 SPECTRUMTYPE: Centroid
453 FORMULA: C22H12
454 INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
455 INCHI:
456 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2
457 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
458 COLLISIONENERGY: 70eV
459 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
460 INSTRUMENTTYPE: GC-EI-Orbitrap
461 IONIZATION: EI+
462 LICENSE: CC BY-NC
463 COMMENT:
464 Num Peaks: 22
465 95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
466 124.03075 22679
467 125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
468 136.03075 39462
469 136.53239 12619
470 137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
471 137.54018 11865
472 138.04637 50505
473 138.54802 24913
474 225.04285 90200
475 227.02208 36290
476 239.09486 10575
477 248.06212 22915
478 265.01981 10364
479 266.99915 13104
480 272.06207 55232
481 273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
482 274.07782 190377
483 275.08582 65296
484 276.09332 1030151 "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"
485 277.09662 241507
486 300.06079 11698
487
488 NAME: Dibenzanthracene
489 SCANNUMBER: -1
490 RETENTIONTIME: -1
491 RETENTIONINDEX: 3190.5
492 PRECURSORMZ: 278.10898
493 PRECURSORTYPE: [M]+
494 IONMODE: Positive
495 SPECTRUMTYPE: Centroid
496 FORMULA: C22H14
497 INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
498 INCHI:
499 SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
500 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
501 COLLISIONENERGY: 70eV
502 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
503 INSTRUMENTTYPE: GC-EI-Orbitrap
504 IONIZATION: EI+
505 LICENSE: CC BY-NC
506 COMMENT:
507 Num Peaks: 22
508 112.03078 35542
509 113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
510 124.03078 50346
511 125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
512 126.04641 48964
513 137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
514 137.54018 35297
515 138.04643 203273
516 138.54787 45930
517 139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
518 139.55591 42422
519 209.01161 45566
520 248.06212 52585
521 250.07777 82835
522 252.09337 49835
523 274.07788 170654
524 275.08099 59949
525 276.09341 448922
526 277.0958 79173
527 278.10898 3045891 "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"
528 279.11237 717099
529 280.11584 67309
530
531 NAME: Dicofol
532 SCANNUMBER: -1
533 RETENTIONTIME: -1
534 RETENTIONINDEX: 2379.7
535 PRECURSORMZ: 360.62118
536 PRECURSORTYPE: [M]+
537 IONMODE: Positive
538 SPECTRUMTYPE: Centroid
539 FORMULA: C14H9Cl5O
540 INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
541 INCHI:
542 SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
543 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
544 COLLISIONENERGY: 70eV
545 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
546 INSTRUMENTTYPE: GC-EI-Orbitrap
547 IONIZATION: EI+
548 LICENSE: CC BY-NC
549 COMMENT:
550 Num Peaks: 68
551 70.07758 1205
552 73.04679 1618
553 74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
554 75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
555 78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
556 79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
557 79.92561 4789
558 81.52682 3711
559 81.92353 1082
560 82.53467 1126
561 88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
562 93.9413 1127
563 95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
564 95.08553 2939
565 98.01522 1558
566 103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
567 104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
568 106.07768 1781
569 107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
570 112.00734 1397
571 116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
572 118.99774 1106
573 119.08553 1127
574 120.97711 1315
575 121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
576 123.11658 1300
577 126.04638 2864
578 129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
579 133.01318 2948
580 135.0625 2520
581 135.1167 2172
582 138.99445 45070 "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"
583 139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
584 140.9915 26059
585 142.00615 1749
586 147.08018 2601
587 150.04419 2930
588 153.00326 1740
589 155.08543 1849
590 159.11668 1461
591 163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
592 164.06198 9135
593 168.08856 1454
594 169.03448 2253
595 171.95169 1244
596 175.14772 1364
597 176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
598 196.97522 1360
599 199.03062 14723 "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"
600 221.08421 2564
601 223.06361 1133
602 225.04277 7546
603 228.02126 3568
604 229.00108 2533
605 230.99824 1117
606 251.00234 104885 "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"
607 251.85996 1664
608 252.99939 65587
609 254.00272 10181
610 265.0195 1496
611 266.99884 2730
612 281.05069 2669
613 299.06149 3239
614 324.98612 1665
615 359.02802 1144
616 360.0278 1064
617 387.00278 1743
618 401.05405 1386
619
620 NAME: Benzophenone
621 SCANNUMBER: -1
622 RETENTIONTIME: -1
623 RETENTIONINDEX: 1659.6
624 PRECURSORMZ: 182.07237
625 PRECURSORTYPE: [M]+
626 IONMODE: Positive
627 SPECTRUMTYPE: Centroid
628 FORMULA: C13H10O
629 INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
630 INCHI:
631 SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
632 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
633 COLLISIONENERGY: 70eV
634 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
635 INSTRUMENTTYPE: GC-EI-Orbitrap
636 IONIZATION: EI+
637 LICENSE: CC BY-NC
638 COMMENT:
639 Num Peaks: 26
640 71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
641 74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
642 75.02605 76412
643 76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
644 77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
645 78.04192 184114
646 95.04913 741441 "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"
647 96.05244 51218
648 105.03347 4731062 "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"
649 106.0368 312683
650 107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
651 126.04633 59227
652 143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
653 151.02399 81842
654 152.0619 408670
655 153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
656 154.07753 163239
657 165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
658 169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
659 171.11665 96789
660 181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
661 182.07237 3111469 "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"
662 183.07573 414740
663 223.06351 69496
664 227.02197 62326
665 299.06146 94478
666
667 NAME: 4-Methylbenzophenone
668 SCANNUMBER: -1
669 RETENTIONTIME: -1
670 RETENTIONINDEX: 1786.6
671 PRECURSORMZ: 196.08788
672 PRECURSORTYPE: [M]+
673 IONMODE: Positive
674 SPECTRUMTYPE: Centroid
675 FORMULA: C14H12O
676 INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
677 INCHI:
678 SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
679 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
680 COLLISIONENERGY: 70eV
681 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
682 INSTRUMENTTYPE: GC-EI-Orbitrap
683 IONIZATION: EI+
684 LICENSE: CC BY-NC
685 COMMENT:
686 Num Peaks: 25
687 77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
688 78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
689 89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
690 90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
691 91.05412 1468510 "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"
692 92.05748 110229
693 95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
694 96.03372 103955
695 105.03339 718545 "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"
696 106.03673 59021
697 109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
698 115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
699 119.04899 4571288 "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"
700 120.05232 387036
701 152.06174 206442
702 153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
703 164.06168 48032
704 165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
705 166.07284 70774
706 167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
707 181.06439 2728311 "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"
708 182.06775 379502
709 195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
710 196.08788 789222 "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"
711 197.09122 114580
712
713 NAME: 2,4,6-Tribromophenol
714 SCANNUMBER: -1
715 RETENTIONTIME: -1
716 RETENTIONINDEX: 1677.9
717 PRECURSORMZ: 327.77258
718 PRECURSORTYPE: [M]+
719 IONMODE: Positive
720 SPECTRUMTYPE: Centroid
721 FORMULA: C6H3Br3O
722 INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
723 INCHI:
724 SMILES: OC1=C(Br)C=C(Br)C=C1Br
725 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
726 COLLISIONENERGY: 70eV
727 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
728 INSTRUMENTTYPE: GC-EI-Orbitrap
729 IONIZATION: EI+
730 LICENSE: CC BY-NC
731 COMMENT:
732 Num Peaks: 85
733 72.08886 13064
734 74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
735 77.03856 32167
736 78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
737 79.05422 58824
738 80.91577 27550
739 81.06988 13820
740 82.07769 37606
741 83.08549 15743
742 86.10449 13020
743 90.01006 34871
744 91.05424 86976
745 92.06204 56863
746 93.0699 267355
747 94.04133 31807
748 95.08553 36179
749 96.09334 15184
750 97.10117 15355
751 107.0855 90059
752 108.09332 12041
753 109.10118 20245
754 110.10893 12902
755 111.11681 14800
756 115.92555 13025
757 116.04942 16767
758 116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
759 117.06982 16711
760 117.92346 10616
761 118.06501 26323
762 118.9314 17413
763 119.08547 15368
764 121.1011 12148
765 122.10892 58838
766 125.13243 20715
767 128.06198 9673
768 130.06497 10507
769 132.09325 8587
770 138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
771 139.92552 14985
772 140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
773 141.93677 35524
774 142.93132 228564
775 143.08545 6890
776 143.93459 18952
777 144.09325 7202
778 149.04477 10957
779 154.07745 7390
780 157.93604 20018
781 158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO"
782 159.93404 21665
783 160.9418 15633
784 169.10104 19041
785 169.93597 46905
786 171.93398 52591
787 184.12454 11352
788 185.13236 11329
789 194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
790 196.84166 17378
791 198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O"
792 209.01148 10219
793 209.13217 7603
794 219.85167 29381
795 220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
796 221.84961 51818
797 222.85744 116586
798 223.84756 31566
799 224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O"
800 225.04277 9999
801 247.84653 53226
802 248.85477 21335
803 249.84448 114206
804 250.85266 42020
805 251.84236 70157
806 252.8506 23418
807 253.8578 6994
808 300.768 16119
809 302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
810 327.77258 219979 "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"
811 328.77554 19358
812 329.77054 674159
813 330.77386 48668
814 331.76843 631579
815 332.77176 44568
816 333.76639 208218
817 334.76987 12847
818
819 NAME: 2,6-Dichloro-4-nitroaniline
820 SCANNUMBER: -1
821 RETENTIONTIME: -1
822 RETENTIONINDEX: 1755.7
823 PRECURSORMZ: 205.96413
824 PRECURSORTYPE: [M]+
825 IONMODE: Positive
826 SPECTRUMTYPE: Centroid
827 FORMULA: C6H4Cl2N2O2
828 INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
829 INCHI:
830 SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
831 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
832 COLLISIONENERGY: 70eV
833 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
834 INSTRUMENTTYPE: GC-EI-Orbitrap
835 IONIZATION: EI+
836 LICENSE: CC BY-NC
837 COMMENT:
838 Num Peaks: 94
839 70.07762 1519
840 72.08874 7534
841 72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
842 78.91771 2501
843 80.06195 1467
844 81.0698 14405
845 82.07758 1590
846 82.53455 1148
847 86.10443 6354
848 87.04401 3042
849 89.03846 5235
850 90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
851 93.94112 2747
852 94.04125 5645
853 96.09324 9043
854 96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
855 98.98094 5844
856 99.08028 1767
857 99.11669 5294
858 100.12 1097
859 106.07764 3461
860 108.09319 1158
861 110.10886 6545
862 111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
863 113.13227 9708
864 118.07741 2303
865 121.10098 1387
866 122.1088 1776
867 123.11662 1916
868 123.9947 58628 "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"
869 125.00256 5343
870 125.99171 21401
871 127.05412 1267
872 127.148 6527
873 132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
874 134.95746 10229
875 138.14004 1057
876 139.05399 1565
877 139.14784 2972
878 139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False"
879 142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False"
880 147.11653 3342
881 147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
882 149.13222 2859
883 149.96834 14443
884 150.14003 1526
885 151.96526 1042
886 153.02039 2533
887 153.16336 993
888 156.09297 5180
889 159.11659 3017
890 159.97116 21720 "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"
891 160.12431 1207
892 161.96817 11623
893 163.14796 922
894 169.10082 17437
895 170.10443 1813
896 174.12767 1171
897 175.9661 91344 "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"
898 176.96936 2540
899 177.96314 50607
900 179.17888 1005
901 179.96002 5775
902 184.08792 4477
903 185.13203 3893
904 189.16328 1707
905 189.96899 5264
906 191.08481 2848
907 192.00021 1659
908 195.11664 1056
909 197.04445 1488
910 198.13983 4526
911 205.96413 50645 "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"
912 206.96736 940
913 207.96118 32753
914 208.0316 2379
915 209.13228 1133
916 209.95816 1972
917 210.01059 3054
918 211.06015 4292
919 217.19478 1854
920 229.19513 1241
921 231.21069 1170
922 232.21797 4434
923 266.99866 4275
924 285.00928 5158
925 325.98483 988
926 329.01407 1954
927 330.95914 1905
928 416.10773 1365
929 418.99442 2957
930 429.0878 2453
931 475.07263 1159
932 535.10876 952
933
934
935 NAME: 1-Methylphenanthrene
936 SCANNUMBER: -1
937 RETENTIONTIME: -1
938 RETENTIONINDEX: 1967.3
939 PRECURSORMZ: 192.09314
940 PRECURSORTYPE: [M]+
941 IONMODE: Positive
942 SPECTRUMTYPE: Centroid
943 FORMULA: C15H12
944 INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
945 INCHI:
946 SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
947 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
948 COLLISIONENERGY: 70eV
949 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
950 INSTRUMENTTYPE: GC-EI-Orbitrap
951 IONIZATION: EI+
952 LICENSE: CC BY-NC
953 COMMENT:
954 Num Peaks: 27
955 81.52688 156138
956 82.53469 149017
957 87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
958 93.52692 194930
959 94.53471 563090
960 95.03639 154028
961 96.03387 133162
962 108.03385 81225
963 115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
964 139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
965 150.04642 119362
966 151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
967 152.062 120785
968 162.04634 80253
969 163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
970 164.06197 278118
971 165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
972 166.07321 178307
973 176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False"
974 187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
975 188.06201 276368
976 189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
977 190.07762 1522730
978 191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
979 192.09314 6308095 "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"
980 193.09648 951522
981 194.09988 73655
982
983 NAME: Triclosan
984 SCANNUMBER: -1
985 RETENTIONTIME: -1
986 RETENTIONINDEX: 2122.8
987 PRECURSORMZ: 287.95074
988 PRECURSORTYPE: [M]+
989 IONMODE: Positive
990 SPECTRUMTYPE: Centroid
991 FORMULA: C12H7Cl3O2
992 INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
993 INCHI:
994 SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
995 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
996 COLLISIONENERGY: 70eV
997 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
998 INSTRUMENTTYPE: GC-EI-Orbitrap
999 IONIZATION: EI+
1000 LICENSE: CC BY-NC
1001 COMMENT:
1002 Num Peaks: 93
1003 73.04685 16633
1004 74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
1005 75.02615 14958
1006 76.03084 2431
1007 77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
1008 79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
1009 79.92556 1179
1010 80.91583 4514
1011 81.06997 2815
1012 81.92362 2482
1013 83.08562 8252
1014 85.99185 17787
1015 87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
1016 89.03864 4033
1017 92.05759 4560
1018 93.94132 1246
1019 97.9918 1979
1020 99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
1021 101.05977 6972
1022 108.98403 12560 "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"
1023 109.1012 3077
1024 113.98679 17617
1025 114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
1026 115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1027 115.9839 2684
1028 116.06207 2004
1029 116.99161 10363
1030 117.06992 1298
1031 118.07759 1860
1032 119.08554 1861
1033 121.06488 2984
1034 129.06981 1717
1035 131.0856 1295
1036 131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11"
1037 132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
1038 133.10126 1305
1039 136.0883 1223
1040 141.0697 2440
1041 142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True"
1042 143.1067 7522
1043 145.96848 47289
1044 147.06569 2189
1045 147.96553 37978
1046 148.96875 1227
1047 149.96256 6569
1048 152.06203 2854
1049 155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
1050 157.12207 2282
1051 161.96344 3200
1052 162.02301 8798
1053 163.9605 3363
1054 165.06985 2684
1055 169.03465 2190
1056 171.95177 1154
1057 172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
1058 173.94983 2545
1059 178.07754 1113
1060 181.06474 2727
1061 183.08048 3810
1062 184.0882 1266
1063 185.15334 1211
1064 189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
1065 192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2"
1066 193.04993 1148
1067 195.9839 1406
1068 196.97514 1406
1069 197.13252 1603
1070 200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2"
1071 208.03184 1515
1072 211.06055 4096
1073 217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True"
1074 218.01298 76295
1075 219.01636 12735
1076 220.01001 31464
1077 221.0136 5755
1078 239.09511 4953
1079 241.09172 1803
1080 241.21603 1715
1081 251.97409 17726
1082 252.98207 27700 "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"
1083 253.97113 13178
1084 254.97897 19161
1085 255.2321 7201
1086 265.01981 1155
1087 266.99933 2349
1088 283.0307 3000
1089 287.00674 2282
1090 287.95074 105160 "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"
1091 288.95429 9821
1092 289.94778 99377
1093 290.95123 15124
1094 291.94488 25350
1095 400.98502 2332
1096
1097 NAME: Drometrizole
1098 SCANNUMBER: -1
1099 RETENTIONTIME: -1
1100 RETENTIONINDEX: 2085.6
1101 PRECURSORMZ: 225.0898
1102 PRECURSORTYPE: [M]+
1103 IONMODE: Positive
1104 SPECTRUMTYPE: Centroid
1105 FORMULA: C13H11N3O
1106 INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
1107 INCHI:
1108 SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
1109 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1110 COLLISIONENERGY: 70eV
1111 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1112 INSTRUMENTTYPE: GC-EI-Orbitrap
1113 IONIZATION: EI+
1114 LICENSE: CC BY-NC
1115 COMMENT:
1116 Num Peaks: 29
1117 76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
1118 77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
1119 78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
1120 91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False"
1121 92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True"
1122 93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False"
1123 94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
1124 95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
1125 105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1126 115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1127 119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False"
1128 120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
1129 128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
1130 130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
1131 141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
1132 154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
1133 155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
1134 166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
1135 167.07303 129768
1136 168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
1137 169.08423 47360
1138 180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
1139 182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO"
1140 196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
1141 197.07906 23997
1142 224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
1143 225.0898 1182014 "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"
1144 226.04201 13272
1145 226.09306 178902
1146
1147 NAME: Enzacamene
1148 SCANNUMBER: -1
1149 RETENTIONTIME: -1
1150 RETENTIONINDEX: 2079
1151 PRECURSORMZ: 254.16666
1152 PRECURSORTYPE: [M]+
1153 IONMODE: Positive
1154 SPECTRUMTYPE: Centroid
1155 FORMULA: C18H22O
1156 INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
1157 INCHI:
1158 SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
1159 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1160 COLLISIONENERGY: 70eV
1161 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1162 INSTRUMENTTYPE: GC-EI-Orbitrap
1163 IONIZATION: EI+
1164 LICENSE: CC BY-NC
1165 COMMENT:
1166 Num Peaks: 118
1167 75.02613 11373
1168 76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
1169 77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
1170 78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
1171 79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
1172 81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
1173 83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
1174 89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
1175 90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
1176 91.05433 135182 "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"
1177 92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False"
1178 93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
1179 94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
1180 95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
1181 96.03384 16227
1182 96.08894 7883
1183 102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False"
1184 103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True"
1185 104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False"
1186 105.06999 206161 "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"
1187 106.0778 88693 "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"
1188 107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True"
1189 108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
1190 109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
1191 113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
1192 115.05432 287582 "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"
1193 116.06212 69272 "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"
1194 117.06991 52335 "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"
1195 118.07776 9759
1196 119.08562 69386 "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"
1197 120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False"
1198 121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True"
1199 122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False"
1200 126.04635 19433
1201 127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
1202 128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
1203 129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
1204 130.07784 47603
1205 131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
1206 132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False"
1207 133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True"
1208 134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False"
1209 139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
1210 141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
1211 142.07779 102914
1212 143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
1213 144.08899 53147
1214 145.06488 74720 "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"
1215 146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False"
1216 147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True"
1217 148.0883 71357
1218 149.04494 16092
1219 149.09615 120414 "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"
1220 150.09953 11086
1221 151.02422 10148
1222 152.06206 75947
1223 153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
1224 154.07773 82011
1225 155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
1226 156.08894 98898
1227 157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
1228 158.06822 26747
1229 159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O"
1230 162.10411 13263
1231 164.062 5303
1232 165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
1233 166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
1234 167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
1235 168.09334 86395
1236 169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
1237 169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
1238 170.10907 197125
1239 171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
1240 172.0883 99010
1241 173.09174 10575
1242 178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
1243 179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
1244 180.09348 19040
1245 181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
1246 182.1091 30888
1247 183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
1248 184.12019 76726
1249 185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
1250 189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
1251 191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
1252 192.09325 5846
1253 193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
1254 194.10936 8930
1255 195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True"
1256 196.12472 63633
1257 197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
1258 198.14032 69150
1259 199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True"
1260 206.10913 15647
1261 207.03249 10277
1262 207.1022 6200
1263 209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True"
1264 210.10408 7057
1265 211.06059 5893
1266 211.11182 74789 "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"
1267 211.14821 281095 "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"
1268 212.11972 86130
1269 213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True"
1270 221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
1271 222.13603 6735
1272 223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
1273 224.11958 5039
1274 225.043 13026
1275 225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True"
1276 226.17166 102893
1277 227.02219 7074
1278 227.17506 15899
1279 236.15613 10882
1280 239.14314 254460 "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"
1281 240.14645 47499
1282 253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True"
1283 254.16666 369947 "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"
1284 255.16995 72293
1285
1286 NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
1287 SCANNUMBER: -1
1288 RETENTIONTIME: -1
1289 RETENTIONINDEX: 2652.8
1290 PRECURSORMZ: 357.16022
1291 PRECURSORTYPE: [M]+
1292 IONMODE: Positive
1293 SPECTRUMTYPE: Centroid
1294 FORMULA: C20H24ClN3O
1295 INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
1296 INCHI:
1297 SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C
1298 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1299 COLLISIONENERGY: 70eV
1300 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1301 INSTRUMENTTYPE: GC-EI-Orbitrap
1302 IONIZATION: EI+
1303 LICENSE: CC BY-NC
1304 COMMENT:
1305 Num Peaks: 40
1306 76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
1307 77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
1308 79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
1309 90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
1310 91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1311 98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1312 103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
1313 105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1314 115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1315 116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
1316 117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1317 119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
1318 126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
1319 128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
1320 129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
1321 130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
1322 131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
1323 133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
1324 144.53047 18455
1325 145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
1326 147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
1327 149.54082 21034
1328 154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
1329 258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O"
1330 260.04019 12594
1331 286.07428 192635 "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"
1332 287.07794 31549
1333 288.07138 62836
1334 300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN"
1335 307.168 13054
1336 314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O"
1337 316.10306 13733
1338 342.13669 1229530 "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"
1339 343.14023 245419
1340 344.13367 393264
1341 345.13727 77896
1342 357.16022 196321 "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"
1343 358.16394 41554
1344 359.15714 62894
1345 360.16037 13107
1346
1347 NAME: Octrizole
1348 SCANNUMBER: -1
1349 RETENTIONTIME: -1
1350 RETENTIONINDEX: 2571.9
1351 PRECURSORMZ: 323.19928
1352 PRECURSORTYPE: [M]+
1353 IONMODE: Positive
1354 SPECTRUMTYPE: Centroid
1355 FORMULA: C20H25N3O
1356 INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
1357 INCHI:
1358 SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
1359 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1360 COLLISIONENERGY: 70eV
1361 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1362 INSTRUMENTTYPE: GC-EI-Orbitrap
1363 IONIZATION: EI+
1364 LICENSE: CC BY-NC
1365 COMMENT:
1366 Num Peaks: 16
1367 77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
1368 78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
1369 79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
1370 91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1371 103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
1372 105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1373 120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
1374 133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
1375 167.05553 15075
1376 180.08072 11571 "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"
1377 224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
1378 251.10548 17409
1379 252.11322 1118239 "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"
1380 253.11659 186776
1381 254.11986 13450
1382 323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"
1383
1384
1385 NAME: 1,2,7,9-Tetrachlorodibenzofuran
1386 SCANNUMBER: -1
1387 RETENTIONTIME: -1
1388 RETENTIONINDEX: 2336.9
1389 PRECURSORMZ: 303.90103
1390 PRECURSORTYPE: [M]+
1391 IONMODE: Positive
1392 SPECTRUMTYPE: Centroid
1393 FORMULA: C12H4Cl4O
1394 INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
1395 INCHI:
1396 SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
1397 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1398 COLLISIONENERGY: 70eV
1399 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1400 INSTRUMENTTYPE: GC-EI-Orbitrap
1401 IONIZATION: EI+
1402 LICENSE: CC BY-NC
1403 COMMENT:
1404 Num Peaks: 51
1405 71.98778 6354
1406 73.04684 6567
1407 85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
1408 85.06484 4142
1409 86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
1410 94.04139 4548
1411 96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
1412 98.01514 5514
1413 109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
1414 110.01517 10468
1415 111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
1416 120.46843 15384
1417 120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
1418 121.46689 14033
1419 122.46525 3680
1420 134.01515 8360
1421 135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
1422 136.03082 3552
1423 149.04483 4254
1424 151.02409 4221
1425 151.9502 9670
1426 152.94872 11888
1427 153.06978 4280
1428 153.94743 6322
1429 168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
1430 170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
1431 172.00293 7376
1432 172.9966 21538
1433 204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
1434 205.96837 22104
1435 206.95769 12364
1436 207.96562 14000
1437 225.04291 4937
1438 229.00153 5594
1439 233.96333 7487
1440 240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
1441 241.94058 9630
1442 242.93437 94620
1443 243.93771 11897
1444 244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
1445 268.97846 5468
1446 269.94031 6425
1447 270.92926 4632
1448 271.93719 6699
1449 303.90103 260618 "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"
1450 304.90427 34421
1451 305.8981 334570
1452 306.90143 42077
1453 307.89508 156830
1454 308.89838 20926
1455 309.89236 33012
1456
1457 NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
1458 SCANNUMBER: -1
1459 RETENTIONTIME: -1
1460 RETENTIONINDEX: 2425.2
1461 PRECURSORMZ: 391.80484
1462 PRECURSORTYPE: [M]+
1463 IONMODE: Positive
1464 SPECTRUMTYPE: Centroid
1465 FORMULA: C12H3Cl7
1466 INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
1467 INCHI:
1468 SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
1469 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1470 COLLISIONENERGY: 70eV
1471 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1472 INSTRUMENTTYPE: GC-EI-Orbitrap
1473 IONIZATION: EI+
1474 LICENSE: CC BY-NC
1475 COMMENT:
1476 Num Peaks: 111
1477 73.0468 20803
1478 74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
1479 75.0261 6456
1480 77.03856 6348
1481 78.9178 8668
1482 79.05423 6471
1483 80.91576 7084
1484 83.08552 6651
1485 85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
1486 89.98778 8828
1487 90.49174 8445
1488 91.05425 5979
1489 98.01511 16245
1490 107.97599 18060
1491 108.48001 22263
1492 108.97455 8441
1493 109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
1494 109.47858 6054
1495 109.97312 10266
1496 117.93704 8905
1497 119.93414 8180
1498 119.97614 9775
1499 121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
1500 122.01498 19565
1501 125.46046 6226
1502 125.96446 65419
1503 126.96298 69545
1504 127.4647 12707
1505 127.96149 20839
1506 131.97606 12389
1507 132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
1508 133.97318 9984
1509 141.9371 13479
1510 142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
1511 143.94344 51923
1512 143.97601 17709
1513 144.94188 18971
1514 146.01502 43687
1515 147.06561 18438
1516 149.0448 9154
1517 160.93324 77641
1518 161.93175 136228
1519 162.43349 19574
1520 162.93025 70496
1521 163.92877 28645
1522 165.9371 9878
1523 167.97618 6187
1524 178.41757 9843
1525 178.91219 16019
1526 179.41629 13981
1527 179.91077 10258
1528 179.9761 17189
1529 180.41475 7403
1530 180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
1531 181.99159 47999
1532 182.99489 12459
1533 183.98874 20397
1534 195.90208 11277
1535 196.90062 26997
1536 197.89903 26065
1537 198.89761 15484
1538 204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
1539 209.01154 10182
1540 215.95276 26088
1541 216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
1542 217.94971 25120
1543 218.95767 19208
1544 225.91385 6540
1545 227.02205 8703
1546 227.91083 12860
1547 234.97096 12098
1548 251.92938 204565
1549 252.93257 7752
1550 253.92644 231729
1551 254.92966 24022
1552 255.92352 75780
1553 256.92679 5940
1554 257.92053 7713
1555 281.05112 6353
1556 285.8905 22202
1557 286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
1558 287.88754 7511
1559 288.89548 53191
1560 289.90372 24319
1561 290.89264 32911
1562 299.06155 6560
1563 321.86697 285142
1564 322.86963 16682
1565 323.86395 579819
1566 324.8671 53344
1567 325.86102 360307
1568 326.86414 19326
1569 327.85797 112298
1570 329.85501 12438
1571 356.83582 130115 "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"
1572 358.83295 275554
1573 359.83771 21116
1574 360.82993 219693
1575 361.83466 25148
1576 362.827 59229
1577 363.83261 11157
1578 364.8241 21953
1579 391.80484 177578 "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"
1580 393.80176 427647
1581 395.7988 442617
1582 396.80209 29585
1583 397.79581 231105
1584 398.79929 11337
1585 399.79297 69810
1586 400.79651 9674
1587 401.78986 12786
1588
1589 NAME: 2,4,6-Trichlorobiphenyl
1590 SCANNUMBER: -1
1591 RETENTIONTIME: -1
1592 RETENTIONINDEX: 1796.7
1593 PRECURSORMZ: 255.96082
1594 PRECURSORTYPE: [M]+
1595 IONMODE: Positive
1596 SPECTRUMTYPE: Centroid
1597 FORMULA: C12H7Cl3
1598 INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
1599 INCHI:
1600 SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
1601 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1602 COLLISIONENERGY: 70eV
1603 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1604 INSTRUMENTTYPE: GC-EI-Orbitrap
1605 IONIZATION: EI+
1606 LICENSE: CC BY-NC
1607 COMMENT:
1608 Num Peaks: 54
1609 74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
1610 75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
1611 85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
1612 86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
1613 87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
1614 92.00349 158171
1615 93.01135 379941
1616 93.06997 180309
1617 94.0414 118311
1618 94.07775 93957
1619 95.08559 93738
1620 96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
1621 98.01518 342912
1622 99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
1623 106.51048 93264
1624 108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
1625 109.99184 497696
1626 110.99033 374867
1627 122.01512 175750
1628 123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
1629 124.03085 89742
1630 125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
1631 146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
1632 147.06561 109760
1633 149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
1634 150.04637 1766477
1635 151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
1636 152.05749 89527
1637 160.00737 118048
1638 169.06474 263277
1639 178.96474 89327
1640 179.06033 177086
1641 184.00746 145972
1642 185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True"
1643 186.02303 6019998
1644 187.02635 805398
1645 188.02004 1977181
1646 189.02336 254876
1647 203.02576 83349
1648 213.0213 120860
1649 219.98413 495442
1650 220.99202 785101 "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"
1651 221.98114 413820
1652 222.98906 521690
1653 223.99228 107598
1654 224.98604 88073
1655 239.00105 101582
1656 255.96082 7689247 "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"
1657 256.9642 1088212
1658 257.95782 7290703
1659 258.96121 963191
1660 259.9549 2322418
1661 260.95825 291612
1662 261.95203 252452
1663
1664 NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
1665 SCANNUMBER: -1
1666 RETENTIONTIME: -1
1667 RETENTIONINDEX: 2473
1668 PRECURSORMZ: 425.76611
1669 PRECURSORTYPE: [M]+
1670 IONMODE: Positive
1671 SPECTRUMTYPE: Centroid
1672 FORMULA: C12H2Cl8
1673 INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
1674 INCHI:
1675 SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
1676 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1677 COLLISIONENERGY: 70eV
1678 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1679 INSTRUMENTTYPE: GC-EI-Orbitrap
1680 IONIZATION: EI+
1681 LICENSE: CC BY-NC
1682 COMMENT:
1683 Num Peaks: 189
1684 79.05426 27586
1685 80.06208 19331
1686 83.08553 27022
1687 83.97617 29864
1688 85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
1689 85.10123 18890
1690 89.98786 69114
1691 90.49177 28120
1692 94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
1693 103.05421 22009
1694 107.47224 64716
1695 107.97614 107505
1696 108.47074 40743
1697 109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
1698 109.10123 68684
1699 109.97316 30321
1700 110.10456 21068
1701 119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
1702 122.01518 26284
1703 124.95669 18175
1704 126.45906 53027
1705 131.97617 46700
1706 133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H"
1707 133.97333 22666
1708 139.14807 18794
1709 141.06984 81948
1710 142.0777 76202
1711 142.44109 34112
1712 142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
1713 143.08551 38967
1714 143.43953 51866
1715 143.94353 340929
1716 143.97614 72716
1717 144.44514 46383
1718 144.94211 144260
1719 145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
1720 145.9406 28796
1721 146.015 76949
1722 152.06201 48449
1723 153.06979 136820
1724 154.07768 69625
1725 155.08545 297950
1726 155.97609 71136
1727 156.09331 114348
1728 157.97299 19890
1729 159.92555 45353
1730 160.92375 75938
1731 161.13242 69707
1732 161.92256 41453
1733 163.14806 73260
1734 165.06982 202704
1735 166.07768 42634
1736 167.08545 180807
1737 168.09332 101610
1738 169.10109 694668
1739 170.10445 142134
1740 171.11673 137438
1741 172.12012 37279
1742 175.14801 19825
1743 176.1559 41599
1744 177.16371 40634
1745 177.91374 268655
1746 178.4154 33808
1747 178.91226 133436
1748 179.08537 136058
1749 179.41383 55105
1750 179.9108 389281
1751 179.97592 55102
1752 180.09329 54353
1753 180.41243 54955
1754 180.9093 118996
1755 180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
1756 181.10103 173318
1757 181.90784 46311
1758 181.97322 32086
1759 182.10889 26317
1760 183.11674 509802
1761 184.12009 112250
1762 185.13236 114292
1763 186.13968 44449
1764 190.07767 38556
1765 190.1676 838155
1766 191.08545 36612
1767 191.93405 26531
1768 192.09316 50704
1769 193.10114 94748
1770 194.10898 45548
1771 195.11673 140457
1772 196.12471 36203
1773 197.13242 189802
1774 198.14021 94421
1775 199.14803 309461
1776 200.15596 67829
1777 201.9135 18047
1778 202.07768 40823
1779 204.0936 23267
1780 204.18263 31164
1781 205.10114 38498
1782 206.10875 19955
1783 207.03236 17913
1784 207.11673 43039
1785 208.12474 18393
1786 209.13246 129910
1787 210.14047 54762
1788 211.14809 58460
1789 212.15631 77031
1790 212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
1791 213.16371 56287
1792 213.88113 124056
1793 214.87974 172048
1794 214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
1795 215.87808 71574
1796 215.9529 59279
1797 216.87677 68912
1798 216.9563 36497
1799 217.94988 58482
1800 219.11687 23550
1801 223.14807 57316
1802 225.16374 380851
1803 225.91385 40933
1804 226.16644 257027
1805 227.91077 28757
1806 237.16376 64700
1807 238.87959 33329
1808 239.17947 65950
1809 242.19777 29644
1810 246.23451 71985
1811 247.23737 18423
1812 249.91377 86295
1813 250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
1814 251.91103 49901
1815 253.19513 55496
1816 254.19795 42747
1817 254.91574 34386
1818 268.93234 20059
1819 269.22073 162034
1820 273.84891 33886
1821 279.21063 17843
1822 281.22656 199358
1823 285.89044 327277
1824 286.89383 91979
1825 287.88751 446306
1826 288.89069 98325
1827 289.88458 218972
1828 290.88803 46692
1829 291.88196 88833
1830 297.84799 24849
1831 307.24197 18507
1832 309.2576 426501
1833 310.26044 145286
1834 319.85141 36596
1835 320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5"
1836 321.8486 71800
1837 322.85638 22803
1838 323.86307 65387
1839 324.85339 105331
1840 326.85062 40742
1841 335.27301 18607
1842 337.289 201784
1843 349.28839 22541
1844 355.82809 488848
1845 356.83151 100301
1846 357.82507 883249
1847 358.8284 162227
1848 359.82217 650631
1849 360.82538 156822
1850 361.81924 183510
1851 362.82257 55454
1852 363.81616 99003
1853 365.3201 290424
1854 390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True"
1855 392.79419 133375
1856 393.80002 18889
1857 394.79114 104713
1858 395.79706 44485
1859 396.7883 92216
1860 398.78491 32389
1861 410.39124 19141
1862 425.76611 184224 "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"
1863 426.76935 75381
1864 427.76276 1402259
1865 428.76608 195587
1866 429.75974 1711690
1867 430.763 57542
1868 431.75684 1092960
1869 432.76032 145693
1870 433.7536 243125
1871 434.75699 52471
1872 435.75064 35264
1873
1874 NAME: Mirex
1875 SCANNUMBER: -1
1876 RETENTIONTIME: -1
1877 RETENTIONINDEX: 2586.7
1878 PRECURSORMZ: 512.64551
1879 PRECURSORTYPE: [M]+
1880 IONMODE: Positive
1881 SPECTRUMTYPE: Centroid
1882 FORMULA: C10Cl12
1883 INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
1884 INCHI:
1885 SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
1886 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1887 COLLISIONENERGY: 70eV
1888 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1889 INSTRUMENTTYPE: GC-EI-Orbitrap
1890 IONIZATION: EI+
1891 LICENSE: CC BY-NC
1892 COMMENT:
1893 Num Peaks: 86
1894 94.96834 231901
1895 95.96679 126761
1896 105.93711 88933
1897 112.45268 97699
1898 113.45122 98670
1899 116.90597 399267
1900 117.93709 138020
1901 118.90304 580398
1902 118.9683 136787
1903 119.93417 90483
1904 119.99946 233471
1905 120.90007 142332
1906 129.93716 356842
1907 130.93568 199256
1908 131.93417 280617
1909 140.90594 594941
1910 141.93713 197128
1911 142.903 667466
1912 143.93416 130109
1913 144.90006 189489
1914 148.42004 95552
1915 153.93707 143383
1916 154.90294 69390
1917 155.93411 101282
1918 164.90588 445254
1919 165.90451 473129
1920 166.90294 536820
1921 167.93407 228847
1922 168.89995 111627
1923 189.937 273924
1924 190.90289 100238
1925 191.93407 207119
1926 200.88251 362528
1927 201.87181 178565
1928 202.87959 338494
1929 204.87663 103317
1930 224.90591 108962
1931 226.90298 92047
1932 234.84367 2962400
1933 235.84578 277015
1934 236.84068 4542710
1935 237.84392 421664
1936 238.83771 3008444
1937 239.83984 258351
1938 240.83473 892376
1939 241.83685 72354
1940 242.8318 147848
1941 259.87488 300924
1942 260.84091 91831
1943 261.87189 402656
1944 262.83816 73682
1945 263.86905 199623
1946 269.81265 3570182
1947 270.81592 217905
1948 271.80963 6830630
1949 272.81296 429664
1950 273.80661 5130262
1951 274.80994 336036
1952 275.80356 2275102
1953 276.80682 131951
1954 277.80063 467431
1955 282.8436 93393
1956 284.84073 154617
1957 286.83789 109277
1958 297.8486 86899
1959 305.81241 95847
1960 307.80951 189381
1961 309.80652 126769
1962 329.81238 420944
1963 331.80939 882280
1964 332.81229 84265
1965 333.80643 707434
1966 335.8035 295819
1967 337.80054 70572
1968 352.78116 122592
1969 354.77832 285214
1970 356.77527 218370
1971 358.77249 131841
1972 366.77832 115510
1973 367.78613 103137
1974 368.77554 118290
1975 369.78293 97713
1976 399.75009 121119
1977 401.74728 326085
1978 403.74429 358929
1979 405.7413 227519
1980
1981
1982 NAME: beta-Hexachlorocyclohexane
1983 SCANNUMBER: -1
1984 RETENTIONTIME: -1
1985 RETENTIONINDEX: 1775.6
1986 PRECURSORMZ: 271.0274
1987 PRECURSORTYPE: [M]+
1988 IONMODE: Positive
1989 SPECTRUMTYPE: Centroid
1990 FORMULA: C6H6Cl6
1991 INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
1992 INCHI:
1993 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
1994 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1995 COLLISIONENERGY: 70eV
1996 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1997 INSTRUMENTTYPE: GC-EI-Orbitrap
1998 IONIZATION: EI+
1999 LICENSE: CC BY-NC
2000 COMMENT:
2001 Num Peaks: 69
2002 72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
2003 74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2004 75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2005 77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2006 78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
2007 82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
2008 83.9761 96051
2009 84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2010 85.97314 88069
2011 86.98103 359906
2012 86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
2013 88.99665 169236
2014 95.9528 306359
2015 97.94987 198817
2016 98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2017 100.99669 93585
2018 108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
2019 109.96398 100678
2020 110.95768 2025179
2021 110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
2022 112.00742 248136
2023 112.9547 428432
2024 112.99661 137486
2025 120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
2026 121.96844 259760
2027 122.95764 421029
2028 123.96552 163100
2029 126.99449 126847
2030 128.00233 110454
2031 129.0101 226107
2032 132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
2033 133.96843 107178
2034 134.95766 307984
2035 136.97328 85105
2036 139.00572 349256
2037 141.00276 117920
2038 142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
2039 144.91866 404889
2040 145.96838 1290939
2041 146.9157 151827
2042 146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
2043 147.96541 823903
2044 148.97325 489367
2045 149.96242 142266
2046 155.92937 224069
2047 156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
2048 157.92648 228874
2049 158.9343 82047
2050 162.97112 98488
2051 168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
2052 170.93431 86533
2053 172.96669 930803
2054 174.96376 551988
2055 176.96089 93954
2056 179.92955 86736
2057 180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
2058 181.94054 631383
2059 182.93419 7765628
2060 183.93758 506364
2061 184.93121 2517101
2062 185.93463 164683
2063 186.92825 261587
2064 216.91392 3001600 "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"
2065 217.91725 269600
2066 218.91092 3878263
2067 219.91429 286021
2068 220.90796 1933846
2069 221.91126 132336
2070 222.90498 416786
2071
2072 NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
2073 SCANNUMBER: -1
2074 RETENTIONTIME: -1
2075 RETENTIONINDEX: 1732.4
2076 PRECURSORMZ: 281.05096
2077 PRECURSORTYPE: [M]+
2078 IONMODE: Positive
2079 SPECTRUMTYPE: Centroid
2080 FORMULA: C6H6Cl6
2081 INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
2082 INCHI:
2083 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
2084 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2085 COLLISIONENERGY: 70eV
2086 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2087 INSTRUMENTTYPE: GC-EI-Orbitrap
2088 IONIZATION: EI+
2089 LICENSE: CC BY-NC
2090 COMMENT:
2091 Num Peaks: 62
2092 72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
2093 74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2094 75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2095 77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2096 78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
2097 82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
2098 84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2099 86.981 417274
2100 86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
2101 88.99664 136765
2102 91.05422 141238
2103 93.0335 138418
2104 95.95278 331149
2105 97.94984 194848
2106 98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2107 108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
2108 110.95766 1887936
2109 110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
2110 112.0074 320416
2111 112.95468 384484
2112 120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
2113 121.96836 235192
2114 122.95761 529711
2115 126.99446 199962
2116 128.00227 215272
2117 129.0101 309819
2118 132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
2119 133.96838 129866
2120 134.95761 296741
2121 139.00569 506250
2122 141.00273 159056
2123 142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
2124 144.91866 470445
2125 145.96834 1843600
2126 146.95738 229861
2127 146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
2128 147.96538 1286384
2129 148.97322 400014
2130 149.96245 225706
2131 155.92934 537858
2132 157.92641 531812
2133 159.92339 157520
2134 162.97104 179670
2135 172.96664 1385287
2136 174.9637 858189
2137 176.96086 131355
2138 179.92934 137941
2139 180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
2140 181.94046 970679
2141 182.93413 12281422
2142 183.93747 776387
2143 184.93117 3885810
2144 185.93452 272499
2145 186.92819 359296
2146 215.90608 134866
2147 216.91385 3267066 "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"
2148 217.90314 424734
2149 218.91086 4126228
2150 219.91422 304314
2151 220.9079 2064129
2152 221.91126 140613
2153 222.90491 459059
2154
2155 NAME: Lindane
2156 SCANNUMBER: -1
2157 RETENTIONTIME: -1
2158 RETENTIONINDEX: 1798
2159 PRECURSORMZ: 281.05078
2160 PRECURSORTYPE: [M]+
2161 IONMODE: Positive
2162 SPECTRUMTYPE: Centroid
2163 FORMULA: C6H6Cl6
2164 INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
2165 INCHI:
2166 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
2167 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2168 COLLISIONENERGY: 70eV
2169 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2170 INSTRUMENTTYPE: GC-EI-Orbitrap
2171 IONIZATION: EI+
2172 LICENSE: CC BY-NC
2173 COMMENT:
2174 Num Peaks: 67
2175 72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
2176 74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2177 75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2178 77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2179 78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
2180 82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
2181 84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2182 86.981 343059
2183 86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
2184 88.99662 143638
2185 93.03351 162118
2186 95.04912 101671
2187 95.95278 318129
2188 97.94984 188959
2189 98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2190 108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
2191 108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
2192 110.95764 1817828
2193 110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
2194 112.00736 345511
2195 112.95464 433826
2196 112.99654 200756
2197 120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
2198 121.96833 230116
2199 122.9576 476719
2200 123.96544 138736
2201 126.99448 167405
2202 128.00226 153590
2203 129.01007 358017
2204 132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
2205 133.96841 103966
2206 134.95764 253360
2207 139.00568 578669
2208 141.0027 190310
2209 142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
2210 144.91862 383260
2211 144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
2212 145.96832 1566089
2213 146.95738 176457
2214 146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
2215 147.96536 1044378
2216 148.97318 611728
2217 149.96242 189060
2218 155.92929 436670
2219 156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
2220 157.92636 445280
2221 158.9342 106663
2222 159.9234 123390
2223 162.97105 132617
2224 172.96664 1083530
2225 174.9637 670213
2226 179.92938 105015
2227 180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
2228 181.94046 798400
2229 182.93411 9692896
2230 183.93745 680038
2231 184.93114 3163616
2232 185.93451 205882
2233 186.92819 316104
2234 215.90605 329321
2235 216.91383 2616866 "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"
2236 217.90306 588985
2237 218.91086 3429776
2238 219.91414 418581
2239 220.9079 1628241
2240 221.91106 141636
2241 222.90492 363600
2242
2243 NAME: delta-Hexachlorocyclohexane
2244 SCANNUMBER: -1
2245 RETENTIONTIME: -1
2246 RETENTIONINDEX: 1842.6
2247 PRECURSORMZ: 281.05093
2248 PRECURSORTYPE: [M]+
2249 IONMODE: Positive
2250 SPECTRUMTYPE: Centroid
2251 FORMULA: C6H6Cl6
2252 INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
2253 INCHI:
2254 SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
2255 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2256 COLLISIONENERGY: 70eV
2257 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2258 INSTRUMENTTYPE: GC-EI-Orbitrap
2259 IONIZATION: EI+
2260 LICENSE: CC BY-NC
2261 COMMENT:
2262 Num Peaks: 64
2263 72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
2264 74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2265 75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2266 77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2267 82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
2268 83.9761 81808
2269 84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2270 86.98099 275758
2271 86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
2272 88.9966 125559
2273 95.95277 237072
2274 97.94983 124336
2275 98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2276 108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
2277 110.95763 1228166
2278 110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
2279 112.00737 242137
2280 112.95466 285821
2281 112.99653 120468
2282 120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
2283 121.96838 177990
2284 122.95759 395447
2285 123.96545 109075
2286 126.9945 130020
2287 128.00226 120090
2288 129.01009 229560
2289 131.08551 86136
2290 132.09331 286660
2291 132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
2292 134.9576 175381
2293 139.00566 284244
2294 141.0027 97317
2295 142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
2296 144.91859 316056
2297 145.96832 1107286
2298 146.95737 134826
2299 146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
2300 147.96533 788565
2301 148.97316 351841
2302 149.04472 106503
2303 149.96242 145401
2304 155.92929 310095
2305 156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
2306 157.92638 310487
2307 159.92337 99730
2308 162.97104 103588
2309 172.96663 731409
2310 174.96368 513795
2311 179.92935 90047
2312 180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
2313 181.94044 604221
2314 182.93413 7615834
2315 183.93747 530051
2316 184.93115 2379905
2317 185.93456 150188
2318 186.92816 261535
2319 215.90605 242267
2320 216.91385 2368914 "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"
2321 217.90308 446416
2322 218.91084 2981816
2323 219.91418 321257
2324 220.9079 1422470
2325 221.91119 116297
2326 222.90492 315058
2327
2328 NAME: epsilon-Hexachlorocyclohexane
2329 SCANNUMBER: -1
2330 RETENTIONTIME: -1
2331 RETENTIONINDEX: 1865.9
2332 PRECURSORMZ: 281.05087
2333 PRECURSORTYPE: [M]+
2334 IONMODE: Positive
2335 SPECTRUMTYPE: Centroid
2336 FORMULA: C6H6Cl6
2337 INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
2338 INCHI:
2339 SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
2340 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2341 COLLISIONENERGY: 70eV
2342 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2343 INSTRUMENTTYPE: GC-EI-Orbitrap
2344 IONIZATION: EI+
2345 LICENSE: CC BY-NC
2346 COMMENT:
2347 Num Peaks: 66
2348 72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
2349 74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2350 75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2351 77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2352 81.06989 152702
2353 82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
2354 84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2355 86.98101 283576
2356 86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
2357 88.99663 125194
2358 91.05424 106450
2359 93.06989 158446
2360 95.08552 100721
2361 95.9528 233464
2362 97.94984 143632
2363 98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2364 105.06988 296837
2365 108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
2366 110.95767 1247905
2367 110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
2368 112.00739 221602
2369 112.95469 275146
2370 112.99657 128338
2371 120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
2372 121.96841 174392
2373 122.95764 459008
2374 123.96548 95208
2375 126.99451 163314
2376 128.00226 160616
2377 129.0101 267281
2378 132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
2379 134.95764 169142
2380 139.00571 368698
2381 141.00276 121188
2382 142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
2383 144.91867 401776
2384 144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
2385 145.96837 1567280
2386 146.95738 171615
2387 146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
2388 147.96539 1041368
2389 148.97316 376093
2390 149.96248 177884
2391 155.92934 407584
2392 157.92642 407006
2393 159.92348 130633
2394 162.97107 132921
2395 172.96669 1120919
2396 174.96374 678249
2397 176.96088 94831
2398 179.92947 145486
2399 180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
2400 181.94051 719388
2401 182.93417 8633910
2402 183.9375 609149
2403 184.9312 2783688
2404 185.93459 191050
2405 186.92824 299606
2406 215.9061 371951
2407 216.9139 1742588 "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"
2408 217.90309 565640
2409 218.91093 2216978
2410 219.90021 362516
2411 220.90796 1072220
2412 221.91115 116501
2413 222.90498 216193
2414
2415 NAME: Pentachlorobenzene
2416 SCANNUMBER: -1
2417 RETENTIONTIME: -1
2418 RETENTIONINDEX: 1554.6
2419 PRECURSORMZ: 247.85138
2420 PRECURSORTYPE: [M]+
2421 IONMODE: Positive
2422 SPECTRUMTYPE: Centroid
2423 FORMULA: C6HCl5
2424 INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
2425 INCHI:
2426 SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
2427 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2428 COLLISIONENERGY: 70eV
2429 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2430 INSTRUMENTTYPE: GC-EI-Orbitrap
2431 IONIZATION: EI+
2432 LICENSE: CC BY-NC
2433 COMMENT:
2434 Num Peaks: 52
2435 73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
2436 73.04676 364776
2437 83.9761 512048
2438 88.9566 338761
2439 89.95515 291683
2440 94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
2441 95.97608 393485
2442 105.9371 341048
2443 106.93564 482397
2444 107.97605 3027434
2445 108.97946 331676
2446 109.97312 1002613
2447 117.93704 980587
2448 119.9341 638600
2449 123.92545 374543
2450 124.92394 502738
2451 125.92247 345898
2452 130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
2453 141.93704 1531404
2454 142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
2455 143.93408 1129393
2456 144.94188 1369258
2457 158.93973 314515
2458 166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
2459 168.91855 400213
2460 176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
2461 177.91357 1846280
2462 178.9028 1333999
2463 179.9106 1770860
2464 180.89984 516547
2465 181.90764 582234
2466 195.92409 324503
2467 197.92116 242608
2468 212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
2469 213.87181 480949
2470 214.87953 2892730
2471 215.88255 382112
2472 216.87657 1383853
2473 218.87372 314371
2474 240.88866 2019893
2475 242.88576 2530689
2476 244.88281 1256784
2477 246.8799 262926
2478 247.85138 14920448 "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"
2479 248.85472 985790
2480 249.84834 23894644
2481 250.8517 1550090
2482 251.84531 15203124
2483 252.84865 896086
2484 253.84238 4936534
2485 254.84575 305542
2486 255.83942 769271
2487
2488 NAME: Hexachlorobenzene
2489 SCANNUMBER: -1
2490 RETENTIONTIME: -1
2491 RETENTIONINDEX: 1744.5
2492 PRECURSORMZ: 281.81253
2493 PRECURSORTYPE: [M]+
2494 IONMODE: Positive
2495 SPECTRUMTYPE: Centroid
2496 FORMULA: C6Cl6
2497 INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
2498 INCHI:
2499 SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
2500 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2501 COLLISIONENERGY: 70eV
2502 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2503 INSTRUMENTTYPE: GC-EI-Orbitrap
2504 IONIZATION: EI+
2505 LICENSE: CC BY-NC
2506 COMMENT:
2507 Num Peaks: 50
2508 70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl"
2509 71.08552 382184
2510 75.02605 1021127
2511 87.04404 610367
2512 88.45273 156594
2513 89.03851 155843
2514 94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
2515 96.98398 331128
2516 105.93717 655143
2517 106.93568 804273
2518 107.93418 431393
2519 117.9371 752050
2520 119.93417 461349
2521 129.9371 239527
2522 131.93419 184843
2523 140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
2524 141.9371 3602775
2525 142.90298 778037
2526 143.93411 2203985
2527 144.93742 252052
2528 145.93115 332172
2529 164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
2530 166.90286 191535
2531 176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
2532 178.90289 1562723
2533 180.89992 497093
2534 197.13231 210614
2535 211.87474 2434128
2536 213.87176 3006915
2537 214.87502 194827
2538 215.86882 1516281
2539 217.86581 327010
2540 246.84361 2669540 "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"
2541 248.84064 4360202
2542 249.84308 271439
2543 250.83769 2734454
2544 252.8347 890719
2545 274.84982 224693
2546 276.84674 342538
2547 278.84402 236546
2548 281.81253 7820156 "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"
2549 282.81589 506675
2550 283.80948 15203980
2551 284.81287 989666
2552 285.80646 12114351
2553 286.80984 798560
2554 287.8035 5219412
2555 288.80692 310973
2556 289.80057 1266524
2557 291.79761 166467
2558
2559 NAME: 2,4'-Dichlorodiphenyldichloroethylene
2560 SCANNUMBER: -1
2561 RETENTIONTIME: -1
2562 RETENTIONINDEX: 2107.7
2563 PRECURSORMZ: 315.93729
2564 PRECURSORTYPE: [M]+
2565 IONMODE: Positive
2566 SPECTRUMTYPE: Centroid
2567 FORMULA: C14H8Cl4
2568 INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
2569 INCHI:
2570 SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
2571 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2572 COLLISIONENERGY: 70eV
2573 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2574 INSTRUMENTTYPE: GC-EI-Orbitrap
2575 IONIZATION: EI+
2576 LICENSE: CC BY-NC
2577 COMMENT:
2578 Num Peaks: 53
2579 74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
2580 75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
2581 86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
2582 87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
2583 88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
2584 98.01513 347713
2585 99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2586 105.01131 1108692
2587 105.51301 175727
2588 106.00983 330483
2589 109.99178 325102
2590 110.99029 245844
2591 121.99178 507204
2592 122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
2593 123.99815 218896
2594 125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
2595 137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
2596 139.98009 224579
2597 140.97861 232773
2598 149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
2599 150.04634 514923
2600 163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
2601 169.96837 260238
2602 171.96541 191752
2603 174.04633 1201023
2604 175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
2605 176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
2606 177.06526 617277
2607 193.06473 292976
2608 199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
2609 210.02303 1979445
2610 211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
2611 212.02004 633392
2612 213.02798 194279
2613 244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
2614 245.99974 16682564
2615 247.00301 2590782
2616 247.99667 10858925
2617 248.99998 1604505
2618 249.99373 1826956
2619 250.99702 254898
2620 279.96072 392015
2621 280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
2622 281.95779 408405
2623 282.96579 791907
2624 284.96292 237202
2625 315.93729 2722342 "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"
2626 316.94058 387267
2627 317.9343 3443356
2628 318.93765 500840
2629 319.9313 1639326
2630 320.93466 240583
2631 321.92834 344672
2632
2633 NAME: 2,4'-Dichlorodiphenyldichloroethane
2634 SCANNUMBER: -1
2635 RETENTIONTIME: -1
2636 RETENTIONINDEX: 2185.6
2637 PRECURSORMZ: 301.05832
2638 PRECURSORTYPE: [M]+
2639 IONMODE: Positive
2640 SPECTRUMTYPE: Centroid
2641 FORMULA: C14H10Cl4
2642 INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
2643 INCHI:
2644 SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
2645 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2646 COLLISIONENERGY: 70eV
2647 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2648 INSTRUMENTTYPE: GC-EI-Orbitrap
2649 IONIZATION: EI+
2650 LICENSE: CC BY-NC
2651 COMMENT:
2652 Num Peaks: 45
2653 73.04679 131354
2654 74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
2655 75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
2656 81.52684 168585
2657 87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
2658 88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
2659 96.03378 185607
2660 98.01511 114628
2661 99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2662 102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
2663 136.00738 306702
2664 137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
2665 138.00444 170033
2666 139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
2667 149.04478 232713
2668 151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
2669 152.06187 171356
2670 163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
2671 164.06189 715588
2672 165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
2673 166.0731 892465
2674 174.04626 200568
2675 176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
2676 177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
2677 178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
2678 179.08101 167836
2679 199.03073 3164483 "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"
2680 200.0386 2224420
2681 201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
2682 202.03563 809119
2683 203.039 130910
2684 212.03862 1373955
2685 213.04192 258939
2686 214.03564 441187
2687 225.04282 242563
2688 227.03664 199273
2689 235.00748 11147123 "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"
2690 236.01079 1229978
2691 237.00444 7034778
2692 238.00777 782476
2693 239.00148 1067891
2694 239.09473 170807
2695 245.99968 129434
2696 247.99655 148575
2697 299.06155 178785
2698
2699 NAME: 2,4'-Dichlorodiphenyltrichloroethane
2700 SCANNUMBER: -1
2701 RETENTIONTIME: -1
2702 RETENTIONINDEX: 2336.2
2703 PRECURSORMZ: 321.92813
2704 PRECURSORTYPE: [M]+
2705 IONMODE: Positive
2706 SPECTRUMTYPE: Centroid
2707 FORMULA: C14H9Cl5
2708 INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
2709 INCHI:
2710 SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
2711 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2712 COLLISIONENERGY: 70eV
2713 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2714 INSTRUMENTTYPE: GC-EI-Orbitrap
2715 IONIZATION: EI+
2716 LICENSE: CC BY-NC
2717 COMMENT:
2718 Num Peaks: 66
2719 74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
2720 75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
2721 81.52686 99307
2722 87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
2723 88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
2724 95.08556 54098
2725 96.03386 84142
2726 98.01511 73628
2727 99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2728 105.01132 139916
2729 106.00983 68583
2730 122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
2731 136.00743 264563
2732 137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
2733 138.00446 122629
2734 139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
2735 149.0448 101467
2736 150.04646 108714
2737 151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
2738 162.04633 55993
2739 163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
2740 164.06194 426916
2741 165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
2742 166.07317 423620
2743 169.96838 74595
2744 170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
2745 171.96542 60952
2746 172.97319 85674
2747 174.04628 144912
2748 175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
2749 176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
2750 177.06525 219859
2751 178.07756 124331
2752 193.0648 55929
2753 199.03081 961054 "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"
2754 200.03867 842271
2755 201.02788 433569
2756 202.03577 280363
2757 203.0389 58632
2758 210.02304 143105
2759 211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
2760 211.06042 88326
2761 212.0387 982343
2762 213.04192 164529
2763 214.03571 299552
2764 232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2"
2765 235.00755 5386767 "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"
2766 236.01086 745878
2767 237.00452 3435183
2768 238.00786 476798
2769 239.00159 583055
2770 240.00508 74517
2771 245.9997 865812
2772 247.00273 174524
2773 247.99672 583312
2774 248.99971 114885
2775 249.99384 103538
2776 280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
2777 281.97662 202429
2778 282.96576 137895
2779 283.97366 175790
2780 284.9628 60788
2781 285.97092 53943
2782 315.93722 135226
2783 317.93433 160217
2784 319.9313 74795
2785
2786
2787 NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
2788 SCANNUMBER: -1
2789 RETENTIONTIME: -1
2790 RETENTIONINDEX: 2339.3
2791 PRECURSORMZ: 319.89587
2792 PRECURSORTYPE: [M]+
2793 IONMODE: Positive
2794 SPECTRUMTYPE: Centroid
2795 FORMULA: C12H4Cl4O2
2796 INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
2797 INCHI:
2798 SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
2799 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2800 COLLISIONENERGY: 70eV
2801 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2802 INSTRUMENTTYPE: GC-EI-Orbitrap
2803 IONIZATION: EI+
2804 LICENSE: CC BY-NC
2805 COMMENT:
2806 Num Peaks: 66
2807 70.07767 2036
2808 77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
2809 82.07768 3058
2810 83.97614 6197
2811 84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
2812 92.06209 4710
2813 96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
2814 97.98249 7298
2815 99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2816 104.06208 6710
2817 105.06992 5648
2818 106.07769 2621
2819 109.10122 2898
2820 112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
2821 114.97585 3986
2822 115.05426 5949
2823 121.0647 23604
2824 124.03071 3694
2825 131.08556 4713
2826 146.07253 2568
2827 150.04442 6189
2828 157.10101 2073
2829 157.99173 5469
2830 159.94757 9133
2831 160.94627 7867
2832 166.07744 4011
2833 167.05536 4300
2834 169.03456 3674
2835 173.13238 2633
2836 184.08829 6706
2837 192.98012 2529
2838 193.96837 54233
2839 194.9959 2409
2840 195.96542 39275
2841 196.97511 4054
2842 197.13187 2283
2843 207.03224 3611
2844 207.10199 3165
2845 208.03175 2517
2846 220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O"
2847 225.04289 13755
2848 227.92934 4071
2849 228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3"
2850 230.93425 12714
2851 230.9808 2425
2852 239.17924 2598
2853 256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
2854 257.93555 8501
2855 258.92932 44747
2856 260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
2857 262.92346 2084
2858 268.97861 2141
2859 282.05096 2501
2860 283.03036 2806
2861 284.92712 22368 "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"
2862 286.92426 21218
2863 288.92075 6964
2864 319.89587 68609 "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"
2865 320.89963 19553
2866 321.89291 201528
2867 322.89581 15220
2868 323.88989 78287
2869 324.89316 4390
2870 325.88702 5397
2871 356.07016 17772
2872 400.98398 2025
2873
2874 NAME: 2,4,4'-Trichlorobiphenyl
2875 SCANNUMBER: -1
2876 RETENTIONTIME: -1
2877 RETENTIONINDEX: 1905.2
2878 PRECURSORMZ: 255.96072
2879 PRECURSORTYPE: [M]+
2880 IONMODE: Positive
2881 SPECTRUMTYPE: Centroid
2882 FORMULA: C12H7Cl3
2883 INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
2884 INCHI:
2885 SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
2886 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2887 COLLISIONENERGY: 70eV
2888 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2889 INSTRUMENTTYPE: GC-EI-Orbitrap
2890 IONIZATION: EI+
2891 LICENSE: CC BY-NC
2892 COMMENT:
2893 Num Peaks: 40
2894 74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
2895 75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
2896 85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
2897 86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
2898 87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
2899 92.00346 162225
2900 93.01131 624346
2901 94.00983 177287
2902 98.01511 348515
2903 99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2904 109.99179 509319
2905 110.99031 437917
2906 122.01505 173550
2907 123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
2908 124.03074 121914
2909 125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
2910 149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
2911 150.04633 2123600
2912 151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
2913 152.05743 136887
2914 160.00731 174886
2915 169.0647 381472
2916 179.06027 251090
2917 184.00728 147058
2918 185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True"
2919 186.02295 7140482
2920 187.02626 968763
2921 188.01996 2351637
2922 189.0233 237938
2923 219.98402 467887
2924 220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
2925 221.98102 380332
2926 222.98904 230166
2927 255.96072 10793160 "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"
2928 256.96405 1401491
2929 257.9577 10422625
2930 258.96109 1264260
2931 259.95474 3346546
2932 260.95807 411088
2933 261.95181 365239
2934
2935 NAME: 2,2',4,5,5'-Pentachlorobiphenyl
2936 SCANNUMBER: -1
2937 RETENTIONTIME: -1
2938 RETENTIONINDEX: 2135
2939 PRECURSORMZ: 323.88284
2940 PRECURSORTYPE: [M]+
2941 IONMODE: Positive
2942 SPECTRUMTYPE: Centroid
2943 FORMULA: C12H5Cl5
2944 INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
2945 INCHI:
2946 SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
2947 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
2948 COLLISIONENERGY: 70eV
2949 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
2950 INSTRUMENTTYPE: GC-EI-Orbitrap
2951 IONIZATION: EI+
2952 LICENSE: CC BY-NC
2953 COMMENT:
2954 Num Peaks: 81
2955 73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
2956 73.04685 53340
2957 73.51125 59996
2958 74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
2959 75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
2960 85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
2961 86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
2962 91.49956 51376
2963 92.0035 259166
2964 92.5052 52327
2965 93.00208 85932
2966 96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
2967 98.01518 260689
2968 99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
2969 107.9762 83899
2970 108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
2971 109.98254 309832
2972 110.98106 104312
2973 119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
2974 121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
2975 122.01511 204103
2976 123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
2977 126.97234 511145
2978 127.97086 576667
2979 128.4725 63082
2980 128.96938 164455
2981 131.9762 63983
2982 137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
2983 143.95284 77054
2984 144.45683 45391
2985 144.95134 157259
2986 145.45546 54036
2987 146.01509 188732
2988 147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
2989 148.03073 179377
2990 149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
2991 157.99167 61544
2992 161.94116 68060
2993 162.93964 75797
2994 163.9382 67183
2995 181.99173 80837
2996 182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
2997 184.00738 1189237
2998 184.9966 49662
2999 185.01071 197139
3000 186.0044 413810
3001 187.00778 48114
3002 193.96841 54801
3003 205.92654 60721
3004 217.96851 416228
3005 218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
3006 219.96552 305748
3007 220.97353 187740
3008 221.96256 73169
3009 236.98686 72373
3010 238.98399 48982
3011 246.9825 79209
3012 253.94518 3888313
3013 254.94844 421478
3014 255.94218 3700773
3015 256.9455 395366
3016 257.93924 1194810
3017 258.9426 90453
3018 259.93628 133179
3019 287.90637 54496
3020 288.91412 1152832 "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"
3021 289.91681 180443
3022 290.91113 1581260
3023 291.91388 164712
3024 292.9082 700410
3025 293.91098 62132
3026 294.90521 164324
3027 323.88284 2519352 "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"
3028 324.8862 253157
3029 325.87982 4484672
3030 326.88315 453855
3031 327.8768 2812167
3032 328.88016 331733
3033 329.87387 899687
3034 330.87717 113344
3035 331.87085 152004
3036
3037 NAME: 2,3',4,4',5-Pentachlorobiphenyl
3038 SCANNUMBER: -1
3039 RETENTIONTIME: -1
3040 RETENTIONINDEX: 2262.5
3041 PRECURSORMZ: 323.88257
3042 PRECURSORTYPE: [M]+
3043 IONMODE: Positive
3044 SPECTRUMTYPE: Centroid
3045 FORMULA: C12H5Cl5
3046 INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
3047 INCHI:
3048 SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
3049 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3050 COLLISIONENERGY: 70eV
3051 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3052 INSTRUMENTTYPE: GC-EI-Orbitrap
3053 IONIZATION: EI+
3054 LICENSE: CC BY-NC
3055 COMMENT:
3056 Num Peaks: 58
3057 74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
3058 85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3059 86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3060 92.00343 189857
3061 93.00198 69927
3062 98.01509 182582
3063 99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3064 107.97611 56733
3065 108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3066 109.98245 208258
3067 122.015 124258
3068 123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3069 126.97224 372193
3070 127.47389 58260
3071 127.97074 327513
3072 128.96925 78844
3073 132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3074 143.95276 68973
3075 144.9512 101142
3076 146.01497 87971
3077 147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3078 148.03061 117157
3079 149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3080 162.93951 64638
3081 181.99155 57645
3082 182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3083 184.00722 833968
3084 185.01054 166521
3085 186.00423 268578
3086 203.92932 79849
3087 205.92633 77316
3088 217.96829 343836
3089 218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
3090 219.96532 244678
3091 220.97337 115430
3092 221.96231 54197
3093 236.98679 89669
3094 246.98233 69443
3095 253.94498 2202976
3096 254.94827 311280
3097 255.94197 1979242
3098 256.94528 280347
3099 257.93903 611890
3100 258.94235 83724
3101 259.93622 52433
3102 287.90594 47028
3103 289.90302 131453
3104 290.91144 53359
3105 291.91907 91471
3106 323.88257 2916298 "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"
3107 324.88596 383362
3108 325.87955 4664260
3109 326.88287 585781
3110 327.87649 2744785
3111 328.87982 371195
3112 329.87357 928666
3113 330.8768 124664
3114 331.87054 133304
3115
3116 NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
3117 SCANNUMBER: -1
3118 RETENTIONTIME: -1
3119 RETENTIONINDEX: 2356.3
3120 PRECURSORMZ: 357.84372
3121 PRECURSORTYPE: [M]+
3122 IONMODE: Positive
3123 SPECTRUMTYPE: Centroid
3124 FORMULA: C12H4Cl6
3125 INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
3126 INCHI:
3127 SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
3128 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3129 COLLISIONENERGY: 70eV
3130 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3131 INSTRUMENTTYPE: GC-EI-Orbitrap
3132 IONIZATION: EI+
3133 LICENSE: CC BY-NC
3134 COMMENT:
3135 Num Peaks: 94
3136 73.04677 37322
3137 74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3138 83.97615 65446
3139 85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3140 86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3141 90.49171 37211
3142 91.05424 37488
3143 91.49025 34765
3144 98.01511 172025
3145 107.97614 49246
3146 108.48 59586
3147 108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3148 109.47859 71962
3149 109.98247 259236
3150 119.97612 55278
3151 120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
3152 121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
3153 122.01503 147119
3154 123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3155 125.96446 166625
3156 126.96297 137117
3157 127.96152 53454
3158 131.97612 90947
3159 132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3160 137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
3161 143.95274 477648
3162 144.45442 39984
3163 144.95125 623040
3164 144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
3165 145.45291 63006
3166 145.94977 266997
3167 146.015 149023
3168 146.45143 35546
3169 146.94829 47659
3170 147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3171 148.03059 101898
3172 149.04475 43584
3173 156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
3174 157.99165 61243
3175 161.43738 36083
3176 161.93176 63881
3177 162.43587 58508
3178 170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
3179 179.92001 102524
3180 180.91856 121919
3181 180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
3182 181.91713 37788
3183 181.99161 246728
3184 182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3185 183.98871 96091
3186 184.99641 39095
3187 203.92938 41978
3188 204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4"
3189 215.95274 40255
3190 216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
3191 217.96837 1054255
3192 218.97166 204929
3193 219.96539 671639
3194 220.96874 80982
3195 221.96242 111605
3196 225.0428 37277
3197 227.92924 48760
3198 229.92635 43381
3199 237.89034 38952
3200 239.8875 62659
3201 251.92935 229459
3202 252.93759 212847
3203 253.92645 220901
3204 254.93457 204139
3205 256.93176 63527
3206 287.9061 2293216
3207 288.90939 308496
3208 289.90311 2906178
3209 290.90637 378323
3210 291.90015 1211029
3211 292.90338 182757
3212 293.89722 304835
3213 294.90036 38263
3214 322.87479 486244 "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"
3215 323.87903 84400
3216 324.87183 781733
3217 325.87616 58304
3218 326.86887 491506
3219 327.87302 57032
3220 328.86588 149591
3221 357.84372 1755078 "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"
3222 358.84705 227966
3223 359.84067 3308778
3224 360.84402 427879
3225 361.83768 2589457
3226 362.8411 338154
3227 363.83466 1091533
3228 364.83798 147240
3229 365.8316 254076
3230
3231 NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
3232 SCANNUMBER: -1
3233 RETENTIONTIME: -1
3234 RETENTIONINDEX: 2293.5
3235 PRECURSORMZ: 367.8283
3236 PRECURSORTYPE: [M]+
3237 IONMODE: Positive
3238 SPECTRUMTYPE: Centroid
3239 FORMULA: C12H4Cl6
3240 INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
3241 INCHI:
3242 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
3243 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3244 COLLISIONENERGY: 70eV
3245 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3246 INSTRUMENTTYPE: GC-EI-Orbitrap
3247 IONIZATION: EI+
3248 LICENSE: CC BY-NC
3249 COMMENT:
3250 Num Peaks: 118
3251 73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
3252 73.04681 57476
3253 73.5112 29476
3254 74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3255 83.97617 56218
3256 85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3257 86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3258 90.49173 44002
3259 90.99567 32472
3260 91.05427 27277
3261 91.49959 30919
3262 96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
3263 98.01512 133004
3264 99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3265 107.97611 84343
3266 108.48003 50116
3267 108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3268 109.48566 54479
3269 109.9825 215494
3270 110.98105 61171
3271 119.97614 49388
3272 120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
3273 121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
3274 122.01508 119989
3275 123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3276 125.96448 145901
3277 126.96298 139985
3278 127.96149 45906
3279 131.97614 77638
3280 132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3281 133.97311 43869
3282 134.98088 36438
3283 137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
3284 143.95279 426571
3285 144.45441 46231
3286 144.95128 518072
3287 144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
3288 145.45294 59909
3289 145.9498 375499
3290 146.01502 146001
3291 146.4514 27963
3292 146.94827 51493
3293 147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3294 148.03067 82838
3295 149.04477 38976
3296 155.97597 38072
3297 156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
3298 157.99165 46142
3299 160.93318 31362
3300 161.43715 39863
3301 161.9317 55568
3302 162.43587 60388
3303 162.93028 40911
3304 163.43442 39603
3305 168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
3306 170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
3307 178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
3308 179.9201 61517
3309 180.91866 105500
3310 180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
3311 181.91719 31389
3312 181.99167 171559
3313 182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3314 183.98871 80929
3315 184.99661 45156
3316 191.95267 32998
3317 193.94952 25740
3318 201.01007 28268
3319 203.92946 46036
3320 204.91864 27706
3321 205.92651 44218
3322 215.9528 32365
3323 216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
3324 217.96841 914005
3325 218.97163 174850
3326 219.96542 573949
3327 220.96875 82699
3328 221.96249 94643
3329 225.04279 34534
3330 227.9294 34191
3331 229.92654 34162
3332 234.97116 27562
3333 237.8904 26616
3334 239.88756 32340
3335 251.92949 188559
3336 252.93764 185949
3337 253.9265 225013
3338 254.93463 178664
3339 255.92358 91846
3340 256.93185 63653
3341 270.94806 36967
3342 272.94516 26749
3343 280.94339 29758
3344 287.90616 1931071
3345 288.90942 262630
3346 289.90314 2492554
3347 290.90637 318058
3348 291.90021 1180105
3349 292.90341 148383
3350 293.89728 267800
3351 294.90008 29057
3352 322.87488 566478 "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"
3353 323.87881 99462
3354 324.87186 932705
3355 325.87595 121902
3356 326.8689 579577
3357 327.87176 72427
3358 328.86597 185670
3359 330.86307 28803
3360 357.84375 1294426 "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"
3361 358.84711 162895
3362 359.84073 2498988
3363 360.84415 310415
3364 361.83774 1928409
3365 362.8411 245951
3366 363.83472 820674
3367 364.83807 103641
3368 365.8316 195654
3369
3370 NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
3371 SCANNUMBER: -1
3372 RETENTIONTIME: -1
3373 RETENTIONINDEX: 2504.8
3374 PRECURSORMZ: 391.80481
3375 PRECURSORTYPE: [M]+
3376 IONMODE: Positive
3377 SPECTRUMTYPE: Centroid
3378 FORMULA: C12H3Cl7
3379 INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
3380 INCHI:
3381 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
3382 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3383 COLLISIONENERGY: 70eV
3384 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3385 INSTRUMENTTYPE: GC-EI-Orbitrap
3386 IONIZATION: EI+
3387 LICENSE: CC BY-NC
3388 COMMENT:
3389 Num Peaks: 122
3390 73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
3391 73.0468 39971
3392 74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3393 83.97613 42210
3394 85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3395 86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3396 89.98776 40502
3397 90.49173 45364
3398 90.99559 27944
3399 91.05424 30969
3400 95.9761 22043
3401 97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
3402 98.01511 61238
3403 106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
3404 107.47217 27740
3405 107.97608 102915
3406 108.47995 57727
3407 108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3408 109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
3409 110.0151 58007
3410 117.9371 21693
3411 119.9761 44531
3412 119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
3413 121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
3414 122.01507 72476
3415 125.46052 34042
3416 125.96443 203426
3417 126.45897 55841
3418 126.96295 200972
3419 127.46461 34183
3420 127.96147 56168
3421 130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
3422 131.9761 86933
3423 132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3424 133.97319 34141
3425 141.9371 26207
3426 142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
3427 143.94345 129582
3428 143.976 29648
3429 144.94194 57527
3430 146.01498 170141
3431 147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3432 155.97597 41708
3433 156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
3434 157.97296 26358
3435 160.93321 275102
3436 161.43491 39307
3437 161.93175 455646
3438 162.43341 49854
3439 162.93027 222075
3440 163.43188 35040
3441 163.92874 87935
3442 166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
3443 167.9761 40242
3444 168.94196 23075
3445 178.41779 25465
3446 178.91216 42363
3447 179.41618 34941
3448 179.91072 44525
3449 179.97597 100996
3450 180.41473 45014
3451 180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
3452 181.99155 179822
3453 182.99496 33027
3454 191.95273 42602
3455 193.94974 25912
3456 195.9019 31066
3457 196.90054 74280
3458 197.89903 56754
3459 198.89754 38073
3460 203.92952 26883
3461 204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
3462 206.9763 20614
3463 214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3"
3464 215.95273 137657
3465 216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
3466 217.94974 119056
3467 218.95775 78085
3468 219.94693 30079
3469 237.8904 20626
3470 251.92937 726661
3471 252.93256 139554
3472 253.92639 717337
3473 254.92966 96889
3474 255.92346 195870
3475 256.92676 31453
3476 261.89026 21240
3477 263.88751 32346
3478 285.89047 103154
3479 286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
3480 287.88745 151855
3481 288.89545 191413
3482 289.88464 85894
3483 290.89255 94385
3484 291.90131 37011
3485 321.86694 1209727
3486 322.87012 160656
3487 323.86392 1933824
3488 324.8671 247500
3489 325.86096 1138098
3490 326.8641 153575
3491 327.85797 360189
3492 328.86121 50951
3493 329.85492 25574
3494 356.83578 309802 "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"
3495 357.84088 47489
3496 358.83282 517099
3497 359.83777 90974
3498 360.82986 440087
3499 361.83398 69329
3500 362.82694 180250
3501 363.83026 22548
3502 364.82376 28817
3503 391.80481 803866 "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"
3504 392.80817 104528
3505 393.80167 1690056
3506 394.80502 232676
3507 395.79871 1517478
3508 396.80212 216255
3509 397.79572 817244
3510 398.79916 119227
3511 399.79269 220494
3512
3513 NAME: 2,2',5,5'-Tetrachlorobiphenyl
3514 SCANNUMBER: -1
3515 RETENTIONTIME: -1
3516 RETENTIONINDEX: 1967.4
3517 PRECURSORMZ: 289.92169
3518 PRECURSORTYPE: [M]+
3519 IONMODE: Positive
3520 SPECTRUMTYPE: Centroid
3521 FORMULA: C12H6Cl4
3522 INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
3523 INCHI:
3524 SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
3525 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3526 COLLISIONENERGY: 70eV
3527 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3528 INSTRUMENTTYPE: GC-EI-Orbitrap
3529 IONIZATION: EI+
3530 LICENSE: CC BY-NC
3531 COMMENT:
3532 Num Peaks: 70
3533 72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
3534 73.0468 80242
3535 74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3536 75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
3537 85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3538 86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3539 87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
3540 92.00343 567988
3541 92.50509 85530
3542 93.00199 198648
3543 96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
3544 98.01507 404479
3545 99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3546 106.51041 78043
3547 108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
3548 109.99176 853173
3549 110.49343 97244
3550 110.99026 579734
3551 111.98881 85321
3552 122.01504 252879
3553 123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3554 124.0307 133618
3555 126.97225 267640
3556 127.47623 73300
3557 127.97077 254758
3558 128.4747 72290
3559 128.96934 80746
3560 135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
3561 144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
3562 145.95906 116038
3563 146.01498 100325
3564 146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
3565 147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3566 148.03059 135381
3567 149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3568 150.04626 1694279
3569 151.04958 235049
3570 158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
3571 160.00728 74173
3572 169.96825 89886
3573 184.00725 795416
3574 185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
3575 186.00429 337156
3576 187.01213 154308
3577 193.96826 82187
3578 203.02562 305147
3579 205.02272 95630
3580 213.02127 202593
3581 219.98395 7135788
3582 220.98724 927331
3583 221.98093 4612360
3584 222.98428 591045
3585 223.97798 763507
3586 224.98137 92759
3587 253.94502 129445
3588 254.95282 3046484 "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"
3589 255.95593 477836
3590 256.94983 2943332
3591 257.95288 384284
3592 258.94696 913976
3593 259.94989 106619
3594 260.94409 100056
3595 289.92169 4850866 "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"
3596 290.92505 625450
3597 291.91867 6226534
3598 292.92203 807667
3599 293.91571 2993889
3600 294.91898 378662
3601 295.91266 648459
3602 296.91586 79360
3603
3604
3605 NAME: 2,3',4,6-Tetrachlorobiphenyl
3606 SCANNUMBER: -1
3607 RETENTIONTIME: -1
3608 RETENTIONINDEX: 1958
3609 PRECURSORMZ: 289.92172
3610 PRECURSORTYPE: [M]+
3611 IONMODE: Positive
3612 SPECTRUMTYPE: Centroid
3613 FORMULA: C12H6Cl4
3614 INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
3615 INCHI:
3616 SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
3617 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3618 COLLISIONENERGY: 70eV
3619 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3620 INSTRUMENTTYPE: GC-EI-Orbitrap
3621 IONIZATION: EI+
3622 LICENSE: CC BY-NC
3623 COMMENT:
3624 Num Peaks: 61
3625 74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
3626 75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
3627 85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3628 86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3629 87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
3630 92.00343 345697
3631 93.00201 111447
3632 96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
3633 98.01508 239063
3634 99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3635 108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3636 109.99177 414078
3637 110.99027 278224
3638 111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
3639 121.02834 84986
3640 122.01504 148529
3641 123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3642 124.03072 54174
3643 126.97225 181145
3644 127.47397 57521
3645 127.97076 165187
3646 128.9693 58802
3647 146.015 98418
3648 147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3649 147.06548 86753
3650 148.03066 69753
3651 149.02322 1010868
3652 150.04628 971692
3653 151.04956 137323
3654 160.0072 56012
3655 177.09088 57300
3656 182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3657 184.00726 527912
3658 185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
3659 186.00426 222024
3660 187.01215 91797
3661 193.9682 60086
3662 203.02564 159382
3663 205.02277 57946
3664 205.08565 57595
3665 213.02129 110882
3666 218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
3667 219.98398 3719134
3668 220.98724 579427
3669 221.98097 2286110
3670 222.98425 322337
3671 223.97798 390997
3672 253.94499 148375
3673 254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
3674 255.94209 187557
3675 256.94998 349915
3676 257.9393 94393
3677 258.94702 103314
3678 289.92172 4329966 "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"
3679 290.92511 612410
3680 291.9187 5407150
3681 292.92203 783945
3682 293.91571 2553950
3683 294.91888 377218
3684 295.91263 535235
3685 296.91598 73875
3686
3687 NAME: 2,3',5',6-Tetrachlorobiphenyl
3688 SCANNUMBER: -1
3689 RETENTIONTIME: -1
3690 RETENTIONINDEX: 1964.7
3691 PRECURSORMZ: 289.92172
3692 PRECURSORTYPE: [M]+
3693 IONMODE: Positive
3694 SPECTRUMTYPE: Centroid
3695 FORMULA: C12H6Cl4
3696 INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
3697 INCHI:
3698 SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
3699 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3700 COLLISIONENERGY: 70eV
3701 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3702 INSTRUMENTTYPE: GC-EI-Orbitrap
3703 IONIZATION: EI+
3704 LICENSE: CC BY-NC
3705 COMMENT:
3706 Num Peaks: 51
3707 74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3708 75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
3709 85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3710 86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3711 92.00343 10022139
3712 93.00198 3206603
3713 98.01509 7002333
3714 99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3715 108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
3716 109.99176 9472445
3717 110.99026 7249389
3718 122.01502 2568782
3719 123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3720 126.97224 4695100
3721 127.47616 1590950
3722 127.97076 4936486
3723 128.47467 1699812
3724 144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
3725 146.01492 1600908
3726 146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
3727 147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3728 148.03066 2657064
3729 149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3730 150.04626 28800946
3731 151.04962 2782250
3732 169.96837 1575990
3733 184.00726 15267581
3734 185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
3735 186.0043 6247950
3736 187.01201 3361732
3737 203.02566 2998792
3738 219.98396 114490120
3739 220.98727 15845796
3740 221.98094 75084184
3741 222.98424 10050279
3742 223.97798 12443963
3743 224.98134 1557077
3744 253.94496 3163522
3745 254.9529 17607464 "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"
3746 255.94205 5443356
3747 256.94998 17173664
3748 257.95276 3018352
3749 258.94696 5393340
3750 289.92172 122066280 "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"
3751 290.92508 15353658
3752 291.9187 154295952
3753 292.92203 20451212
3754 293.91568 61936836
3755 294.91894 9001801
3756 295.91263 11631765
3757 296.91598 1904012
3758
3759 NAME: 2,2',3,4',5-Pentachlorobiphenyl
3760 SCANNUMBER: -1
3761 RETENTIONTIME: -1
3762 RETENTIONINDEX: 2134.2
3763 PRECURSORMZ: 323.88272
3764 PRECURSORTYPE: [M]+
3765 IONMODE: Positive
3766 SPECTRUMTYPE: Centroid
3767 FORMULA: C12H5Cl5
3768 INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
3769 INCHI:
3770 SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
3771 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3772 COLLISIONENERGY: 70eV
3773 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3774 INSTRUMENTTYPE: GC-EI-Orbitrap
3775 IONIZATION: EI+
3776 LICENSE: CC BY-NC
3777 COMMENT:
3778 Num Peaks: 89
3779 73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
3780 73.5112 828937
3781 74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3782 75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
3783 83.97614 948542
3784 85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3785 86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3786 91.49956 828504
3787 92.00346 4153861
3788 92.50514 619015
3789 93.00204 1172871
3790 96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
3791 98.01511 3613357
3792 99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3793 107.97612 1159370
3794 108.98399 5734263 "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"
3795 109.48568 742034
3796 109.98249 4221164
3797 110.981 1390199
3798 119.97619 789206
3799 120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
3800 122.01507 3084588
3801 123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3802 124.03074 616613
3803 126.97229 8263970
3804 127.47397 1095289
3805 127.9708 8049811
3806 128.47246 890525
3807 128.96932 2529931
3808 131.97607 880075
3809 132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3810 134.01502 785739
3811 134.981 694237
3812 137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
3813 143.95277 1944843
3814 144.45679 667913
3815 144.95129 2619597
3816 145.45532 834756
3817 145.94984 1074221
3818 146.01508 3121011
3819 147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3820 148.03067 2710110
3821 149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3822 157.99167 883768
3823 158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
3824 162.93959 939836
3825 163.93811 645968
3826 181.99165 1207834
3827 182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3828 184.00729 18871096
3829 185.01062 3407926
3830 186.00435 6227024
3831 187.00768 727016
3832 193.96832 875071
3833 205.92641 584848
3834 217.96838 6022010
3835 218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
3836 219.96542 4627166
3837 220.97346 3082795
3838 221.96242 1099147
3839 222.97046 618837
3840 236.98692 1136109
3841 238.98372 682602
3842 246.98245 1204291
3843 248.97952 815047
3844 253.94508 57280164
3845 254.94836 7761293
3846 255.94206 55440044
3847 256.9454 7009622
3848 257.93912 17478932
3849 258.94244 2150148
3850 259.93622 2007112
3851 287.90591 785468
3852 288.914 23386100 "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"
3853 289.9169 3832980
3854 290.91101 29685224
3855 291.91394 4005193
3856 292.90805 14183492
3857 293.9111 1775306
3858 294.90497 2984590
3859 323.88272 35021692 "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"
3860 324.88605 4293714
3861 325.87967 55625832
3862 326.883 7154100
3863 327.87665 34696428
3864 328.87997 4499654
3865 329.87372 11441034
3866 330.87711 1418243
3867 331.87076 1811195
3868
3869 NAME: 2,3,3',4,5-Pentachlorobiphenyl
3870 SCANNUMBER: -1
3871 RETENTIONTIME: -1
3872 RETENTIONINDEX: 2258.7
3873 PRECURSORMZ: 323.88266
3874 PRECURSORTYPE: [M]+
3875 IONMODE: Positive
3876 SPECTRUMTYPE: Centroid
3877 FORMULA: C12H5Cl5
3878 INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
3879 INCHI:
3880 SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
3881 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3882 COLLISIONENERGY: 70eV
3883 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3884 INSTRUMENTTYPE: GC-EI-Orbitrap
3885 IONIZATION: EI+
3886 LICENSE: CC BY-NC
3887 COMMENT:
3888 Num Peaks: 58
3889 74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
3890 75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
3891 85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3892 86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3893 92.00344 3230023
3894 93.00199 968051
3895 98.01511 2377935
3896 99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3897 107.97609 1234356
3898 108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
3899 109.98248 3404975
3900 122.01504 2039627
3901 123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3902 126.97226 5951016
3903 127.97076 5522212
3904 128.47243 704096
3905 128.96927 1830038
3906 131.97609 1113315
3907 132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3908 143.95276 2042551
3909 144.95128 2883706
3910 145.94977 1107744
3911 146.01503 2175366
3912 147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3913 148.03064 1605556
3914 149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3915 182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3916 184.00726 15100134
3917 184.99654 711499
3918 185.0106 2250271
3919 186.00429 4730404
3920 193.9682 768854
3921 217.96837 5214658
3922 218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
3923 219.96535 4231638
3924 220.9735 2006493
3925 236.98671 956661
3926 246.98244 932084
3927 253.94501 38403068
3928 254.9483 5545256
3929 255.94203 36823152
3930 256.94534 3474397
3931 257.93909 11322146
3932 258.94244 1595360
3933 259.93619 1010009
3934 287.9061 1353893
3935 288.91422 1334546
3936 289.90314 1845523
3937 290.91119 1870134
3938 323.88266 43504888 "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"
3939 324.88602 3190552
3940 325.87961 69130656
3941 326.88296 5999174
3942 327.87656 43809764
3943 328.87994 5217890
3944 329.87363 13903349
3945 330.87698 1536312
3946 331.87064 2172725
3947
3948 NAME: 3,3',4,5,5'-Pentachlorobiphenyl
3949 SCANNUMBER: -1
3950 RETENTIONTIME: -1
3951 RETENTIONINDEX: 2316.2
3952 PRECURSORMZ: 323.88278
3953 PRECURSORTYPE: [M]+
3954 IONMODE: Positive
3955 SPECTRUMTYPE: Centroid
3956 FORMULA: C12H5Cl5
3957 INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
3958 INCHI:
3959 SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
3960 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
3961 COLLISIONENERGY: 70eV
3962 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
3963 INSTRUMENTTYPE: GC-EI-Orbitrap
3964 IONIZATION: EI+
3965 LICENSE: CC BY-NC
3966 COMMENT:
3967 Num Peaks: 59
3968 73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
3969 74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
3970 83.97617 860068
3971 85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
3972 86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
3973 92.00346 3116206
3974 93.00201 1008347
3975 98.01513 2732094
3976 99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
3977 107.97613 934995
3978 108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
3979 109.9825 3377600
3980 110.98101 1075884
3981 122.0151 1821010
3982 123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
3983 126.9723 6111749
3984 127.47396 862206
3985 127.97081 5795984
3986 128.96933 1829834
3987 132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
3988 143.95281 1700985
3989 144.95132 2217990
3990 145.94981 882647
3991 146.01504 1415864
3992 147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
3993 148.03068 1831282
3994 149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
3995 162.93965 883833
3996 181.99164 899784
3997 182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
3998 184.00734 13264301
3999 185.01067 2448793
4000 186.00436 4226800
4001 217.96843 5755302
4002 218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
4003 219.96545 4241614
4004 220.97359 2342590
4005 221.96252 1004010
4006 236.98683 1022114
4007 246.98244 1003759
4008 253.9451 34761116
4009 254.94846 4932495
4010 255.94211 33294622
4011 256.94546 4374900
4012 257.93915 10524256
4013 258.9426 1364412
4014 259.93628 1144513
4015 287.90622 1272897
4016 289.9032 1959947
4017 291.90027 1307598
4018 323.88278 47302104 "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"
4019 324.88611 6032019
4020 325.87973 75422216
4021 326.88306 9608936
4022 327.87665 47349400
4023 328.88004 6017132
4024 329.87369 15151001
4025 330.87704 1884597
4026 331.87082 2327663
4027
4028 NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
4029 SCANNUMBER: -1
4030 RETENTIONTIME: -1
4031 RETENTIONINDEX: 2305.4
4032 PRECURSORMZ: 357.84381
4033 PRECURSORTYPE: [M]+
4034 IONMODE: Positive
4035 SPECTRUMTYPE: Centroid
4036 FORMULA: C12H4Cl6
4037 INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
4038 INCHI:
4039 SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
4040 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4041 COLLISIONENERGY: 70eV
4042 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4043 INSTRUMENTTYPE: GC-EI-Orbitrap
4044 IONIZATION: EI+
4045 LICENSE: CC BY-NC
4046 COMMENT:
4047 Num Peaks: 92
4048 73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
4049 73.51123 663367
4050 74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
4051 83.97615 998969
4052 85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
4053 86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
4054 90.49174 938040
4055 90.99562 645830
4056 96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
4057 98.01512 2406776
4058 99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
4059 107.97614 1442993
4060 108.48004 1052114
4061 108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
4062 109.48563 1050958
4063 109.9825 3702698
4064 110.98102 955794
4065 119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
4066 121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
4067 122.01508 2094049
4068 123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
4069 125.96446 2576642
4070 126.96302 2626334
4071 127.96146 787590
4072 131.97607 1444228
4073 132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
4074 133.97305 811757
4075 134.98096 660191
4076 143.95281 6949772
4077 144.45444 783555
4078 144.95129 8602262
4079 145.45294 1003153
4080 145.94981 6544343
4081 146.015 2706630
4082 146.94833 1072226
4083 147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
4084 148.03064 1428140
4085 157.99167 880584
4086 161.43727 1004084
4087 161.93185 812571
4088 162.43571 1630895
4089 162.93036 647704
4090 163.43433 1031423
4091 168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
4092 179.9201 936038
4093 180.91864 1703436
4094 180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
4095 181.99162 3164480
4096 182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
4097 183.98872 1449937
4098 184.99651 991955
4099 203.92941 801798
4100 205.92648 847739
4101 215.9528 576653
4102 216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
4103 217.96841 15290175
4104 218.95776 1132590
4105 218.97171 3016501
4106 219.96544 9521972
4107 220.96875 1373041
4108 221.96251 1576848
4109 227.92937 662560
4110 229.92647 597331
4111 251.92946 3722046
4112 252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
4113 253.92647 4167814
4114 254.9346 3586176
4115 255.92349 1614014
4116 256.9317 1169147
4117 287.90616 31820882
4118 288.90948 4399560
4119 289.90314 40485136
4120 290.90652 5437886
4121 291.90018 19605134
4122 292.9035 2509861
4123 293.89728 4191456
4124 322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
4125 323.86426 1060358
4126 324.87192 4496002
4127 325.88031 1103428
4128 326.86893 2946534
4129 328.86588 924025
4130 357.84381 29869508 "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"
4131 358.84717 3866049
4132 359.84076 57028544
4133 360.84412 7236262
4134 361.83771 44783812
4135 362.84116 5676280
4136 363.83475 18634246
4137 364.83789 2427742
4138 365.8316 4302496
4139 366.83496 572278
4140
4141 NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
4142 SCANNUMBER: -1
4143 RETENTIONTIME: -1
4144 RETENTIONINDEX: 2357.8
4145 PRECURSORMZ: 357.84369
4146 PRECURSORTYPE: [M]+
4147 IONMODE: Positive
4148 SPECTRUMTYPE: Centroid
4149 FORMULA: C12H4Cl6
4150 INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
4151 INCHI:
4152 SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
4153 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4154 COLLISIONENERGY: 70eV
4155 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4156 INSTRUMENTTYPE: GC-EI-Orbitrap
4157 IONIZATION: EI+
4158 LICENSE: CC BY-NC
4159 COMMENT:
4160 Num Peaks: 104
4161 73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
4162 74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
4163 75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
4164 83.97616 294491
4165 85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
4166 91.49953 283128
4167 97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
4168 98.01509 281507
4169 99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
4170 107.97608 369111
4171 108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
4172 109.48558 387763
4173 109.98245 1440639
4174 117.93705 337337
4175 119.9761 662423
4176 121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
4177 122.01502 771255
4178 125.96442 1266073
4179 126.4661 469269
4180 126.96294 1219177
4181 127.46696 284794
4182 127.96144 370956
4183 130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
4184 131.97609 1442170
4185 132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
4186 133.97316 427863
4187 137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
4188 140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
4189 141.93709 752446
4190 142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
4191 143.95274 3565736
4192 144.45436 410113
4193 144.95126 3051477
4194 145.4529 489107
4195 145.94975 2040617
4196 146.01498 660408
4197 146.94827 302051
4198 147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
4199 148.03061 1193733
4200 155.976 686115
4201 156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
4202 160.9332 479063
4203 161.43729 318829
4204 161.93172 885015
4205 162.43593 434564
4206 162.93028 514086
4207 163.43434 281251
4208 165.937 240996
4209 166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
4210 178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3"
4211 179.92006 424405
4212 180.91855 279969
4213 181.99159 636678
4214 182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
4215 183.98869 498377
4216 184.99644 448225
4217 193.96831 312512
4218 201.91365 313873
4219 216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
4220 217.96834 8389829
4221 218.95766 336845
4222 218.97162 1529098
4223 219.96535 5302854
4224 220.96874 812624
4225 221.96239 939484
4226 225.91354 407466
4227 227.91072 344461
4228 238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5"
4229 250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5"
4230 251.92937 1710636
4231 252.93752 1529643
4232 253.92641 1861917
4233 254.93452 1343625
4234 255.92345 771049
4235 256.93155 451566
4236 263.8877 253133
4237 273.84851 239282
4238 286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True"
4239 287.90607 15321887
4240 288.90939 2391700
4241 289.90305 19137548
4242 290.9064 2805571
4243 291.90012 8967636
4244 292.90341 1243676
4245 293.89719 1968694
4246 294.90045 260167
4247 321.86688 456940
4248 322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
4249 323.86408 1063280
4250 324.87186 1337288
4251 325.87997 909981
4252 326.8689 909766
4253 327.87738 399537
4254 328.86572 300288
4255 357.84369 12992713 "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"
4256 358.84708 1856743
4257 359.84064 23564186
4258 360.84399 3399987
4259 361.83758 18467184
4260 362.841 2580178
4261 363.8346 7369355
4262 364.83792 1125528
4263 365.83151 1612944
4264 366.83478 258171
4265
4266 NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
4267 SCANNUMBER: -1
4268 RETENTIONTIME: -1
4269 RETENTIONINDEX: 2356.1
4270 PRECURSORMZ: 357.84381
4271 PRECURSORTYPE: [M]+
4272 IONMODE: Positive
4273 SPECTRUMTYPE: Centroid
4274 FORMULA: C12H4Cl6
4275 INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
4276 INCHI:
4277 SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
4278 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4279 COLLISIONENERGY: 70eV
4280 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4281 INSTRUMENTTYPE: GC-EI-Orbitrap
4282 IONIZATION: EI+
4283 LICENSE: CC BY-NC
4284 COMMENT:
4285 Num Peaks: 97
4286 73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
4287 73.5112 888113
4288 74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
4289 83.97616 1526535
4290 85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
4291 86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
4292 90.49174 1248544
4293 90.99564 830658
4294 91.49023 894521
4295 97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
4296 98.01511 3617165
4297 99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
4298 107.9761 2254180
4299 108.48005 1358138
4300 108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
4301 109.4786 1433628
4302 109.98252 5312850
4303 110.981 1364056
4304 119.97611 1175901
4305 121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
4306 122.01506 3341147
4307 123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
4308 125.96448 4264626
4309 126.963 3894158
4310 127.96148 1312804
4311 131.97615 2122677
4312 132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
4313 133.97311 1194141
4314 134.981 1058660
4315 143.95281 9675491
4316 144.45444 1069360
4317 144.95131 12390048
4318 145.45296 1478164
4319 145.9498 9017158
4320 146.01502 3783948
4321 146.94832 1226440
4322 147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
4323 148.03068 2326924
4324 155.97601 847179
4325 156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
4326 157.99176 1209532
4327 160.9332 1034838
4328 161.43747 884724
4329 161.93181 1728172
4330 162.4357 1288316
4331 162.93034 1094655
4332 163.43446 823267
4333 168.9418 1008663
4334 178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
4335 179.92004 2443621
4336 180.91858 3005291
4337 180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
4338 181.9171 899890
4339 181.99164 4571687
4340 182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
4341 183.98871 1973912
4342 184.99644 1452372
4343 204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
4344 205.92647 841973
4345 215.95279 1051354
4346 216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
4347 217.9684 22377460
4348 218.95779 1576934
4349 218.97174 4294898
4350 219.96542 14193202
4351 220.96875 2031920
4352 221.96251 2304943
4353 227.92946 916763
4354 229.9265 891234
4355 251.92946 5269947
4356 252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
4357 253.92647 5806923
4358 254.93456 5061928
4359 255.92364 2290014
4360 256.93173 1722982
4361 287.90616 45088884
4362 288.90945 6196442
4363 289.90314 59052752
4364 290.90646 7574166
4365 291.90018 28169676
4366 292.90353 3448884
4367 293.89725 5903061
4368 322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
4369 323.86414 1393039
4370 324.87201 5498215
4371 325.88 1072410
4372 326.86902 3467760
4373 328.86612 1026676
4374 357.84381 42607844 "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"
4375 358.84717 5473458
4376 359.84076 82236640
4377 360.84412 9960571
4378 361.83771 65406020
4379 362.8411 8307757
4380 363.83472 27444266
4381 364.83804 3473612
4382 365.83157 6450292
4383
4384 NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
4385 SCANNUMBER: -1
4386 RETENTIONTIME: -1
4387 RETENTIONINDEX: 2360.8
4388 PRECURSORMZ: 357.84372
4389 PRECURSORTYPE: [M]+
4390 IONMODE: Positive
4391 SPECTRUMTYPE: Centroid
4392 FORMULA: C12H4Cl6
4393 INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
4394 INCHI:
4395 SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
4396 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4397 COLLISIONENERGY: 70eV
4398 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4399 INSTRUMENTTYPE: GC-EI-Orbitrap
4400 IONIZATION: EI+
4401 LICENSE: CC BY-NC
4402 COMMENT:
4403 Num Peaks: 64
4404 73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
4405 73.51115 91322
4406 74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
4407 83.97617 98881
4408 85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
4409 86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
4410 90.49174 89333
4411 98.01509 225434
4412 107.9761 167810
4413 108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
4414 109.47864 122336
4415 109.98246 518143
4416 110.98093 103489
4417 122.01506 144111
4418 125.96446 384918
4419 126.96297 218407
4420 127.9615 97388
4421 132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
4422 133.97313 114920
4423 134.98091 80850
4424 143.95276 815390
4425 144.95126 946592
4426 145.45296 135219
4427 145.94977 711756
4428 146.01497 302571
4429 146.94824 145203
4430 147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
4431 148.03062 155194
4432 155.976 94804
4433 156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
4434 161.93175 198254
4435 179.92004 163013
4436 180.91862 247130
4437 180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
4438 181.99158 243818
4439 182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
4440 215.95264 95630
4441 216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
4442 217.96837 1874667
4443 219.96538 1460507
4444 221.96242 234049
4445 227.92929 97301
4446 251.9294 481983
4447 252.93759 283269
4448 253.92644 248543
4449 254.93457 392285
4450 255.9236 147868
4451 256.93167 91341
4452 287.9061 4360092
4453 289.90308 5085083
4454 291.90015 2231100
4455 292.90344 100469
4456 293.89719 614535
4457 324.87192 131577
4458 326.86899 86336
4459 357.84372 3741015 "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"
4460 358.84705 137305
4461 359.8407 7998616
4462 360.84406 219766
4463 361.83765 6181728
4464 362.84106 418871
4465 363.83469 2647986
4466 364.83792 132998
4467 365.8316 613472
4468
4469 NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
4470 SCANNUMBER: -1
4471 RETENTIONTIME: -1
4472 RETENTIONINDEX: 2504.6
4473 PRECURSORMZ: 391.8049
4474 PRECURSORTYPE: [M]+
4475 IONMODE: Positive
4476 SPECTRUMTYPE: Centroid
4477 FORMULA: C12H3Cl7
4478 INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
4479 INCHI:
4480 SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
4481 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4482 COLLISIONENERGY: 70eV
4483 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4484 INSTRUMENTTYPE: GC-EI-Orbitrap
4485 IONIZATION: EI+
4486 LICENSE: CC BY-NC
4487 COMMENT:
4488 Num Peaks: 111
4489 73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
4490 83.97612 850771
4491 85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
4492 86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
4493 89.98778 744837
4494 90.49172 869000
4495 90.99555 556373
4496 95.9761 396846
4497 97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
4498 98.01509 1184580
4499 107.4722 377646
4500 107.97611 1843994
4501 108.48001 947860
4502 108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
4503 109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
4504 109.47855 465996
4505 109.97317 377732
4506 119.97607 965078
4507 121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
4508 122.01503 1032812
4509 125.4605 481384
4510 125.96442 2729466
4511 126.45908 832848
4512 126.96295 3234580
4513 127.46458 577505
4514 127.96147 1035292
4515 130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
4516 131.97609 1901284
4517 132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
4518 133.9731 832827
4519 142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True"
4520 143.94344 3052032
4521 143.97606 912445
4522 144.94199 1849272
4523 145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
4524 146.01498 2816083
4525 147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
4526 155.97592 643607
4527 156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
4528 160.93323 4261446
4529 161.43488 527440
4530 161.93172 5616810
4531 162.93024 4427104
4532 163.43192 385800
4533 163.92874 1136300
4534 166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
4535 167.97598 532801
4536 168.94173 491041
4537 177.9138 520576
4538 178.91214 776584
4539 179.41621 717685
4540 179.91071 748976
4541 179.97597 1560750
4542 180.41482 687004
4543 180.90932 467136
4544 180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
4545 181.99158 2960392
4546 182.99484 582080
4547 183.98863 664792
4548 191.95254 463413
4549 195.90207 515974
4550 196.90053 1237884
4551 197.89908 1155779
4552 198.89745 626518
4553 215.9527 2484207
4554 216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
4555 217.94972 1323736
4556 218.95773 1026709
4557 219.94688 524760
4558 227.9294 381561
4559 250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
4560 251.92937 11578834
4561 252.93257 1989226
4562 253.92639 11297232
4563 254.92964 1216110
4564 255.92346 3549350
4565 256.92673 384236
4566 257.9205 422028
4567 263.88754 408944
4568 285.89041 1803433
4569 286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
4570 287.88751 2580656
4571 288.89554 3512341
4572 289.88452 658130
4573 290.89258 1751022
4574 291.88159 554055
4575 292.8895 424499
4576 321.86694 17859912
4577 322.87021 1279525
4578 323.86392 30706872
4579 324.86725 930191
4580 325.86093 19753512
4581 326.8642 1665235
4582 327.858 6149699
4583 329.8551 1037769
4584 356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
4585 357.84363 755315
4586 358.83286 2486036
4587 360.83002 2171418
4588 361.83694 707133
4589 362.82703 994409
4590 391.8049 14021705 "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"
4591 392.80823 2225136
4592 393.8017 37165104
4593 395.79868 35567436
4594 396.80209 2538994
4595 397.79565 18712486
4596 398.79907 1073375
4597 399.79269 5893396
4598 400.79611 756458
4599 401.78964 1083357
4600
4601
4602 NAME: cis-Prallethrin
4603 SCANNUMBER: -1
4604 RETENTIONTIME: -1
4605 RETENTIONINDEX: 2097
4606 PRECURSORMZ: 286.00912
4607 PRECURSORTYPE: [M]+
4608 IONMODE: Positive
4609 SPECTRUMTYPE: Centroid
4610 FORMULA: C19H24O3
4611 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
4612 INCHI:
4613 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
4614 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4615 COLLISIONENERGY: 70eV
4616 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4617 INSTRUMENTTYPE: GC-EI-Orbitrap
4618 IONIZATION: EI+
4619 LICENSE: CC BY-NC
4620 COMMENT:
4621 Num Peaks: 55
4622 73.0468 3485
4623 76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False"
4624 77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
4625 78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
4626 78.91778 2961
4627 79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
4628 80.05754 4737
4629 80.91573 2058
4630 81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
4631 82.07319 7959
4632 91.05422 23102 "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"
4633 92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
4634 93.06988 14246 "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"
4635 94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
4636 95.08552 28791 "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"
4637 102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False"
4638 103.05421 25609 "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"
4639 104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
4640 105.06987 34198 "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"
4641 106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False"
4642 107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
4643 108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
4644 109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
4645 115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
4646 119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
4647 121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
4648 123.11674 131100 "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"
4649 124.12013 13878
4650 125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True"
4651 128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
4652 131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
4653 132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
4654 133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
4655 134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
4656 135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True"
4657 141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
4658 147.06545 2056
4659 151.024 3887
4660 152.06171 2474
4661 153.0033 2716
4662 153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
4663 155.08537 1426
4664 168.11444 4821
4665 183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
4666 192.98 1683
4667 193.04964 3039
4668 208.03142 1634
4669 209.01143 4096
4670 221.08415 2379
4671 265.01968 1850
4672 281.05096 1431
4673 361.02612 1588
4674 401.05399 2560
4675 415.10605 1637
4676 549.16034 1658
4677
4678 NAME: trans-Prallethrin
4679 SCANNUMBER: -1
4680 RETENTIONTIME: -1
4681 RETENTIONINDEX: 2102.2
4682 PRECURSORMZ: 299.06155
4683 PRECURSORTYPE: [M]+
4684 IONMODE: Positive
4685 SPECTRUMTYPE: Centroid
4686 FORMULA: C19H24O3
4687 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
4688 INCHI:
4689 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
4690 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4691 COLLISIONENERGY: 70eV
4692 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4693 INSTRUMENTTYPE: GC-EI-Orbitrap
4694 IONIZATION: EI+
4695 LICENSE: CC BY-NC
4696 COMMENT:
4697 Num Peaks: 64
4698 77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
4699 78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
4700 78.91779 1802
4701 79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
4702 81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
4703 82.07321 7537
4704 83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
4705 89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True"
4706 91.05425 21011 "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"
4707 92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
4708 93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
4709 93.94123 1736
4710 95.08554 30522 "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"
4711 96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False"
4712 103.05423 21984 "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"
4713 104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
4714 105.0699 26431 "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"
4715 106.07321 5806
4716 107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
4717 108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
4718 109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
4719 115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
4720 118.07763 1419
4721 119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
4722 121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
4723 123.11678 115400 "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"
4724 124.12021 14638
4725 125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
4726 125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
4727 128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
4728 129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
4729 131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
4730 132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
4731 133.01358 1281
4732 133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
4733 134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
4734 135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
4735 138.98785 1304
4736 145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
4737 149.04478 2719
4738 150.04439 1243
4739 151.02402 1378
4740 151.04156 1492
4741 153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
4742 154.09404 1629
4743 155.08533 1206
4744 167.05531 1414
4745 168.11443 4174
4746 173.94962 1526
4747 194.99611 1534
4748 211.06036 3222
4749 221.08429 2537
4750 227.02205 2978
4751 229.00137 1221
4752 239.09489 2157
4753 281.05093 2444
4754 283.0304 7340
4755 295.10284 1200
4756 299.06155 2721
4757 327.03543 2045
4758 341.0874 3375
4759 360.02823 1600
4760 387.00201 1986
4761 490.1243 1179
4762
4763 NAME: cis-Resmethrin
4764 SCANNUMBER: -1
4765 RETENTIONTIME: -1
4766 RETENTIONINDEX: 2394.5
4767 PRECURSORMZ: 338.18805
4768 PRECURSORTYPE: [M]+
4769 IONMODE: Positive
4770 SPECTRUMTYPE: Centroid
4771 FORMULA: C22H26O3
4772 INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
4773 INCHI:
4774 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
4775 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4776 COLLISIONENERGY: 70eV
4777 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4778 INSTRUMENTTYPE: GC-EI-Orbitrap
4779 IONIZATION: EI+
4780 LICENSE: CC BY-NC
4781 COMMENT:
4782 Num Peaks: 74
4783 70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
4784 71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
4785 73.04678 4767
4786 77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
4787 78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
4788 79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
4789 80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
4790 80.91578 1887
4791 81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
4792 82.0732 7502
4793 83.0855 23717 "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"
4794 84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False"
4795 85.10119 24189 "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"
4796 86.10468 2479
4797 89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
4798 91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
4799 92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
4800 93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
4801 95.08553 26969 "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"
4802 96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False"
4803 97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
4804 99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True"
4805 102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
4806 103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
4807 105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
4808 107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
4809 109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
4810 110.10897 6989
4811 111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
4812 113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True"
4813 115.05422 47963 "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"
4814 116.05765 8746
4815 117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
4816 118.07777 2249
4817 121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
4818 123.11678 83964 "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"
4819 124.12018 9484
4820 125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
4821 127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
4822 127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
4823 128.06203 177502 "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"
4824 129.06982 31044 "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"
4825 130.07781 2865
4826 139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
4827 141.06978 38413 "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"
4828 142.07774 12383
4829 143.08548 134305 "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"
4830 144.08881 15731
4831 145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
4832 146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
4833 151.02396 2692
4834 152.06186 2647
4835 153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
4836 155.06021 13523
4837 157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
4838 165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
4839 166.07332 3661
4840 170.07254 5459
4841 171.08034 39488 "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"
4842 172.08814 23004
4843 184.0881 2283
4844 191.00064 5279
4845 207.03218 3478
4846 210.01092 2131
4847 223.06355 3839
4848 239.09477 5068
4849 268.97839 1807
4850 279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"
4851 281.05112 4049
4852 285.0094 2923
4853 285.07959 2107
4854 299.06152 4915
4855 355.06982 4485
4856 359.02862 3360
4857
4858 NAME: trans-Resmethrin
4859 SCANNUMBER: -1
4860 RETENTIONTIME: -1
4861 RETENTIONINDEX: 2407.6
4862 PRECURSORMZ: 326.96612
4863 PRECURSORTYPE: [M]+
4864 IONMODE: Positive
4865 SPECTRUMTYPE: Centroid
4866 FORMULA: C22H26O3
4867 INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
4868 INCHI:
4869 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
4870 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4871 COLLISIONENERGY: 70eV
4872 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4873 INSTRUMENTTYPE: GC-EI-Orbitrap
4874 IONIZATION: EI+
4875 LICENSE: CC BY-NC
4876 COMMENT:
4877 Num Peaks: 59
4878 76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
4879 77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
4880 78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
4881 79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
4882 80.05761 11321
4883 81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
4884 82.07323 21731
4885 83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True"
4886 89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
4887 91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
4888 92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
4889 93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
4890 94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
4891 95.08557 69865 "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"
4892 102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
4893 103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
4894 104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False"
4895 105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
4896 107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
4897 109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
4898 110.10907 13938
4899 115.05426 157655 "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"
4900 116.05762 25247
4901 117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
4902 119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True"
4903 121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
4904 121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
4905 123.11682 327467 "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"
4906 124.12019 31329
4907 126.0463 7522
4908 127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
4909 128.06206 570465 "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"
4910 129.06545 101824
4911 139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
4912 141.06987 120877 "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"
4913 142.07777 39941
4914 143.08553 382121 "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"
4915 144.08888 54648
4916 145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
4917 146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
4918 147.06563 14518
4919 147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True"
4920 149.04482 6220
4921 151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True"
4922 152.062 14102
4923 153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
4924 155.06035 34942
4925 157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
4926 161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True"
4927 166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False"
4928 170.07251 10417
4929 171.08035 112530 "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"
4930 172.08826 62862
4931 203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O"
4932 207.03226 8127
4933 239.09486 13133
4934 279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O"
4935 285.00973 6077
4936 323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"
4937
4938 NAME: cis-Tetramethrin
4939 SCANNUMBER: -1
4940 RETENTIONTIME: -1
4941 RETENTIONINDEX: 2448.8
4942 PRECURSORMZ: 327.03519
4943 PRECURSORTYPE: [M]+
4944 IONMODE: Positive
4945 SPECTRUMTYPE: Centroid
4946 FORMULA: C19H25NO4
4947 INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
4948 INCHI:
4949 SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
4950 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
4951 COLLISIONENERGY: 70eV
4952 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
4953 INSTRUMENTTYPE: GC-EI-Orbitrap
4954 IONIZATION: EI+
4955 LICENSE: CC BY-NC
4956 COMMENT:
4957 Num Peaks: 41
4958 70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
4959 77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
4960 78.91779 3265
4961 79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
4962 80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
4963 80.91577 6056
4964 82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False"
4965 83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True"
4966 91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4967 93.06992 14017 "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"
4968 93.94128 3024
4969 95.08553 9494 "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"
4970 105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
4971 106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False"
4972 107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
4973 108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
4974 109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
4975 121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4976 123.1168 10641 "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"
4977 128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
4978 135.04404 32272 "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"
4979 153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
4980 155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
4981 164.07051 278034 "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"
4982 165.07387 29044
4983 167.05531 3470
4984 183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
4985 211.00819 4021
4986 211.06033 5791
4987 225.04283 13760
4988 225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4"
4989 226.04178 4429
4990 227.0221 5511
4991 229.00142 4649
4992 239.09482 2864
4993 265.01965 3277
4994 266.99908 6288
4995 281.05106 3075
4996 282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"
4997 359.02835 3395
4998 360.02795 3051
4999
5000 NAME: trans-Tetramethrin
5001 SCANNUMBER: -1
5002 RETENTIONTIME: -1
5003 RETENTIONINDEX: 2468
5004 PRECURSORMZ: 327.03525
5005 PRECURSORTYPE: [M]+
5006 IONMODE: Positive
5007 SPECTRUMTYPE: Centroid
5008 FORMULA: C19H25NO4
5009 INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
5010 INCHI:
5011 SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
5012 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5013 COLLISIONENERGY: 70eV
5014 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5015 INSTRUMENTTYPE: GC-EI-Orbitrap
5016 IONIZATION: EI+
5017 LICENSE: CC BY-NC
5018 COMMENT:
5019 Num Peaks: 22
5020 77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
5021 79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
5022 80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
5023 81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5024 82.07327 18511
5025 91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5026 93.06995 81922 "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"
5027 94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5028 95.08556 74522 "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"
5029 105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5030 107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
5031 108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
5032 120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
5033 121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
5034 123.11681 214163 "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"
5035 124.12022 18323
5036 135.04407 149140 "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"
5037 136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True"
5038 164.07054 1199881 "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"
5039 165.07394 163046
5040 167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
5041 182.10455 14693
5042
5043 NAME: Bifenthrin
5044 SCANNUMBER: -1
5045 RETENTIONTIME: -1
5046 RETENTIONINDEX: 2464.2
5047 PRECURSORMZ: 355.06982
5048 PRECURSORTYPE: [M]+
5049 IONMODE: Positive
5050 SPECTRUMTYPE: Centroid
5051 FORMULA: C23H22ClF3O2
5052 INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
5053 INCHI:
5054 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
5055 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5056 COLLISIONENERGY: 70eV
5057 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5058 INSTRUMENTTYPE: GC-EI-Orbitrap
5059 IONIZATION: EI+
5060 LICENSE: CC BY-NC
5061 COMMENT:
5062 Num Peaks: 21
5063 77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5064 91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True"
5065 115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5066 127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
5067 139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5068 141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
5069 152.062 292204
5070 153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True"
5071 154.07318 73353
5072 164.062 117682
5073 165.06984 3238298 "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"
5074 166.07752 3989494 "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"
5075 167.08099 657728
5076 168.08434 59478
5077 176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
5078 178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
5079 179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
5080 180.0932 388519
5081 181.10103 5209914 "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"
5082 182.10442 725352
5083 183.10777 59089
5084
5085 NAME: Fenpropathrin
5086 SCANNUMBER: -1
5087 RETENTIONTIME: -1
5088 RETENTIONINDEX: 2481.2
5089 PRECURSORMZ: 349.16678
5090 PRECURSORTYPE: [M]+
5091 IONMODE: Positive
5092 SPECTRUMTYPE: Centroid
5093 FORMULA: C22H23NO3
5094 INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
5095 INCHI:
5096 SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C
5097 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5098 COLLISIONENERGY: 70eV
5099 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5100 INSTRUMENTTYPE: GC-EI-Orbitrap
5101 IONIZATION: EI+
5102 LICENSE: CC BY-NC
5103 COMMENT:
5104 Num Peaks: 69
5105 75.02606 21733
5106 76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
5107 77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5108 78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5109 79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5110 81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5111 83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
5112 84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
5113 88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
5114 89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5115 91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5116 93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
5117 94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5118 95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
5119 97.1012 651080 "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"
5120 98.10455 46424
5121 103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
5122 109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
5123 114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5124 115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5125 116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
5126 123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O"
5127 125.09609 349595 "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"
5128 126.0994 27717
5129 127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
5130 139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5131 140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
5132 141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5133 142.07312 31073
5134 151.02402 50197
5135 152.06195 372541
5136 153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5137 154.07329 44228
5138 155.0603 40137
5139 165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5140 167.05533 74360
5141 168.05702 57491
5142 169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5143 170.06793 20079
5144 177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
5145 178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
5146 179.06027 46954
5147 180.08066 340758 "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"
5148 181.06464 1984242 "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"
5149 182.06801 282913
5150 183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
5151 190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
5152 197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5153 198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5154 206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5155 207.03224 40348
5156 207.06775 61437
5157 208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
5158 209.08347 322968
5159 210.06744 257220 "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"
5160 211.06042 41834
5161 219.0679 42983
5162 225.04282 93236
5163 227.02205 36968
5164 239.09485 76553
5165 247.09908 23685
5166 265.0733 507390
5167 266.07654 85455
5168 290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO"
5169 299.06155 100278
5170 304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO"
5171 334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True"
5172 349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"
5173 359.02826 32863
5174
5175 NAME: cis-Phenothrin
5176 SCANNUMBER: -1
5177 RETENTIONTIME: -1
5178 RETENTIONINDEX: 2517.1
5179 PRECURSORMZ: 344.97644
5180 PRECURSORTYPE: [M]+
5181 IONMODE: Positive
5182 SPECTRUMTYPE: Centroid
5183 FORMULA: C23H26O3
5184 INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
5185 INCHI:
5186 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
5187 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5188 COLLISIONENERGY: 70eV
5189 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5190 INSTRUMENTTYPE: GC-EI-Orbitrap
5191 IONIZATION: EI+
5192 LICENSE: CC BY-NC
5193 COMMENT:
5194 Num Peaks: 62
5195 71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
5196 73.04684 3255
5197 74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
5198 77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5199 78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5200 79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5201 80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
5202 81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5203 82.07329 10900
5204 83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
5205 85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
5206 89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
5207 90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
5208 91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
5209 93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
5210 94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5211 95.08556 28649 "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"
5212 97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
5213 105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5214 107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
5215 109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5216 115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5217 116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5218 117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5219 121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
5220 123.1168 159763 "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"
5221 124.12017 20311
5222 127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
5223 128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5224 129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5225 131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
5226 139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5227 141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5228 142.07776 3222
5229 145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5230 147.06561 2715
5231 152.06195 14319
5232 153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5233 154.07768 19145
5234 155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5235 156.08885 7023
5236 164.06192 2460
5237 165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5238 166.07314 7208
5239 168.05693 45313
5240 169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5241 181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
5242 182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
5243 183.08037 191193 "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"
5244 184.08824 50440
5245 185.09148 5285
5246 191.00078 2084
5247 193.04996 3269
5248 197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
5249 207.03229 4256
5250 226.04187 8326
5251 235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
5252 252.07819 2175
5253 266.99912 2135
5254 281.05112 2430
5255 299.06162 2428
5256 355.0697 6142
5257
5258 NAME: trans-Phenothrin
5259 SCANNUMBER: -1
5260 RETENTIONTIME: -1
5261 RETENTIONINDEX: 2532.4
5262 PRECURSORMZ: 344.97592
5263 PRECURSORTYPE: [M]+
5264 IONMODE: Positive
5265 SPECTRUMTYPE: Centroid
5266 FORMULA: C23H26O3
5267 INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
5268 INCHI:
5269 SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
5270 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5271 COLLISIONENERGY: 70eV
5272 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5273 INSTRUMENTTYPE: GC-EI-Orbitrap
5274 IONIZATION: EI+
5275 LICENSE: CC BY-NC
5276 COMMENT:
5277 Num Peaks: 55
5278 73.04681 13420
5279 77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5280 78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5281 79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5282 80.05762 13406
5283 81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5284 82.07324 50495
5285 89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
5286 90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
5287 91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
5288 92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False"
5289 93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
5290 95.08554 142619 "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"
5291 97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
5292 103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5293 105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5294 107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
5295 109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5296 115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5297 116.05759 19074
5298 121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
5299 122.10449 9420
5300 123.1168 858460 "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"
5301 124.12022 93773
5302 127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
5303 128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5304 129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5305 139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5306 141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5307 142.07764 15454
5308 145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5309 149.04478 19722
5310 152.06195 54945
5311 153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5312 154.07761 86475
5313 155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5314 156.09328 29425
5315 157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
5316 164.06201 17449
5317 165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5318 166.07312 30136
5319 168.0569 209911
5320 169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5321 181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
5322 182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
5323 183.08034 808940 "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"
5324 184.08366 223484
5325 185.09157 14542
5326 193.07591 14464
5327 197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
5328 198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5329 209.01154 9507
5330 225.04285 10057
5331 227.02208 10678
5332 252.07805 12081
5333
5334 NAME: cis-Cyphenothrin
5335 SCANNUMBER: -1
5336 RETENTIONTIME: -1
5337 RETENTIONINDEX: 2652.8
5338 PRECURSORMZ: 375.18237
5339 PRECURSORTYPE: [M]+
5340 IONMODE: Positive
5341 SPECTRUMTYPE: Centroid
5342 FORMULA: C24H25NO3
5343 INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
5344 INCHI:
5345 SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
5346 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5347 COLLISIONENERGY: 70eV
5348 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5349 INSTRUMENTTYPE: GC-EI-Orbitrap
5350 IONIZATION: EI+
5351 LICENSE: CC BY-NC
5352 COMMENT:
5353 Num Peaks: 69
5354 76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
5355 77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5356 78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5357 79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5358 80.0576 11842
5359 81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5360 82.07323 20638
5361 83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
5362 88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
5363 89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5364 91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5365 92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False"
5366 93.06992 40490 "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"
5367 94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5368 95.08556 86727 "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"
5369 96.08891 8937
5370 97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
5371 97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
5372 103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5373 105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5374 107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
5375 109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5376 111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True"
5377 114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5378 115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5379 116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
5380 119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
5381 121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
5382 122.10449 10491
5383 123.11679 378371 "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"
5384 124.12021 39539
5385 126.04621 3840
5386 139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5387 139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
5388 140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
5389 141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5390 142.07314 6038
5391 149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
5392 151.02406 13523
5393 152.06197 84833
5394 153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5395 154.07307 9579
5396 155.06023 7438
5397 155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5398 165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5399 167.05531 23188
5400 167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
5401 168.05695 20042
5402 169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5403 170.06805 3908
5404 177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
5405 178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
5406 179.0603 5629
5407 180.08072 42508 "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"
5408 181.06468 253709 "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"
5409 182.06807 37325
5410 190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
5411 197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5412 198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5413 206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5414 207.03218 16884
5415 207.06807 15919
5416 208.03154 8365
5417 209.08353 41255
5418 210.08673 6747
5419 211.0605 5062
5420 226.04187 4267
5421 252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
5422 299.06155 4258
5423
5424 NAME: trans-Cyphenothrin
5425 SCANNUMBER: -1
5426 RETENTIONTIME: -1
5427 RETENTIONINDEX: 2656.7
5428 PRECURSORMZ: 365.31995
5429 PRECURSORTYPE: [M]+
5430 IONMODE: Positive
5431 SPECTRUMTYPE: Centroid
5432 FORMULA: C24H25NO3
5433 INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
5434 INCHI:
5435 SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
5436 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5437 COLLISIONENERGY: 70eV
5438 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5439 INSTRUMENTTYPE: GC-EI-Orbitrap
5440 IONIZATION: EI+
5441 LICENSE: CC BY-NC
5442 COMMENT:
5443 Num Peaks: 64
5444 75.02611 4378
5445 77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5446 78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5447 79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5448 80.05759 7270
5449 81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5450 82.07324 21961
5451 83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
5452 87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
5453 88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
5454 91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5455 93.06995 32349 "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"
5456 94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5457 95.08556 70935 "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"
5458 96.08889 3834
5459 97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
5460 103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5461 105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5462 107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
5463 109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5464 114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5465 115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5466 116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
5467 119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
5468 121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
5469 121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
5470 122.10458 8481
5471 123.11681 320912 "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"
5472 124.12022 32617
5473 127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
5474 139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5475 139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
5476 140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
5477 141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5478 149.04482 6578
5479 149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
5480 151.02403 9407
5481 152.06198 71352
5482 153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5483 154.07314 6561
5484 155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5485 167.05533 20198
5486 167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
5487 168.05704 14904
5488 169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5489 178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
5490 179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
5491 180.08069 34821 "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"
5492 181.06468 207550 "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"
5493 182.06816 29384
5494 183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
5495 190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
5496 197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5497 198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5498 206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5499 207.0323 12998
5500 207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
5501 208.03143 7608
5502 209.08356 33809
5503 210.08681 4434
5504 223.06329 3229
5505 228.02113 3623
5506 252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
5507 355.06982 6181
5508
5509 NAME: Flucythrinate_isomer1
5510 SCANNUMBER: -1
5511 RETENTIONTIME: -1
5512 RETENTIONINDEX: 2833.7
5513 PRECURSORMZ: 451.1593
5514 PRECURSORTYPE: [M]+
5515 IONMODE: Positive
5516 SPECTRUMTYPE: Centroid
5517 FORMULA: C26H23F2NO4
5518 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
5519 INCHI:
5520 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
5521 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5522 COLLISIONENERGY: 70eV
5523 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5524 INSTRUMENTTYPE: GC-EI-Orbitrap
5525 IONIZATION: EI+
5526 LICENSE: CC BY-NC
5527 COMMENT:
5528 Num Peaks: 73
5529 77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
5530 78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
5531 79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
5532 89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5533 90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
5534 91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5535 94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5536 95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
5537 103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5538 105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5539 106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
5540 107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
5541 108.0525 24633
5542 114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5543 115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5544 116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
5545 117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5546 119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
5547 121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
5548 123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
5549 127.03095 33413
5550 128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5551 129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5552 131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
5553 132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True"
5554 133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
5555 134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
5556 139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5557 141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5558 142.07774 9875
5559 145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5560 149.04489 16185
5561 151.02416 15217
5562 152.06204 84996
5563 153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5564 154.07765 14273
5565 155.06035 11997
5566 156.03812 24124
5567 157.04596 741528 "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"
5568 158.04932 68372
5569 163.00771 22953
5570 165.00484 11601
5571 167.05547 9069
5572 168.05705 23979
5573 169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5574 171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
5575 173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
5576 178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
5577 180.08073 59033 "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"
5578 181.06477 339918 "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"
5579 182.06821 48509
5580 183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
5581 184.03307 141135
5582 185.03645 13253
5583 190.06508 8658
5584 197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5585 198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5586 199.0929 314386 "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"
5587 200.09628 40481
5588 201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
5589 202.0388 8323
5590 206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5591 207.03235 15731
5592 207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False"
5593 208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
5594 209.01166 71986
5595 209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
5596 210.08688 10189
5597 210.99083 7675
5598 225.04298 244372
5599 225.07846 244219
5600 226.04186 47316
5601 451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"
5602
5603 NAME: Flucythrinate_isomer2
5604 SCANNUMBER: -1
5605 RETENTIONTIME: -1
5606 RETENTIONINDEX: 2862.3
5607 PRECURSORMZ: 451.15881
5608 PRECURSORTYPE: [M]+
5609 IONMODE: Positive
5610 SPECTRUMTYPE: Centroid
5611 FORMULA: C26H23F2NO4
5612 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
5613 INCHI:
5614 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
5615 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5616 COLLISIONENERGY: 70eV
5617 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5618 INSTRUMENTTYPE: GC-EI-Orbitrap
5619 IONIZATION: EI+
5620 LICENSE: CC BY-NC
5621 COMMENT:
5622 Num Peaks: 61
5623 75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
5624 78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
5625 90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
5626 92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
5627 95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
5628 95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
5629 103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5630 105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5631 107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
5632 108.05249 18718
5633 114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5634 115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5635 117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5636 119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
5637 121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
5638 128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5639 133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
5640 134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
5641 141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5642 145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
5643 151.02406 7548
5644 152.06195 11820
5645 153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5646 154.07327 8230
5647 155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5648 156.0379 21817
5649 157.04588 548015 "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"
5650 158.04922 48818
5651 168.05705 12295
5652 169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4"
5653 169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
5654 171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
5655 173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
5656 178.07767 7732
5657 180.08067 27264 "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"
5658 181.06467 183257 "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"
5659 182.06808 17540
5660 183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
5661 184.03294 90567
5662 184.08815 8372
5663 185.03638 6447
5664 197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5665 199.0928 214037 "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"
5666 200.09621 18311
5667 201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
5668 206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5669 207.03229 15547
5670 207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
5671 209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
5672 210.08676 6151
5673 210.99084 6629
5674 211.06044 7976
5675 225.04286 126499
5676 225.07837 142583
5677 226.04186 36572
5678 227.02212 21444
5679 266.99918 6939
5680 281.05106 7481
5681 283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2"
5682 285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F"
5683 299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"
5684
5685 NAME: cis-Fenvalerate
5686 SCANNUMBER: -1
5687 RETENTIONTIME: -1
5688 RETENTIONINDEX: 2945
5689 PRECURSORMZ: 419.1279
5690 PRECURSORTYPE: [M]+
5691 IONMODE: Positive
5692 SPECTRUMTYPE: Centroid
5693 FORMULA: C25H22ClNO3
5694 INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
5695 INCHI:
5696 SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
5697 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5698 COLLISIONENERGY: 70eV
5699 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5700 INSTRUMENTTYPE: GC-EI-Orbitrap
5701 IONIZATION: EI+
5702 LICENSE: CC BY-NC
5703 COMMENT:
5704 Num Peaks: 65
5705 75.02608 14592
5706 77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5707 78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
5708 79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5709 88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
5710 89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5711 90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
5712 91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5713 95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
5714 103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5715 105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5716 113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True"
5717 114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5718 115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5719 116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5720 117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5721 124.00746 61833
5722 125.01525 1120647 "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"
5723 126.01859 112807
5724 127.01228 363147
5725 128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5726 129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5727 131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
5728 139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
5729 140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
5730 141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5731 141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5732 143.00719 13904
5733 147.03142 35364
5734 151.02403 31766
5735 152.00226 300698
5736 152.06195 132072
5737 153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5738 153.99933 56006
5739 154.07773 15741
5740 155.0602 16457
5741 165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5742 167.06209 205940 "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"
5743 168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
5744 169.03464 41486
5745 169.06471 162993 "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"
5746 170.0126 11503
5747 170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False"
5748 171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
5749 178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
5750 179.06042 13127
5751 180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
5752 181.06465 479338 "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"
5753 182.06808 69678
5754 190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
5755 197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5756 198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5757 206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5758 207.03223 29534
5759 207.06813 23357
5760 208.03139 26373
5761 209.01155 16664
5762 209.08351 115820
5763 210.08673 22656
5764 223.06335 12484
5765 225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
5766 225.07832 590504
5767 226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
5768 285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
5769 419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
5770
5771 NAME: trans-Fenvalerate
5772 SCANNUMBER: -1
5773 RETENTIONTIME: -1
5774 RETENTIONINDEX: 2965.3
5775 PRECURSORMZ: 419.12869
5776 PRECURSORTYPE: [M]+
5777 IONMODE: Positive
5778 SPECTRUMTYPE: Centroid
5779 FORMULA: C25H22ClNO3
5780 INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
5781 INCHI:
5782 SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
5783 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5784 COLLISIONENERGY: 70eV
5785 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5786 INSTRUMENTTYPE: GC-EI-Orbitrap
5787 IONIZATION: EI+
5788 LICENSE: CC BY-NC
5789 COMMENT:
5790 Num Peaks: 82
5791 71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
5792 73.04681 10862
5793 77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5794 79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5795 80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
5796 80.91576 3133
5797 81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
5798 83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
5799 87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
5800 88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
5801 89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5802 91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5803 93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
5804 94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5805 95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
5806 96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
5807 102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5808 103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5809 104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
5810 105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5811 109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
5812 114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5813 115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5814 116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5815 117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5816 121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
5817 124.00743 14435
5818 125.01526 302741 "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"
5819 126.01864 26226
5820 127.01229 74137
5821 128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5822 129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5823 131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
5824 139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
5825 141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5826 141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5827 147.06546 8247
5828 149.04478 6476
5829 151.024 9991
5830 152.00227 4231
5831 152.06195 30126
5832 153.00325 3032
5833 153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5834 153.99933 13681
5835 154.0777 7049
5836 155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5837 165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5838 166.0733 3468
5839 167.06207 54223 "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"
5840 168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
5841 169.03462 36311
5842 169.05924 21108
5843 179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
5844 180.08073 15938 "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"
5845 181.06467 111029 "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"
5846 182.06819 8898
5847 183.0804 6012 "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"
5848 191.00081 5435
5849 192.97998 3358
5850 196.97513 10079
5851 197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5852 198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
5853 206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5854 207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
5855 208.0313 7578
5856 209.08366 10678
5857 210.08675 5559
5858 211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO"
5859 223.06364 3465
5860 225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
5861 225.07834 87530
5862 226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
5863 227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
5864 228.02106 6429
5865 229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2"
5866 251.00397 3618
5867 265.01971 5738
5868 267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN"
5869 283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
5870 324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl"
5871 341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl"
5872 419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
5873
5874 NAME: Deltamethrin
5875 SCANNUMBER: -1
5876 RETENTIONTIME: -1
5877 RETENTIONINDEX: 3045.5
5878 PRECURSORMZ: 489.12466
5879 PRECURSORTYPE: [M]+
5880 IONMODE: Positive
5881 SPECTRUMTYPE: Centroid
5882 FORMULA: C22H19Br2NO3
5883 INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
5884 INCHI:
5885 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
5886 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
5887 COLLISIONENERGY: 70eV
5888 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
5889 INSTRUMENTTYPE: GC-EI-Orbitrap
5890 IONIZATION: EI+
5891 LICENSE: CC BY-NC
5892 COMMENT:
5893 Num Peaks: 144
5894 73.04682 6109
5895 74.04641 4386
5896 74.97178 1157
5897 76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
5898 77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
5899 79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
5900 79.92563 1996
5901 80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
5902 80.91576 2614
5903 81.92363 3400
5904 85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
5905 87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
5906 88.95096 1647
5907 89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5908 89.95053 1151
5909 90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
5910 91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5911 92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
5912 93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
5913 94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
5914 97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
5915 102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5916 104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
5917 105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5918 106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
5919 107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
5920 109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
5921 113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
5922 114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
5923 116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5924 117.01863 3231
5925 120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
5926 128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5927 129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5928 133.01356 2148
5929 133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
5930 134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
5931 135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
5932 138.00792 1124
5933 139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
5934 142.07771 2077
5935 147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
5936 149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
5937 151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
5938 152.06206 4040
5939 153.00334 3192
5940 153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5941 154.98259 1623
5942 155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5943 162.96991 2227
5944 163.06074 1642
5945 164.94897 4087
5946 166.07318 1655
5947 166.92834 2539
5948 167.0554 3177
5949 169.03461 7625
5950 171.01392 4434
5951 171.98817 51678
5952 174.99394 1043
5953 179.03442 2660
5954 179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
5955 179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2"
5956 180.08067 16942 "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"
5957 180.98013 1804
5958 181.0647 88628 "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"
5959 182.06799 8941
5960 182.95955 2271
5961 183.27495 887
5962 184.0881 943
5963 191.00095 9064
5964 192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
5965 193.04985 3576
5966 197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
5967 197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
5968 197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3"
5969 203.00092 982
5970 206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
5971 207.03229 40656
5972 208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO"
5973 209.0116 5472
5974 209.08368 2994
5975 212.06384 4079
5976 213.00639 2981
5977 213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3"
5978 215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
5979 215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3"
5980 221.08437 4719
5981 222.08392 2104
5982 223.02722 1109
5983 224.02643 1093
5984 226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2"
5985 229.00143 10038
5986 230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br"
5987 234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO"
5988 240.0943 1187
5989 248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO"
5990 250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True"
5991 252.90463 24991
5992 252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2"
5993 254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
5994 254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3"
5995 265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO"
5996 266.01993 3206
5997 266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
5998 267.0686 2400
5999 267.99817 4604
6000 268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3"
6001 270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO"
6002 271.02756 1676
6003 279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br"
6004 285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3"
6005 285.07947 5094
6006 286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3"
6007 287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO"
6008 295.10263 1817
6009 300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2"
6010 302.05896 985
6011 323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO"
6012 324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2"
6013 327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2"
6014 339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO"
6015 341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2"
6016 342.01788 2554
6017 343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3"
6018 344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3"
6019 345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N"
6020 355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO"
6021 357.0657 4465
6022 387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2"
6023 387.07144 1639
6024 399.00595 1401
6025 400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"
6026 401.98511 1228
6027 413.05759 928
6028 415.10706 2801
6029 416.10822 2490
6030 429.08856 3227
6031 430.08932 2048
6032 431.08691 2595
6033 432.08722 1382
6034 447.34723 2964
6035 475.07217 3739
6036 475.14255 2122
6037 504.10764 1890
6038
6039 NAME: Chlorpyrifos oxon
6040 SCANNUMBER: -1
6041 RETENTIONTIME: -1
6042 RETENTIONINDEX: 1968.1
6043 PRECURSORMZ: 307.92197
6044 PRECURSORTYPE: [M]+
6045 IONMODE: Positive
6046 SPECTRUMTYPE: Centroid
6047 FORMULA: C9H11Cl3NO4P
6048 INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
6049 INCHI:
6050 SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
6051 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6052 COLLISIONENERGY: 70eV
6053 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6054 INSTRUMENTTYPE: GC-EI-Orbitrap
6055 IONIZATION: EI+
6056 LICENSE: CC BY-NC
6057 COMMENT:
6058 Num Peaks: 93
6059 75.02606 5795
6060 77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
6061 79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
6062 80.91576 6251
6063 80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True"
6064 87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
6065 90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True"
6066 91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6067 97.10118 13163
6068 97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
6069 98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
6070 99.97622 21345
6071 105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
6072 106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
6073 108.94201 59882
6074 109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
6075 110.93906 9710
6076 113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO"
6077 119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6078 120.94204 5589
6079 131.0855 6320
6080 132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3"
6081 133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
6082 134.94505 5844
6083 135.11684 7455
6084 135.9529 17775
6085 145.10114 7791
6086 149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P"
6087 151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP"
6088 159.11674 7871
6089 160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False"
6090 161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True"
6091 163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP"
6092 167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP"
6093 168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
6094 169.91383 44483
6095 170.9216 134959
6096 171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N"
6097 172.91875 37535
6098 177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P"
6099 179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True"
6100 180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False"
6101 181.91373 8671
6102 182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4"
6103 187.14789 7921
6104 189.16356 6040
6105 189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P"
6106 191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP"
6107 196.91951 281194 "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"
6108 197.92316 30739
6109 198.91653 253516
6110 199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP"
6111 200.91356 81410
6112 201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P"
6113 202.91087 7596
6114 205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP"
6115 206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P"
6116 207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P"
6117 208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4"
6118 209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True"
6119 210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P"
6120 211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP"
6121 223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P"
6122 225.04277 8244
6123 225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP"
6124 229.19476 6663
6125 240.90929 6439
6126 241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
6127 242.92032 32488
6128 243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
6129 244.21399 13134
6130 244.91745 20500
6131 245.9111 54352
6132 251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True"
6133 257.22623 11696
6134 259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True"
6135 261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP"
6136 268.97821 12675
6137 269.94836 381008 "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"
6138 270.9516 33395
6139 271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
6140 272.94907 16751
6141 273.94244 31812
6142 277.89368 73737 "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"
6143 279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
6144 281.88782 18790
6145 287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True"
6146 297.97955 174921 "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"
6147 298.98257 14997
6148 299.97653 108395
6149 300.06042 20068
6150 300.97998 10650
6151 301.97369 11266
6152
6153 NAME: lambda-Cyhalothrin
6154 SCANNUMBER: -1
6155 RETENTIONTIME: -1
6156 RETENTIONINDEX: 2585.3
6157 PRECURSORMZ: 449.1003
6158 PRECURSORTYPE: [M]+
6159 IONMODE: Positive
6160 SPECTRUMTYPE: Centroid
6161 FORMULA: C23H19ClF3NO3
6162 INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
6163 INCHI:
6164 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
6165 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6166 COLLISIONENERGY: 70eV
6167 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6168 INSTRUMENTTYPE: GC-EI-Orbitrap
6169 IONIZATION: EI+
6170 LICENSE: CC BY-NC
6171 COMMENT:
6172 Num Peaks: 41
6173 75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
6174 77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6175 79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6176 89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6177 91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6178 93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6179 95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
6180 109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
6181 114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
6182 115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6183 116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
6184 127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
6185 139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6186 141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
6187 145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3"
6188 151.02406 30861
6189 152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
6190 153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6191 154.07324 23030
6192 155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
6193 159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2"
6194 161.05722 300326 "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"
6195 168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
6196 169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
6197 177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True"
6198 178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
6199 179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
6200 180.08073 329106 "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"
6201 181.0647 2081925 "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"
6202 182.06804 271768
6203 183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
6204 197.03386 577028 "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"
6205 198.03719 75738
6206 199.03093 162571
6207 206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
6208 207.06796 63048
6209 208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
6210 209.08357 274066
6211 210.08684 63100
6212 225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
6213 314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"
6214
6215 NAME: Tefluthrin
6216 SCANNUMBER: -1
6217 RETENTIONTIME: -1
6218 RETENTIONINDEX: 1811.8
6219 PRECURSORMZ: 383.08758
6220 PRECURSORTYPE: [M]+
6221 IONMODE: Positive
6222 SPECTRUMTYPE: Centroid
6223 FORMULA: C17H14ClF7O2
6224 INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
6225 INCHI:
6226 SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F
6227 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6228 COLLISIONENERGY: 70eV
6229 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6230 INSTRUMENTTYPE: GC-EI-Orbitrap
6231 IONIZATION: EI+
6232 LICENSE: CC BY-NC
6233 COMMENT:
6234 Num Peaks: 26
6235 77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
6236 87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
6237 91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6238 93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6239 101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
6240 107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
6241 125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
6242 127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
6243 128.03871 229570
6244 137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2"
6245 141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
6246 142.05437 476028
6247 143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True"
6248 145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True"
6249 157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True"
6250 159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True"
6251 161.05719 1793897 "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"
6252 163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True"
6253 165.02583 359237
6254 176.02438 404157
6255 177.03206 17756670 "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"
6256 178.03536 1512541
6257 191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O"
6258 197.03381 3212558 "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"
6259 198.03716 273577
6260 199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
6261
6262 NAME: Transfluthrin
6263 SCANNUMBER: -1
6264 RETENTIONTIME: -1
6265 RETENTIONINDEX: 1902.5
6266 PRECURSORMZ: 338.04614
6267 PRECURSORTYPE: [M]+
6268 IONMODE: Positive
6269 SPECTRUMTYPE: Centroid
6270 FORMULA: C15H12Cl2F4O2
6271 INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
6272 INCHI:
6273 SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F
6274 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6275 COLLISIONENERGY: 70eV
6276 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6277 INSTRUMENTTYPE: GC-EI-Orbitrap
6278 IONIZATION: EI+
6279 LICENSE: CC BY-NC
6280 COMMENT:
6281 Num Peaks: 55
6282 72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True"
6283 75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
6284 77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
6285 79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
6286 81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
6287 81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6288 84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
6289 86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
6290 89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6291 91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6292 92.05762 315817
6293 92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3"
6294 93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6295 95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
6296 99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2"
6297 101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
6298 108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
6299 109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
6300 110.95774 222972
6301 112.00748 80571
6302 113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4"
6303 113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True"
6304 115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
6305 119.06043 291199
6306 120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True"
6307 122.95774 176220
6308 124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O"
6309 125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
6310 127.03094 3306818 "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"
6311 128.03433 382819
6312 129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
6313 130.03139 119634
6314 137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4"
6315 137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
6316 141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2"
6317 143.01034 1309310 "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"
6318 144.01375 84344
6319 149.04486 111851
6320 153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
6321 155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O"
6322 160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2"
6323 163.01645 7489238 "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"
6324 164.01984 577055
6325 165.00458 1073062
6326 166.00792 77233
6327 167.00162 169406
6328 176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O"
6329 189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4"
6330 191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True"
6331 243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4"
6332 292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True"
6333 307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O"
6334 335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"
6335 336.04907 95435
6336 337.04263 191767
6337
6338 NAME: cis-Permethrin
6339 SCANNUMBER: -1
6340 RETENTIONTIME: -1
6341 RETENTIONINDEX: 2686.3
6342 PRECURSORMZ: 375.05478
6343 PRECURSORTYPE: [M]+
6344 IONMODE: Positive
6345 SPECTRUMTYPE: Centroid
6346 FORMULA: C21H20Cl2O3
6347 INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
6348 INCHI:
6349 SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
6350 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6351 COLLISIONENERGY: 70eV
6352 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6353 INSTRUMENTTYPE: GC-EI-Orbitrap
6354 IONIZATION: EI+
6355 LICENSE: CC BY-NC
6356 COMMENT:
6357 Num Peaks: 35
6358 77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6359 78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
6360 79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6361 89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
6362 90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
6363 91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
6364 115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6365 127.03095 550642 "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"
6366 128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6367 129.02797 251794
6368 130.03139 31150
6369 139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6370 141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
6371 152.06201 128686
6372 153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6373 154.07765 168769
6374 155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
6375 155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6376 156.08885 39178
6377 163.00758 308163 "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"
6378 165.00464 205199
6379 165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
6380 166.07327 64548
6381 167.00165 29505
6382 168.05693 454171
6383 169.06032 80604
6384 181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
6385 182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
6386 183.08038 2873350 "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"
6387 184.08372 449815
6388 193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
6389 218.04939 30618
6390 219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
6391 225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2"
6392 255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
6393
6394 NAME: trans-Permethrin
6395 SCANNUMBER: -1
6396 RETENTIONTIME: -1
6397 RETENTIONINDEX: 2701.9
6398 PRECURSORMZ: 375.05478
6399 PRECURSORTYPE: [M]+
6400 IONMODE: Positive
6401 SPECTRUMTYPE: Centroid
6402 FORMULA: C21H20Cl2O3
6403 INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
6404 INCHI:
6405 SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
6406 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6407 COLLISIONENERGY: 70eV
6408 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6409 INSTRUMENTTYPE: GC-EI-Orbitrap
6410 IONIZATION: EI+
6411 LICENSE: CC BY-NC
6412 COMMENT:
6413 Num Peaks: 39
6414 77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6415 79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6416 89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6417 90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
6418 91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6419 92.05766 39375
6420 93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6421 95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
6422 108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
6423 109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
6424 115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6425 116.0576 22450
6426 119.06042 31463
6427 127.03095 532000 "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"
6428 128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6429 129.02797 244909
6430 130.0314 21956
6431 139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6432 141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
6433 152.06203 105191
6434 153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6435 154.07767 143242
6436 155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6437 156.08887 42405
6438 163.00758 318749 "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"
6439 165.00462 200413
6440 165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
6441 166.07333 54206
6442 167.00165 36417
6443 168.05696 389725
6444 169.06036 90372
6445 181.06477 171677 "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"
6446 182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
6447 183.0804 2148120 "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"
6448 184.08377 342251
6449 185.08702 25043
6450 193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
6451 219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
6452 255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
6453
6454 NAME: cis-Allethrin
6455 SCANNUMBER: -1
6456 RETENTIONTIME: -1
6457 RETENTIONINDEX: 2071.8
6458 PRECURSORMZ: 285.00964
6459 PRECURSORTYPE: [M]+
6460 IONMODE: Positive
6461 SPECTRUMTYPE: Centroid
6462 FORMULA: C19H26O3
6463 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
6464 INCHI:
6465 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
6466 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6467 COLLISIONENERGY: 70eV
6468 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6469 INSTRUMENTTYPE: GC-EI-Orbitrap
6470 IONIZATION: EI+
6471 LICENSE: CC BY-NC
6472 COMMENT:
6473 Num Peaks: 51
6474 77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
6475 78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
6476 79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
6477 80.05756 7447
6478 80.91576 5079
6479 81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6480 82.07324 15296
6481 83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
6482 91.05424 44509 "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"
6483 92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False"
6484 93.0699 41981 "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"
6485 94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
6486 95.08552 41118 "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"
6487 96.08888 4779
6488 97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True"
6489 104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False"
6490 105.06988 26241 "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"
6491 106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False"
6492 107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
6493 108.05694 20025 "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"
6494 109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
6495 111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
6496 111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
6497 116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
6498 119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6499 121.06475 17662 "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"
6500 122.06799 2713
6501 123.11676 161507 "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"
6502 124.12018 16329
6503 125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
6504 128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6505 130.07761 2114
6506 133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
6507 134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False"
6508 135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
6509 136.08823 33292 "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"
6510 137.09152 6315
6511 149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
6512 150.04417 5103
6513 153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
6514 168.11429 5728
6515 193.04967 3075
6516 210.01076 3623
6517 221.08417 4618
6518 223.06361 4912
6519 240.09386 3075
6520 252.98322 1767
6521 285.00964 7726
6522 326.96594 1685
6523 356.06967 6731
6524 417.03497 1843
6525
6526 NAME: trans-Allethrin
6527 SCANNUMBER: -1
6528 RETENTIONTIME: -1
6529 RETENTIONINDEX: 2075.1
6530 PRECURSORMZ: 301.05789
6531 PRECURSORTYPE: [M]+
6532 IONMODE: Positive
6533 SPECTRUMTYPE: Centroid
6534 FORMULA: C19H26O3
6535 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
6536 INCHI:
6537 SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
6538 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6539 COLLISIONENERGY: 70eV
6540 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6541 INSTRUMENTTYPE: GC-EI-Orbitrap
6542 IONIZATION: EI+
6543 LICENSE: CC BY-NC
6544 COMMENT:
6545 Num Peaks: 47
6546 77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
6547 78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
6548 79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
6549 80.05749 14070
6550 80.91573 3163
6551 81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6552 82.0732 16380
6553 83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
6554 91.05421 117345 "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"
6555 92.05756 10904
6556 93.06988 65191 "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"
6557 94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
6558 95.0855 63316 "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"
6559 96.08887 6089
6560 103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
6561 105.06985 33523 "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"
6562 106.07327 6329
6563 107.08549 34703 "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"
6564 108.05691 31851 "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"
6565 109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
6566 111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
6567 111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
6568 115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6569 119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True"
6570 121.06473 30147 "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"
6571 122.10892 4851
6572 123.11674 260756 "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"
6573 124.12011 26556
6574 125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
6575 133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
6576 135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
6577 136.08816 55709 "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"
6578 137.09142 7685
6579 139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True"
6580 153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
6581 154.0775 3701
6582 165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
6583 167.05522 4493
6584 168.11432 8785
6585 209.01143 3741
6586 221.08417 3143
6587 227.02193 3590
6588 237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
6589 281.05087 4505
6590 285.00961 6199
6591 355.06961 4563
6592 359.02817 5503
6593
6594 NAME: cis-Cypermethrin_isomer1
6595 SCANNUMBER: -1
6596 RETENTIONTIME: -1
6597 RETENTIONINDEX: 2809.3
6598 PRECURSORMZ: 415.03662
6599 PRECURSORTYPE: [M]+
6600 IONMODE: Positive
6601 SPECTRUMTYPE: Centroid
6602 FORMULA: C22H19Cl2NO3
6603 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
6604 INCHI:
6605 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
6606 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6607 COLLISIONENERGY: 70eV
6608 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6609 INSTRUMENTTYPE: GC-EI-Orbitrap
6610 IONIZATION: EI+
6611 LICENSE: CC BY-NC
6612 COMMENT:
6613 Num Peaks: 80
6614 71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
6615 73.0468 6543
6616 75.02607 13304
6617 76.03078 5603
6618 77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6619 78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
6620 79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6621 80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
6622 81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6623 82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
6624 83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
6625 84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
6626 89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6627 91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6628 92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
6629 93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6630 94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
6631 95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
6632 96.08881 5993
6633 97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
6634 99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
6635 103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
6636 105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
6637 107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
6638 115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6639 116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
6640 119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6641 123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
6642 125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
6643 127.03088 102233 "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"
6644 128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6645 129.02791 11900
6646 135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
6647 140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
6648 141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
6649 142.07774 5538
6650 145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
6651 147.06545 12140
6652 151.02405 6605
6653 152.06197 36771
6654 153.00331 6812
6655 153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6656 155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
6657 163.00751 51893 "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"
6658 164.01082 5093
6659 165.00455 23021
6660 165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
6661 167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O"
6662 169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
6663 170.06796 4715
6664 172.99597 39000
6665 173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO"
6666 174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO"
6667 178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
6668 179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
6669 180.08066 33155 "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"
6670 181.06467 392954 "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"
6671 182.06804 43407
6672 192.98001 5461
6673 194.99583 4050
6674 197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
6675 198.95419 3943
6676 206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
6677 207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
6678 207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
6679 208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
6680 209.01155 12704
6681 209.08348 70404 "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"
6682 210.08675 12542
6683 214.98561 4107
6684 221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2"
6685 223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
6686 225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
6687 226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
6688 265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
6689 266.01938 4396
6690 281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
6691 285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
6692 301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
6693 355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
6694
6695 NAME: trans-Cypermethrin_isomer1
6696 SCANNUMBER: -1
6697 RETENTIONTIME: -1
6698 RETENTIONINDEX: 2817.3
6699 PRECURSORMZ: 402.05316
6700 PRECURSORTYPE: [M]+
6701 IONMODE: Positive
6702 SPECTRUMTYPE: Centroid
6703 FORMULA: C22H19Cl2NO3
6704 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
6705 INCHI:
6706 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
6707 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6708 COLLISIONENERGY: 70eV
6709 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6710 INSTRUMENTTYPE: GC-EI-Orbitrap
6711 IONIZATION: EI+
6712 LICENSE: CC BY-NC
6713 COMMENT:
6714 Num Peaks: 72
6715 73.04679 3509
6716 74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
6717 75.02609 2869
6718 76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
6719 77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6720 79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6721 80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
6722 81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6723 83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
6724 84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
6725 88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
6726 89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6727 91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6728 92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
6729 93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6730 95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
6731 97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
6732 103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
6733 105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
6734 108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
6735 109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
6736 110.95766 3904
6737 111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
6738 114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
6739 115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6740 116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
6741 119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6742 125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
6743 127.03088 134997 "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"
6744 127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
6745 128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6746 129.02791 44678
6747 139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6748 141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
6749 142.07317 2650
6750 151.024 6578
6751 152.06195 34139
6752 153.00328 2060
6753 153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6754 154.07759 3718
6755 155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6756 163.00752 74164 "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"
6757 164.01102 4619
6758 165.00453 45763
6759 167.00159 8144
6760 167.05534 8536
6761 168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
6762 169.03461 12391
6763 171.01372 3002
6764 178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
6765 179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
6766 180.08063 25663 "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"
6767 181.06464 155107 "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"
6768 182.06812 22920
6769 183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
6770 184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
6771 190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
6772 197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
6773 206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
6774 207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
6775 207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
6776 208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
6777 209.01152 2267
6778 209.08368 31139
6779 210.08688 4182
6780 227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
6781 241.09155 2702
6782 251.85982 2059
6783 265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
6784 266.01984 2284
6785 299.06152 3833
6786 355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
6787
6788 NAME: cis-Cypermethrin_isomer2
6789 SCANNUMBER: -1
6790 RETENTIONTIME: -1
6791 RETENTIONINDEX: 2831.8
6792 PRECURSORMZ: 415.03766
6793 PRECURSORTYPE: [M]+
6794 IONMODE: Positive
6795 SPECTRUMTYPE: Centroid
6796 FORMULA: C22H19Cl2NO3
6797 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
6798 INCHI:
6799 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
6800 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6801 COLLISIONENERGY: 70eV
6802 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6803 INSTRUMENTTYPE: GC-EI-Orbitrap
6804 IONIZATION: EI+
6805 LICENSE: CC BY-NC
6806 COMMENT:
6807 Num Peaks: 95
6808 75.02606 2479
6809 76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
6810 77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6811 79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6812 79.92562 2559
6813 80.91579 3733
6814 81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6815 82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
6816 88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
6817 89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6818 91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6819 92.05766 8519
6820 93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6821 97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
6822 98.03635 2416
6823 108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
6824 109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
6825 110.10908 2219
6826 110.95767 3711
6827 111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
6828 113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
6829 114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
6830 115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
6831 116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
6832 118.99786 1934
6833 119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6834 120.97701 5015
6835 123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
6836 127.03088 116149 "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"
6837 128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6838 129.02792 39836
6839 130.07767 2397
6840 131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
6841 131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
6842 133.01347 3152
6843 135.06244 1804
6844 139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6845 142.07771 3623
6846 146.93837 1912
6847 149.04478 6348
6848 153.00304 2845
6849 153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6850 155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6851 156.03806 2969
6852 163.00751 67781 "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"
6853 164.01086 4341
6854 165.00459 47240
6855 166.00784 2732
6856 167.00146 5586
6857 168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
6858 171.95164 3433
6859 178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
6860 178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2"
6861 179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
6862 180.08069 22605 "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"
6863 180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2"
6864 181.06468 170043 "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"
6865 182.06808 3574
6866 191.00093 6119
6867 192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
6868 193.04985 2668
6869 194.99602 3895
6870 196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
6871 197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
6872 197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
6873 198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
6874 207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
6875 207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
6876 208.03154 12792
6877 209.01154 9948
6878 209.08345 26375 "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"
6879 210.08666 2158
6880 211.06046 6684
6881 222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N"
6882 223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
6883 228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
6884 248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O"
6885 250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
6886 265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
6887 266.01932 2399
6888 281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
6889 282.04999 6076
6890 295.10315 2243
6891 301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
6892 302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True"
6893 341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2"
6894 355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
6895 356.06943 2705
6896 361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
6897 415.03766 2093
6898 415.10611 2925
6899 416.03723 1940
6900 418.99466 1995
6901 429.08844 5174
6902 489.12549 1773
6903
6904 NAME: trans-Cypermethrin_isomer2
6905 SCANNUMBER: -1
6906 RETENTIONTIME: -1
6907 RETENTIONINDEX: 2841.7
6908 PRECURSORMZ: 415.03699
6909 PRECURSORTYPE: [M]+
6910 IONMODE: Positive
6911 SPECTRUMTYPE: Centroid
6912 FORMULA: C22H19Cl2NO3
6913 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
6914 INCHI:
6915 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
6916 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
6917 COLLISIONENERGY: 70eV
6918 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
6919 INSTRUMENTTYPE: GC-EI-Orbitrap
6920 IONIZATION: EI+
6921 LICENSE: CC BY-NC
6922 COMMENT:
6923 Num Peaks: 141
6924 70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False"
6925 73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
6926 74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
6927 75.02606 2066
6928 76.03075 830
6929 77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
6930 78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
6931 79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
6932 80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
6933 80.91578 1713
6934 81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
6935 81.92355 1232
6936 84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
6937 87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
6938 89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
6939 91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6940 92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
6941 93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
6942 94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
6943 95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
6944 96.08891 1586
6945 100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
6946 102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
6947 104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
6948 105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
6949 106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
6950 107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
6951 108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
6952 109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
6953 114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
6954 115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6955 116.04948 6013 "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"
6956 117.01867 700
6957 117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
6958 118.07323 2268
6959 119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6960 120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
6961 121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
6962 126.04633 954
6963 127.03089 37317 "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"
6964 128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
6965 129.02788 13118
6966 130.07761 978
6967 131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
6968 133.01355 810
6969 133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
6970 135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
6971 137.0085 715
6972 137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
6973 138.98779 429
6974 139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
6975 140.06206 821
6976 141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
6977 142.07777 2574
6978 143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
6979 145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
6980 147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
6981 147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
6982 149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
6983 150.0444 755
6984 151.02403 1825
6985 152.06195 8863
6986 153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
6987 154.07762 1360
6988 154.98247 1118
6989 155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
6990 155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6991 156.09312 594
6992 157.04588 15151
6993 161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
6994 163.00749 21020 "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"
6995 163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
6996 163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
6997 164.01065 799
6998 164.94879 3281
6999 165.00453 11706
7000 165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
7001 165.16365 416
7002 167.00172 2043
7003 168.0571 4927 "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"
7004 169.03462 9278
7005 169.06461 9382 "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"
7006 171.95175 1742
7007 173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
7008 175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
7009 179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
7010 180.08069 6679 "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"
7011 181.06468 35788 "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"
7012 182.06798 5706
7013 184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO"
7014 184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
7015 191.00099 1197
7016 192.00058 453
7017 193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
7018 195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN"
7019 196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
7020 197.05962 5945 "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"
7021 198.95433 3122
7022 199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
7023 201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O"
7024 201.16351 589
7025 202.07754 644
7026 206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
7027 207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
7028 208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
7029 209.01154 747
7030 209.08369 18868 "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"
7031 210.08688 3123
7032 212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O"
7033 213.04038 1102
7034 214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2"
7035 225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
7036 225.07803 4373 "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"
7037 226.04179 2950
7038 228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
7039 248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O"
7040 266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2"
7041 266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl"
7042 267.99829 1626
7043 268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
7044 271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2"
7045 279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2"
7046 281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
7047 283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
7048 284.02988 1692
7049 285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
7050 285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O"
7051 286.00906 475
7052 295.10303 2431
7053 324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2"
7054 326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3"
7055 327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O"
7056 339.03839 687
7057 342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3"
7058 357.0661 2511
7059 359.02835 3686
7060 361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
7061 400.98431 928
7062 415.03699 1393
7063 416.10632 913
7064 491.12134 551
7065
7066 NAME: cis-Cyfluthrin_isomer1
7067 SCANNUMBER: -1
7068 RETENTIONTIME: -1
7069 RETENTIONINDEX: 2764.2
7070 PRECURSORMZ: 401.0545
7071 PRECURSORTYPE: [M]+
7072 IONMODE: Positive
7073 SPECTRUMTYPE: Centroid
7074 FORMULA: C22H18Cl2FNO3
7075 INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
7076 INCHI:
7077 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
7078 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7079 COLLISIONENERGY: 70eV
7080 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7081 INSTRUMENTTYPE: GC-EI-Orbitrap
7082 IONIZATION: EI+
7083 LICENSE: CC BY-NC
7084 COMMENT:
7085 Num Peaks: 66
7086 74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
7087 75.02612 5837
7088 77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7089 78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
7090 78.91786 2764
7091 83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
7092 84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
7093 87.04411 2496
7094 89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7095 91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
7096 92.05766 13388
7097 93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
7098 93.9414 2724
7099 94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
7100 104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
7101 107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7102 107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
7103 108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
7104 108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
7105 115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
7106 119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
7107 120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
7108 125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
7109 127.03095 113874 "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"
7110 129.02802 38935
7111 135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
7112 139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
7113 149.04491 4342
7114 151.02414 13757
7115 152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
7116 159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
7117 161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
7118 163.00761 69958 "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"
7119 164.01088 3431
7120 165.00465 35079
7121 166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
7122 169.03467 11647
7123 169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
7124 170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
7125 171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
7126 177.05727 3428
7127 178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
7128 183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
7129 184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
7130 198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN"
7131 199.05534 85192 "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"
7132 200.05859 18126
7133 205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False"
7134 206.06009 190039 "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"
7135 207.03238 32947 "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"
7136 207.06338 10910
7137 210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO"
7138 211.06055 3391
7139 215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
7140 216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
7141 223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
7142 224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO"
7143 226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
7144 227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
7145 227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
7146 228.07744 3209
7147 285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False"
7148 300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
7149 313.11368 2626
7150 342.99674 3076
7151 344.97629 2326
7152
7153 NAME: trans-Cyfluthrin_isomer1
7154 SCANNUMBER: -1
7155 RETENTIONTIME: -1
7156 RETENTIONINDEX: 2779.2
7157 PRECURSORMZ: 401.05386
7158 PRECURSORTYPE: [M]+
7159 IONMODE: Positive
7160 SPECTRUMTYPE: Centroid
7161 FORMULA: C22H18Cl2FNO3
7162 INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
7163 INCHI:
7164 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
7165 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7166 COLLISIONENERGY: 70eV
7167 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7168 INSTRUMENTTYPE: GC-EI-Orbitrap
7169 IONIZATION: EI+
7170 LICENSE: CC BY-NC
7171 COMMENT:
7172 Num Peaks: 77
7173 71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
7174 75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
7175 77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7176 79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
7177 81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
7178 82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
7179 83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
7180 84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
7181 85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
7182 89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7183 91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
7184 92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
7185 93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
7186 94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
7187 95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
7188 98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
7189 105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
7190 107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7191 108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
7192 109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
7193 110.95779 7642
7194 115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
7195 119.06031 13834
7196 120.97719 3115
7197 121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
7198 125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
7199 127.03091 192499 "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"
7200 128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
7201 129.02795 61862
7202 130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
7203 132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
7204 133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
7205 134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
7206 135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
7207 139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
7208 151.02405 19048
7209 153.0034 5664
7210 159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
7211 163.00754 103177 "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"
7212 164.01076 6876
7213 165.00456 64242
7214 166.00794 3034
7215 167.0016 11619
7216 167.0553 7972
7217 169.03462 11413
7218 169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
7219 170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
7220 171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
7221 172.06799 2355
7222 177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
7223 178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
7224 179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
7225 181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
7226 186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
7227 187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
7228 198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
7229 199.05527 155880 "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"
7230 200.0585 19907
7231 206.06003 234217 "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"
7232 207.03232 29200 "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"
7233 207.06331 36186
7234 209.01152 2624
7235 210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3"
7236 211.06047 4170
7237 215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
7238 216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
7239 224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3"
7240 225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
7241 226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
7242 227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
7243 227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
7244 228.02115 7105
7245 228.03928 6125
7246 229.0015 2603
7247 267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO"
7248 268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
7249 283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
7250
7251 NAME: cis-Cyfluthrin_isomer2
7252 SCANNUMBER: -1
7253 RETENTIONTIME: -1
7254 RETENTIONINDEX: 2787.2
7255 PRECURSORMZ: 431.08688
7256 PRECURSORTYPE: [M]+
7257 IONMODE: Positive
7258 SPECTRUMTYPE: Centroid
7259 FORMULA: C22H18Cl2FNO3
7260 INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
7261 INCHI:
7262 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
7263 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7264 COLLISIONENERGY: 70eV
7265 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7266 INSTRUMENTTYPE: GC-EI-Orbitrap
7267 IONIZATION: EI+
7268 LICENSE: CC BY-NC
7269 COMMENT:
7270 Num Peaks: 89
7271 71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
7272 74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
7273 76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
7274 77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7275 80.91579 1602
7276 81.92351 1652
7277 83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
7278 84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
7279 85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
7280 86.9859 2126
7281 87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
7282 89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7283 91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
7284 92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
7285 103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
7286 104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
7287 108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
7288 110.95758 2118
7289 111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
7290 116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
7291 117.01865 2833
7292 117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
7293 121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
7294 123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
7295 127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
7296 127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
7297 130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO"
7298 131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
7299 132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
7300 133.01355 6658
7301 134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
7302 137.00851 1382
7303 139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
7304 147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
7305 147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
7306 150.04443 1386
7307 152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN"
7308 154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
7309 159.06029 9955
7310 163.00755 53522 "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"
7311 165.00459 5013
7312 165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
7313 166.07327 2836
7314 170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
7315 171.95178 1675
7316 172.06805 1854
7317 177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
7318 178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
7319 179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
7320 181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
7321 183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
7322 186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
7323 191.00098 3315
7324 192.98027 2439
7325 194.99582 2261
7326 196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
7327 197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
7328 206.06004 135483 "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"
7329 207.03236 33009 "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"
7330 207.06332 12799
7331 208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN"
7332 209.01161 8003
7333 209.08153 1624
7334 210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
7335 216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
7336 223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
7337 226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
7338 227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
7339 228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
7340 228.03891 3488
7341 229.00153 3673
7342 230.98062 4905
7343 239.09496 3860
7344 265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
7345 281.05118 5993
7346 282.05121 1573
7347 285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO"
7348 300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
7349 301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO"
7350 327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True"
7351 341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
7352 344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3"
7353 357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3"
7354 360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2"
7355 399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"
7356 400.98483 2213
7357 429.08865 2862
7358 431.08688 3223
7359 549.16266 1672
7360
7361 NAME: trans-Cyfluthrin_Isomer2
7362 SCANNUMBER: -1
7363 RETENTIONTIME: -1
7364 RETENTIONINDEX: 2793.6
7365 PRECURSORMZ: 429.08887
7366 PRECURSORTYPE: [M]+
7367 IONMODE: Positive
7368 SPECTRUMTYPE: Centroid
7369 FORMULA: C22H18Cl2FNO3
7370 INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
7371 INCHI:
7372 SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
7373 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7374 COLLISIONENERGY: 70eV
7375 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7376 INSTRUMENTTYPE: GC-EI-Orbitrap
7377 IONIZATION: EI+
7378 LICENSE: CC BY-NC
7379 COMMENT:
7380 Num Peaks: 104
7381 73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F"
7382 74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
7383 77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7384 79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
7385 79.92564 2475
7386 81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
7387 81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
7388 81.92364 2914
7389 83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
7390 84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
7391 88.95087 1897
7392 95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
7393 101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
7394 103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
7395 104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
7396 105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
7397 106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
7398 107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7399 108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
7400 108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
7401 115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
7402 118.07777 4231
7403 121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
7404 123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
7405 125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
7406 127.03092 51873 "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"
7407 127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
7408 128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
7409 129.02791 28291
7410 132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
7411 133.01335 7614
7412 134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
7413 138.98791 1538
7414 141.16376 1115
7415 146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
7416 149.04483 6455
7417 149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
7418 151.02409 10695
7419 152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
7420 153.00333 4110
7421 153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
7422 154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
7423 159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
7424 163.00755 28547 "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"
7425 164.01092 2317
7426 165.00456 21174
7427 165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
7428 166.07317 1825
7429 167.00177 4485
7430 169.03462 7641
7431 170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
7432 171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F"
7433 171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
7434 178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
7435 179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
7436 179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO"
7437 187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
7438 191.00102 3073
7439 192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
7440 192.98019 3817
7441 193.04991 4191
7442 194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
7443 196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
7444 198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
7445 199.05522 40328 "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"
7446 200.05827 10267
7447 202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False"
7448 206.06003 107486 "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"
7449 207.0323 22767 "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"
7450 207.06334 11800
7451 209.01161 6119
7452 210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN"
7453 210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
7454 212.05951 3131
7455 213.05737 1864
7456 215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
7457 216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
7458 223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
7459 226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
7460 228.03877 2990
7461 230.98067 1226
7462 237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O"
7463 254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO"
7464 265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
7465 266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl"
7466 267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False"
7467 283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
7468 284.02933 3279
7469 285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
7470 295.10342 2742
7471 300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
7472 301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO"
7473 325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3"
7474 341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
7475 345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3"
7476 355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2"
7477 358.06632 2074
7478 361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2"
7479 369.12228 1597
7480 387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3"
7481 415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"
7482 415.10678 2093
7483 429.08887 2799
7484 475.07336 1286
7485
7486 NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
7487 SCANNUMBER: -1
7488 RETENTIONTIME: -1
7489 RETENTIONINDEX: 2796.5
7490 PRECURSORMZ: 389.813293457031
7491 PRECURSORTYPE: [M]+
7492 IONMODE: Positive
7493 SPECTRUMTYPE: Centroid
7494 FORMULA: C12H2Cl6O2
7495 INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
7496 INCHI:
7497 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
7498 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7499 COLLISIONENERGY: 70eV
7500 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7501 INSTRUMENTTYPE: GC-EI-Orbitrap
7502 IONIZATION: EI+
7503 LICENSE: CC BY-NC
7504 COMMENT:
7505 Num Peaks:90
7506 74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
7507 83.97583 57215
7508 84.04407 61287
7509 85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
7510 85.10082 81874
7511 86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
7512 87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
7513 94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
7514 95.97564 50491
7515 96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
7516 98.98054 57441
7517 107.97566 67217
7518 108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
7519 110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
7520 112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
7521 117.93658 138533
7522 119.93368 118942
7523 129.93658 105192
7524 130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
7525 131.94292 369573
7526 132.94136 141949
7527 141.93649 252542
7528 143.93344 192080
7529 152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
7530 154.90216 90233
7531 158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True"
7532 159.93765 106213
7533 162.42618 93510
7534 163.42454 158684
7535 164.4232 100238
7536 164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
7537 166.90224 130731
7538 176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
7539 178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4"
7540 180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
7541 182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O"
7542 191.95181 212255
7543 193.90781 366167
7544 193.94888 148605
7545 194.90631 426773
7546 195.40808 55591
7547 195.90485 368299
7548 196.90337 143223
7549 207.03134 98706
7550 226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3"
7551 227.90945 72832
7552 228.91762 133160
7553 254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O"
7554 256.91248 145751
7555 261.88931 927194
7556 262.8923 100961
7557 263.88635 1183622
7558 264.88962 127304
7559 265.88342 555330
7560 266.88648 64829
7561 267.88052 119257
7562 289.88437 80500
7563 291.8812 99904
7564 296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5"
7565 298.85492 257882
7566 300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O"
7567 317.87851 104957
7568 319.87567 133844
7569 321.8912 72690
7570 324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
7571 325.85599 153923
7572 326.84967 2054361
7573 327.85297 237626
7574 328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
7575 329.85025 155594
7576 330.84366 418624
7577 332.84097 62282
7578 352.84738 398300
7579 353.85516 72636
7580 354.84448 631215
7581 355.85208 124021
7582 356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6"
7583 357.84967 84097
7584 358.83838 136644
7585 387.81625 2650596 "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"
7586 388.81967 342415
7587 389.81326 5015280
7588 390.81659 636734
7589 391.81024 4034112
7590 392.81351 528415
7591 393.80704 1693016
7592 394.81049 227318
7593 395.80405 390456
7594 396.80746 50570
7595 397.80087 52807
7596
7597 NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
7598 SCANNUMBER: -1
7599 RETENTIONTIME: -1
7600 RETENTIONINDEX: 2956.7
7601 PRECURSORMZ: 425.771240234375
7602 PRECURSORTYPE: [M]+
7603 IONMODE: Positive
7604 SPECTRUMTYPE: Centroid
7605 FORMULA: C12HCl7O2
7606 INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
7607 INCHI:
7608 SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
7609 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7610 COLLISIONENERGY: 70eV
7611 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7612 INSTRUMENTTYPE: GC-EI-Orbitrap
7613 IONIZATION: EI+
7614 LICENSE: CC BY-NC
7615 COMMENT:
7616 Num Peaks:112
7617 70.07742 55811
7618 83.97584 124375
7619 84.09301 63580
7620 85.1008 44180
7621 86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
7622 94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
7623 95.97572 124441
7624 96.99341 54076
7625 107.97562 255652
7626 109.97269 74748
7627 110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
7628 112.95611 46242
7629 117.93664 177057
7630 118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
7631 119.9336 120800
7632 120.94147 64975
7633 129.9366 113390
7634 130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
7635 131.43893 45910
7636 131.93356 81863
7637 132.94145 98595
7638 141.93649 326110
7639 142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
7640 143.93353 207083
7641 144.94148 68912
7642 146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
7643 147.92473 178266
7644 148.92325 361165
7645 149.92183 178166
7646 150.92041 57772
7647 152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
7648 154.90221 105846
7649 155.97501 73447
7650 164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
7651 166.90224 99132
7652 175.91954 62617
7653 176.91806 187085
7654 177.91649 78704
7655 178.90205 89972
7656 178.96372 100207
7657 179.40636 83250
7658 180.40497 172769
7659 180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
7660 181.4035 141674
7661 182.40202 65541
7662 182.89693 55144
7663 189.87094 43454
7664 192.97932 44894
7665 207.03137 179836
7666 210.88806 211692
7667 211.88673 511796
7668 212.38829 61729
7669 212.88522 451317
7670 213.38704 59068
7671 213.88376 292831
7672 214.8824 81431
7673 225.91263 283898
7674 227.90978 255517
7675 229.90692 83931
7676 260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4"
7677 261.87067 47021
7678 262.87857 158807
7679 264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O"
7680 288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O"
7681 290.87338 178437
7682 292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2"
7683 295.85001 696813
7684 296.85355 75529
7685 297.84705 1126608
7686 298.85007 133044
7687 299.84409 755166
7688 300.84735 68388
7689 301.84116 234051
7690 323.84454 63969
7691 325.84186 123180
7692 326.8501 77797
7693 327.8392 77567
7694 330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6"
7695 332.81604 222983
7696 334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O"
7697 336.80984 78154
7698 351.84003 90448
7699 353.83649 162852
7700 355.8342 106276
7701 358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
7702 359.8169 111888
7703 360.81058 1761950
7704 361.81375 198494
7705 362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
7706 363.81067 159081
7707 364.80456 630755
7708 365.80817 68402
7709 366.80151 139753
7710 386.80829 208596
7711 387.81595 107118
7712 388.80539 412518
7713 389.81335 180327
7714 390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7"
7715 391.80994 151320
7716 392.79974 152128
7717 393.80707 67545
7718 421.77728 1936122 "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"
7719 422.78058 252312
7720 423.77426 4311631
7721 424.77759 568034
7722 425.77124 4126381
7723 426.77435 534219
7724 427.76782 2193466
7725 428.77124 284870
7726 429.7648 701857
7727 430.76816 99014
7728 431.76166 130159
7729
7730 NAME: Estragole
7731 SCANNUMBER: -1
7732 RETENTIONTIME: -1
7733 RETENTIONINDEX: 1202.2
7734 PRECURSORMZ: 148.08815
7735 PRECURSORTYPE: [M]+
7736 IONMODE: Positive
7737 SPECTRUMTYPE: Centroid
7738 FORMULA: C10H12O
7739 INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
7740 INCHI:
7741 SMILES: COC1=CC=C(C=C1)CC=C
7742 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7743 COLLISIONENERGY: 70eV
7744 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7745 INSTRUMENTTYPE: GC-EI-Orbitrap
7746 IONIZATION: EI+
7747 LICENSE: CC BY-NC
7748 COMMENT:
7749 Num Peaks: 29
7750 74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
7751 76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
7752 77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
7753 78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
7754 79.04168 3352284
7755 89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
7756 90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
7757 91.05427 18015294 "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"
7758 92.05762 1599755
7759 102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
7760 103.05427 6749555 "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"
7761 104.06206 1355521 "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"
7762 105.06993 9782420 "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"
7763 106.07327 970145
7764 107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7765 115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
7766 116.06207 5539473 "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"
7767 117.06987 19592694 "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"
7768 118.07322 2317303
7769 119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True"
7770 121.06479 12931898 "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"
7771 122.06815 995290
7772 131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
7773 132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
7774 133.06482 5294918 "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"
7775 134.06818 536167
7776 147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
7777 148.08815 30406186 "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"
7778 149.09154 3059958
7779
7780 NAME: Benzyl benzoate
7781 SCANNUMBER: -1
7782 RETENTIONTIME: -1
7783 RETENTIONINDEX: 1776.6
7784 PRECURSORMZ: 212.08305
7785 PRECURSORTYPE: [M]+
7786 IONMODE: Positive
7787 SPECTRUMTYPE: Centroid
7788 FORMULA: C14H12O2
7789 INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
7790 INCHI:
7791 SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
7792 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7793 COLLISIONENERGY: 70eV
7794 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7795 INSTRUMENTTYPE: GC-EI-Orbitrap
7796 IONIZATION: EI+
7797 LICENSE: CC BY-NC
7798 COMMENT:
7799 Num Peaks: 20
7800 77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7801 78.04195 938126
7802 79.04164 2090052
7803 89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7804 90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
7805 91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
7806 92.05756 922203
7807 95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
7808 105.03348 32539244 "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"
7809 106.0368 2441540
7810 107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7811 152.06194 609541
7812 165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
7813 166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
7814 167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
7815 168.08878 1500957
7816 193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O"
7817 194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
7818 195.07578 1930031
7819 212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"
7820
7821 NAME: Benzyl cinnamate
7822 SCANNUMBER: -1
7823 RETENTIONTIME: -1
7824 RETENTIONINDEX: 2110.2
7825 PRECURSORMZ: 238.0988
7826 PRECURSORTYPE: [M]+
7827 IONMODE: Positive
7828 SPECTRUMTYPE: Centroid
7829 FORMULA: C16H14O2
7830 INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
7831 INCHI:
7832 SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
7833 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7834 COLLISIONENERGY: 70eV
7835 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7836 INSTRUMENTTYPE: GC-EI-Orbitrap
7837 IONIZATION: EI+
7838 LICENSE: CC BY-NC
7839 COMMENT:
7840 Num Peaks: 36
7841 74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
7842 75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
7843 76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
7844 77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7845 78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
7846 79.04166 827043
7847 89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7848 90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
7849 91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
7850 92.05758 839010
7851 95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
7852 102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
7853 103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
7854 104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
7855 105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
7856 107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
7857 115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
7858 116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
7859 131.04913 9143830 "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"
7860 132.05247 997663
7861 147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True"
7862 160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False"
7863 165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
7864 178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
7865 179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
7866 180.08878 119307
7867 191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
7868 192.09318 11527729
7869 193.09659 1621159
7870 193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
7871 194.10431 950942
7872 203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
7873 219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
7874 220.08832 759191
7875 221.09137 139322
7876 238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"
7877
7878 NAME: Benzyl salicylate
7879 SCANNUMBER: -1
7880 RETENTIONTIME: -1
7881 RETENTIONINDEX: 1882.4
7882 PRECURSORMZ: 228.07799
7883 PRECURSORTYPE: [M]+
7884 IONMODE: Positive
7885 SPECTRUMTYPE: Centroid
7886 FORMULA: C14H12O3
7887 INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
7888 INCHI:
7889 SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
7890 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7891 COLLISIONENERGY: 70eV
7892 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7893 INSTRUMENTTYPE: GC-EI-Orbitrap
7894 IONIZATION: EI+
7895 LICENSE: CC BY-NC
7896 COMMENT:
7897 Num Peaks: 8
7898 77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
7899 79.04166 501621
7900 89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
7901 91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
7902 92.0575 3918150
7903 121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True"
7904 210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False"
7905 228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"
7906
7907 NAME: Camphor
7908 SCANNUMBER: -1
7909 RETENTIONTIME: -1
7910 RETENTIONINDEX: 1156.5
7911 PRECURSORMZ: 152.11949
7912 PRECURSORTYPE: [M]+
7913 IONMODE: Positive
7914 SPECTRUMTYPE: Centroid
7915 FORMULA: C10H16O
7916 INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
7917 INCHI:
7918 SMILES: CC1(C2CCC1(C(=O)C2)C)C
7919 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7920 COLLISIONENERGY: 70eV
7921 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7922 INSTRUMENTTYPE: GC-EI-Orbitrap
7923 IONIZATION: EI+
7924 LICENSE: CC BY-NC
7925 COMMENT:
7926 Num Peaks: 21
7927 77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
7928 78.03387 466982
7929 79.04166 5408103
7930 80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False"
7931 81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
7932 82.07323 1458468
7933 83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
7934 91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
7935 92.05765 318273
7936 93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
7937 94.07329 766166
7938 95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
7939 96.08886 2387253
7940 105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
7941 107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
7942 108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
7943 109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
7944 110.10899 1180636
7945 137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True"
7946 152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"
7947 153.12285 328381
7948
7949 NAME: Eucalyptol
7950 SCANNUMBER: -1
7951 RETENTIONTIME: -1
7952 RETENTIONINDEX: 1037.8
7953 PRECURSORMZ: 154.13515
7954 PRECURSORTYPE: [M]+
7955 IONMODE: Positive
7956 SPECTRUMTYPE: Centroid
7957 FORMULA: C10H18O
7958 INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
7959 INCHI:
7960 SMILES: CC1(C2CCC(O1)(CC2)C)C
7961 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7962 COLLISIONENERGY: 70eV
7963 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7964 INSTRUMENTTYPE: GC-EI-Orbitrap
7965 IONIZATION: EI+
7966 LICENSE: CC BY-NC
7967 COMMENT:
7968 Num Peaks: 33
7969 70.07324 365567
7970 71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O"
7971 77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
7972 79.04168 5654658
7973 80.04501 735426
7974 81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
7975 82.07326 383786
7976 83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
7977 84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
7978 91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
7979 92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
7980 93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
7981 94.07328 1776853
7982 95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
7983 96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
7984 97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
7985 105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
7986 106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
7987 107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
7988 108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
7989 109.09676 621510
7990 110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False"
7991 111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
7992 112.08381 354631
7993 121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
7994 125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
7995 126.09946 437970
7996 136.1247 1488295
7997 137.12805 154333
7998 139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
7999 140.11508 1226432
8000 154.13515 1779026 "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"
8001 155.13838 186376
8002
8003 NAME: Coumarin
8004 SCANNUMBER: -1
8005 RETENTIONTIME: -1
8006 RETENTIONINDEX: 1446.8
8007 PRECURSORMZ: 146.03621
8008 PRECURSORTYPE: [M]+
8009 IONMODE: Positive
8010 SPECTRUMTYPE: Centroid
8011 FORMULA: C9H6O2
8012 INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
8013 INCHI:
8014 SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
8015 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8016 COLLISIONENERGY: 70eV
8017 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8018 INSTRUMENTTYPE: GC-EI-Orbitrap
8019 IONIZATION: EI+
8020 LICENSE: CC BY-NC
8021 COMMENT:
8022 Num Peaks: 10
8023 74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False"
8024 86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
8025 89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
8026 90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
8027 91.0498 770538
8028 92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False"
8029 118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
8030 119.04467 2651082
8031 146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
8032 147.03954 1831139
8033
8034 NAME: Limonene
8035 SCANNUMBER: -1
8036 RETENTIONTIME: -1
8037 RETENTIONINDEX: 1032.9
8038 PRECURSORMZ: 136.1247
8039 PRECURSORTYPE: [M]+
8040 IONMODE: Positive
8041 SPECTRUMTYPE: Centroid
8042 FORMULA: C10H16
8043 INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
8044 INCHI:
8045 SMILES: CC1=CCC(CC1)C(=C)C
8046 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8047 COLLISIONENERGY: 70eV
8048 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8049 INSTRUMENTTYPE: GC-EI-Orbitrap
8050 IONIZATION: EI+
8051 LICENSE: CC BY-NC
8052 COMMENT:
8053 Num Peaks: 24
8054 77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
8055 78.03393 1764476
8056 79.0417 18816324
8057 80.04501 3673388
8058 81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
8059 83.04918 311014
8060 89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
8061 91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True"
8062 92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False"
8063 93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True"
8064 94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False"
8065 95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
8066 97.06487 2255899
8067 103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
8068 105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
8069 106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False"
8070 107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
8071 108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False"
8072 111.0805 678866
8073 115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8074 119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
8075 121.10121 6260196 "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"
8076 122.10454 589702
8077 136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"
8078
8079 NAME: Isomethyl-alpha-ionone
8080 SCANNUMBER: -1
8081 RETENTIONTIME: -1
8082 RETENTIONINDEX: 1479.9
8083 PRECURSORMZ: 206.1664
8084 PRECURSORTYPE: [M]+
8085 IONMODE: Positive
8086 SPECTRUMTYPE: Centroid
8087 FORMULA: C14H22O
8088 INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
8089 INCHI:
8090 SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
8091 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8092 COLLISIONENERGY: 70eV
8093 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8094 INSTRUMENTTYPE: GC-EI-Orbitrap
8095 IONIZATION: EI+
8096 LICENSE: CC BY-NC
8097 COMMENT:
8098 Num Peaks: 32
8099 77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
8100 78.03384 729946
8101 79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
8102 81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
8103 91.05421 19043572 "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"
8104 92.05756 1536483
8105 93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True"
8106 95.04913 1839285 "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"
8107 103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
8108 105.06989 8443182 "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"
8109 106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False"
8110 107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
8111 108.08884 2350779
8112 109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True"
8113 115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8114 117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
8115 119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True"
8116 121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True"
8117 122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False"
8118 123.08036 8940262 "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"
8119 131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
8120 133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True"
8121 134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False"
8122 135.08035 59527064 "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"
8123 136.08371 4431570
8124 145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
8125 149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True"
8126 150.10378 11015068
8127 151.10713 1217273
8128 163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True"
8129 191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
8130 206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"
8131
8132 NAME: delta-Iraldeine
8133 SCANNUMBER: -1
8134 RETENTIONTIME: -1
8135 RETENTIONINDEX: 1500.3
8136 PRECURSORMZ: 205.15871
8137 PRECURSORTYPE: [M]+
8138 IONMODE: Positive
8139 SPECTRUMTYPE: Centroid
8140 FORMULA: C14H22O
8141 INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
8142 INCHI:
8143 SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
8144 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8145 COLLISIONENERGY: 70eV
8146 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8147 INSTRUMENTTYPE: GC-EI-Orbitrap
8148 IONIZATION: EI+
8149 LICENSE: CC BY-NC
8150 COMMENT:
8151 Num Peaks: 31
8152 77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True"
8153 79.04169 106416
8154 91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True"
8155 93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True"
8156 95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True"
8157 105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True"
8158 107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True"
8159 109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True"
8160 115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8161 117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
8162 119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True"
8163 121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True"
8164 123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True"
8165 128.0495 42038
8166 131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
8167 133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True"
8168 135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True"
8169 136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False"
8170 137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True"
8171 145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
8172 147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True"
8173 149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True"
8174 150.10384 53626
8175 161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True"
8176 163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True"
8177 173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
8178 175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
8179 176.11955 472533 "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"
8180 177.12292 67456
8181 191.14296 4151788 "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"
8182 192.14627 540478
8183
8184 NAME: Safrole
8185 SCANNUMBER: -1
8186 RETENTIONTIME: -1
8187 RETENTIONINDEX: 1296
8188 PRECURSORMZ: 162.06741
8189 PRECURSORTYPE: [M]+
8190 IONMODE: Positive
8191 SPECTRUMTYPE: Centroid
8192 FORMULA: C10H10O2
8193 INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
8194 INCHI:
8195 SMILES: C=CCC1=CC2=C(C=C1)OCO2
8196 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8197 COLLISIONENERGY: 70eV
8198 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8199 INSTRUMENTTYPE: GC-EI-Orbitrap
8200 IONIZATION: EI+
8201 LICENSE: CC BY-NC
8202 COMMENT:
8203 Num Peaks: 28
8204 74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
8205 75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
8206 76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
8207 77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
8208 78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
8209 89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
8210 91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
8211 92.05759 409742
8212 95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
8213 102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
8214 103.05426 14206886 "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"
8215 104.06206 14034967 "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"
8216 105.06993 3057557 "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"
8217 106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False"
8218 115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
8219 116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
8220 117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
8221 119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True"
8222 122.06817 322976
8223 131.04918 20943296 "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"
8224 132.05696 11329593 "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"
8225 133.06035 1845920
8226 134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False"
8227 135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
8228 136.04739 664289
8229 161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
8230 162.06741 28190808 "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"
8231 163.07077 3067274
8232
8233 NAME: Cashmeran
8234 SCANNUMBER: -1
8235 RETENTIONTIME: -1
8236 RETENTIONINDEX: 1493.7
8237 PRECURSORMZ: 206.16634
8238 PRECURSORTYPE: [M]+
8239 IONMODE: Positive
8240 SPECTRUMTYPE: Centroid
8241 FORMULA: C14H22O
8242 INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
8243 INCHI:
8244 SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
8245 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8246 COLLISIONENERGY: 70eV
8247 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8248 INSTRUMENTTYPE: GC-EI-Orbitrap
8249 IONIZATION: EI+
8250 LICENSE: CC BY-NC
8251 COMMENT:
8252 Num Peaks: 65
8253 70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
8254 77.03856 1814540 "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"
8255 78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False"
8256 79.05422 2463108 "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"
8257 80.05756 249871
8258 81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
8259 83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True"
8260 84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False"
8261 85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True"
8262 91.05421 7705850 "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"
8263 92.06203 1968605 "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"
8264 93.06989 2507284 "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"
8265 94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
8266 95.04913 199492 "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"
8267 95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
8268 103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
8269 104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False"
8270 105.06986 3613553 "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"
8271 106.0732 378333
8272 107.08548 6483648 "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"
8273 108.08884 651942
8274 109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True"
8275 115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8276 116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
8277 117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
8278 118.07759 164341
8279 119.08548 3174180 "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"
8280 120.08889 528152
8281 121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True"
8282 121.10109 6190964 "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"
8283 122.10445 722073
8284 123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True"
8285 128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
8286 129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
8287 131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
8288 132.08893 221793
8289 133.1011 2382331 "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"
8290 134.1044 390642
8291 135.08037 4377674 "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"
8292 136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False"
8293 143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
8294 145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
8295 146.10443 204896
8296 147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True"
8297 147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
8298 148.12001 258105
8299 149.09595 2865356 "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"
8300 150.09921 564037
8301 158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14"
8302 159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
8303 161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True"
8304 163.11159 11112222 "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"
8305 164.11935 2366166
8306 165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
8307 173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
8308 174.13567 474777
8309 175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True"
8310 176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False"
8311 177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True"
8312 178.13046 248007
8313 188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20"
8314 191.14282 15899966 "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"
8315 192.14613 2258648
8316 206.16634 8855552 "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"
8317 207.16969 1397502
8318
8319 NAME: Celestolide
8320 SCANNUMBER: -1
8321 RETENTIONTIME: -1
8322 RETENTIONINDEX: 1696.1
8323 PRECURSORMZ: 244.181
8324 PRECURSORTYPE: [M]+
8325 IONMODE: Positive
8326 SPECTRUMTYPE: Centroid
8327 FORMULA: C17H24O
8328 INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
8329 INCHI:
8330 SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
8331 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8332 COLLISIONENERGY: 70eV
8333 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8334 INSTRUMENTTYPE: GC-EI-Orbitrap
8335 IONIZATION: EI+
8336 LICENSE: CC BY-NC
8337 COMMENT:
8338 Num Peaks: 42
8339 77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
8340 89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
8341 92.04346 2593039
8342 93.05132 721312
8343 105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
8344 115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
8345 116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
8346 117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
8347 127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
8348 128.06143 4033858 "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"
8349 129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
8350 130.0771 715921
8351 131.08493 4207516 "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"
8352 132.08827 369849
8353 139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
8354 141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
8355 142.07701 941978
8356 143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True"
8357 145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True"
8358 152.06128 963460
8359 153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
8360 154.07686 546139
8361 155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
8362 156.09254 1000989
8363 157.10036 733773
8364 159.11603 558837
8365 165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
8366 169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
8367 171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True"
8368 173.09522 14969032
8369 174.09854 1937450
8370 183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
8371 185.09515 1292289
8372 186.09839 403025
8373 187.14717 1664976
8374 188.1185 500689
8375 201.12636 703110
8376 229.15759 32605792 "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"
8377 230.16087 5736290
8378 231.16425 465113
8379 244.181 14749756 "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"
8380 245.1843 2726308
8381
8382 NAME: Phantolide
8383 SCANNUMBER: -1
8384 RETENTIONTIME: -1
8385 RETENTIONINDEX: 1737.4
8386 PRECURSORMZ: 244.18102
8387 PRECURSORTYPE: [M]+
8388 IONMODE: Positive
8389 SPECTRUMTYPE: Centroid
8390 FORMULA: C17H24O
8391 INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
8392 INCHI:
8393 SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
8394 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8395 COLLISIONENERGY: 70eV
8396 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8397 INSTRUMENTTYPE: GC-EI-Orbitrap
8398 IONIZATION: EI+
8399 LICENSE: CC BY-NC
8400 COMMENT:
8401 Num Peaks: 40
8402 77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
8403 85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
8404 105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
8405 115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
8406 116.05708 461186
8407 117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
8408 128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
8409 129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
8410 130.07712 442873
8411 131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
8412 141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
8413 142.07703 2241288
8414 143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11"
8415 145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
8416 146.10382 537103
8417 152.06128 1044922
8418 153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
8419 154.0769 746722
8420 155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
8421 156.09254 2443185
8422 157.10037 1574717
8423 159.11601 942428
8424 165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
8425 169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
8426 170.10811 1173260
8427 171.11592 2856790
8428 172.11928 467540
8429 173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True"
8430 183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
8431 185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True"
8432 186.13939 1443984
8433 187.14716 7484051
8434 188.1505 1086975
8435 199.1107 577317
8436 213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True"
8437 229.15759 41551280 "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"
8438 230.16087 7240607
8439 231.16425 575325
8440 244.18102 5408562 "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"
8441 245.18433 1000284
8442
8443 NAME: Iprovalicarb isomer 2
8444 SCANNUMBER: -1
8445 RETENTIONTIME: -1
8446 RETENTIONINDEX: 2205.1
8447 PRECURSORMZ: 320.98029
8448 PRECURSORTYPE: [M]+
8449 IONMODE: Positive
8450 SPECTRUMTYPE: Centroid
8451 FORMULA: C18H28N2O3
8452 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
8453 INCHI:
8454 SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
8455 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8456 COLLISIONENERGY: 70eV
8457 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8458 INSTRUMENTTYPE: GC-EI-Orbitrap
8459 IONIZATION: EI+
8460 LICENSE: CC BY-NC
8461 COMMENT:
8462 Num Peaks: 32
8463 72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
8464 77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8465 78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
8466 91.0542 11784661 "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"
8467 92.05756 1162426
8468 93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
8469 98.05999 22769174 "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"
8470 99.06335 1399915
8471 102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
8472 103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
8473 104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
8474 105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
8475 114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
8476 115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8477 115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
8478 116.07054 51045976 "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"
8479 117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
8480 118.065 4640996
8481 119.08544 27047296 "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"
8482 120.08067 7064958 "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"
8483 133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
8484 134.09628 52546120 "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"
8485 135.09959 5411112
8486 143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
8487 144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
8488 146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
8489 158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
8490 159.12079 704241
8491 160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
8492 174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
8493 202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
8494 217.14607 609247
8495
8496 NAME: Propham
8497 SCANNUMBER: -1
8498 RETENTIONTIME: -1
8499 RETENTIONINDEX: 1428.8
8500 PRECURSORMZ: 179.09396
8501 PRECURSORTYPE: [M]+
8502 IONMODE: Positive
8503 SPECTRUMTYPE: Centroid
8504 FORMULA: C10H13NO2
8505 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
8506 INCHI:
8507 SMILES: CC(C)OC(=O)NC1=CC=CC=C1
8508 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8509 COLLISIONENERGY: 70eV
8510 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8511 INSTRUMENTTYPE: GC-EI-Orbitrap
8512 IONIZATION: EI+
8513 LICENSE: CC BY-NC
8514 COMMENT:
8515 Num Peaks: 14
8516 77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8517 91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
8518 92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
8519 93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
8520 94.06057 5254457
8521 103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
8522 118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
8523 119.03653 2632696
8524 120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
8525 121.08402 1775723
8526 137.04703 45162664
8527 138.05034 3788916
8528 179.09396 20385250 "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"
8529 180.09726 2280362
8530
8531 NAME: Propoxur
8532 SCANNUMBER: -1
8533 RETENTIONTIME: -1
8534 RETENTIONINDEX: 1588.6
8535 PRECURSORMZ: 166.07762
8536 PRECURSORTYPE: [M]+
8537 IONMODE: Positive
8538 SPECTRUMTYPE: Centroid
8539 FORMULA: C11H15NO3
8540 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
8541 INCHI:
8542 SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
8543 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8544 COLLISIONENERGY: 70eV
8545 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8546 INSTRUMENTTYPE: GC-EI-Orbitrap
8547 IONIZATION: EI+
8548 LICENSE: CC BY-NC
8549 COMMENT:
8550 Num Peaks: 7
8551 81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
8552 82.04128 6604554
8553 109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True"
8554 110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
8555 111.03939 10433191
8556 137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True"
8557 152.08307 18518418 "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"
8558
8559 NAME: Pyraclostrobin
8560 SCANNUMBER: -1
8561 RETENTIONTIME: -1
8562 RETENTIONINDEX: 2964.2
8563 PRECURSORMZ: 387.39896
8564 PRECURSORTYPE: [M]+
8565 IONMODE: Positive
8566 SPECTRUMTYPE: Centroid
8567 FORMULA: C19H18ClN3O4
8568 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
8569 INCHI:
8570 SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC
8571 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8572 COLLISIONENERGY: 70eV
8573 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8574 INSTRUMENTTYPE: GC-EI-Orbitrap
8575 IONIZATION: EI+
8576 LICENSE: CC BY-NC
8577 COMMENT:
8578 Num Peaks: 16
8579 75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
8580 77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8581 78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
8582 104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
8583 110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
8584 132.0443 121840808 "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"
8585 133.04761 10962368
8586 139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True"
8587 141.0027 1310691
8588 164.0705 29023748 "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"
8589 165.07382 2566806
8590 179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False"
8591 193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True"
8592 194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False"
8593 283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True"
8594 325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"
8595
8596 NAME: Thiobencarb
8597 SCANNUMBER: -1
8598 RETENTIONTIME: -1
8599 RETENTIONINDEX: 1957
8600 PRECURSORMZ: 257.06329
8601 PRECURSORTYPE: [M]+
8602 IONMODE: Positive
8603 SPECTRUMTYPE: Centroid
8604 FORMULA: C12H16ClNOS
8605 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
8606 INCHI:
8607 SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
8608 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8609 COLLISIONENERGY: 70eV
8610 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8611 INSTRUMENTTYPE: GC-EI-Orbitrap
8612 IONIZATION: EI+
8613 LICENSE: CC BY-NC
8614 COMMENT:
8615 Num Peaks: 27
8616 72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
8617 73.04769 3413076
8618 75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
8619 77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8620 89.03851 19931046 "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"
8621 90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
8622 98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
8623 100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
8624 100.99657 1714767
8625 101.07893 6874236
8626 118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True"
8627 119.03987 3721500
8628 121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
8629 125.01517 52294492 "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"
8630 126.01849 3946427
8631 127.01216 16472240
8632 128.01553 1312243
8633 128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO"
8634 132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True"
8635 154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
8636 156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True"
8637 224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO"
8638 225.08673 1490780
8639 226.08052 3106454
8640 257.06329 16551845 "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"
8641 258.0669 2108335
8642 259.06039 5927956
8643
8644 NAME: Isoprocarb
8645 SCANNUMBER: -1
8646 RETENTIONTIME: -1
8647 RETENTIONINDEX: 1511.8
8648 PRECURSORMZ: 162.06744
8649 PRECURSORTYPE: [M]+
8650 IONMODE: Positive
8651 SPECTRUMTYPE: Centroid
8652 FORMULA: C11H15NO2
8653 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
8654 INCHI:
8655 SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
8656 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8657 COLLISIONENERGY: 70eV
8658 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8659 INSTRUMENTTYPE: GC-EI-Orbitrap
8660 IONIZATION: EI+
8661 LICENSE: CC BY-NC
8662 COMMENT:
8663 Num Peaks: 14
8664 77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8665 91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
8666 92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
8667 93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
8668 94.0732 1529453
8669 103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
8670 105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
8671 107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
8672 115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8673 119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
8674 121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
8675 122.06792 12611880
8676 136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
8677 137.09149 3776690
8678
8679 NAME: Linuron
8680 SCANNUMBER: -1
8681 RETENTIONTIME: -1
8682 RETENTIONINDEX: 1954.1
8683 PRECURSORMZ: 248.0112
8684 PRECURSORTYPE: [M]+
8685 IONMODE: Positive
8686 SPECTRUMTYPE: Centroid
8687 FORMULA: C9H10Cl2N2O2
8688 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
8689 INCHI:
8690 SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
8691 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8692 COLLISIONENERGY: 70eV
8693 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8694 INSTRUMENTTYPE: GC-EI-Orbitrap
8695 IONIZATION: EI+
8696 LICENSE: CC BY-NC
8697 COMMENT:
8698 Num Peaks: 138
8699 67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
8700 69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
8701 70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
8702 71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
8703 71.97602 54988
8704 72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
8705 73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
8706 74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
8707 75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
8708 77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
8709 78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
8710 79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
8711 81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
8712 82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
8713 82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
8714 83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
8715 83.97602 78155
8716 84.09332 495011
8717 84.94197 156830
8718 85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
8719 85.1011 1634558
8720 85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
8721 86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
8722 86.10443 188860
8723 86.98087 39777
8724 87.01026 102690
8725 87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
8726 88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
8727 89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
8728 90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
8729 92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
8730 93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
8731 95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
8732 95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
8733 95.97601 35391
8734 96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
8735 97.10112 505605
8736 97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
8737 98.03616 172516
8738 98.10895 87779
8739 98.98093 337883
8740 99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
8741 99.11674 167453
8742 99.97617 44418
8743 100.99657 51879
8744 101.07896 221400
8745 104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
8746 105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
8747 106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
8748 108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
8749 108.98388 528696 "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"
8750 109.10111 97604
8751 109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
8752 110.10892 120370
8753 110.98087 181604
8754 111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
8755 111.11673 567806
8756 111.97617 36877
8757 112.12454 133143
8758 113.13232 189833
8759 114.13578 35052
8760 121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
8761 123.11668 48574
8762 123.99477 1637774 "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"
8763 124.12463 100262
8764 125.00257 2042900 "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"
8765 125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
8766 125.13237 220033
8767 125.99178 708136
8768 126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
8769 127.01214 665113
8770 127.14799 228601
8771 128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
8772 128.06187 72299
8773 129.0697 91141
8774 132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
8775 133.01334 765757
8776 133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
8777 133.96379 91411
8778 134.9575 1076363
8779 135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
8780 135.96094 42345
8781 136.95456 132100
8782 137.02319 45013
8783 138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
8784 139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
8785 139.148 30899
8786 141.01446 56617
8787 141.06972 42165
8788 144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
8789 145.06467 72377
8790 146.95749 45674
8791 147.08028 40447
8792 151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
8793 152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False"
8794 153.06972 81551
8795 158.96364 510054 "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"
8796 159.97142 2886702 "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"
8797 160.9792 930459 "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"
8798 161.96841 1782710
8799 162.97624 397446
8800 163.07523 48965
8801 163.1481 49726
8802 163.96542 353824
8803 172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
8804 173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
8805 174.96368 176685
8806 182.02394 219299
8807 183.01305 29099
8808 186.95848 1299606
8809 187.96631 313718 "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"
8810 188.95548 857536
8811 189.96332 186926
8812 190.95245 137352
8813 191.9604 47830
8814 195.08029 44992
8815 197.09592 34790
8816 198.95735 92614
8817 199.99004 68767
8818 200.10416 41752
8819 201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2"
8820 202.95348 33251
8821 209.08081 61783
8822 221.08427 44558
8823 223.03563 36818
8824 239.00398 30737
8825 248.0112 2075778 "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"
8826 249.01437 81828
8827 250.00818 1307328
8828 251.0116 74515
8829 252.00517 181091
8830 252.98311 32483
8831 258.0669 57263
8832 282.05035 44010
8833 283.048 46646
8834 301.01404 30635
8835 305.02228 45764
8836 447.34622 81413
8837
8838 NAME: Metobromuron
8839 SCANNUMBER: -1
8840 RETENTIONTIME: -1
8841 RETENTIONINDEX: 1843.9
8842 PRECURSORMZ: 257.99976
8843 PRECURSORTYPE: [M]+
8844 IONMODE: Positive
8845 SPECTRUMTYPE: Centroid
8846 FORMULA: C9H11BrN2O2
8847 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
8848 INCHI:
8849 SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
8850 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8851 COLLISIONENERGY: 70eV
8852 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8853 INSTRUMENTTYPE: GC-EI-Orbitrap
8854 IONIZATION: EI+
8855 LICENSE: CC BY-NC
8856 COMMENT:
8857 Num Peaks: 57
8858 69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
8859 70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
8860 71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
8861 74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
8862 75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
8863 76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
8864 81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
8865 85.10112 274891
8866 88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
8867 90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
8868 91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
8869 92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
8870 93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
8871 94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
8872 97.10116 81181
8873 104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
8874 115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
8875 116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
8876 118.07758 54780
8877 118.9313 597649
8878 119.03649 267143
8879 120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
8880 141.01453 54888
8881 142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
8882 143.95229 77689
8883 144.94694 1331059
8884 145.95021 64352
8885 147.08029 182728
8886 148.06293 247504
8887 154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True"
8888 156.94696 395936
8889 168.95209 1030472
8890 169.95987 5315114 "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"
8891 170.95 1887914
8892 171.95775 5272697
8893 172.96568 835619
8894 182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2"
8895 183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
8896 184.95309 459024
8897 185.09596 63130
8898 185.97357 66438
8899 196.94698 2048888
8900 197.04176 67757
8901 197.95477 626413 "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"
8902 198.0499 67957
8903 198.94492 2122378
8904 199.95273 628910
8905 205.12239 53628
8906 208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2"
8907 209.97867 148722
8908 210.96874 63647
8909 211.97658 172472
8910 227.97127 58107
8911 257.99976 4258880 "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"
8912 259.00308 400973
8913 259.99765 4177426
8914 261.00098 416740
8915
8916 NAME: Monolinuron
8917 SCANNUMBER: -1
8918 RETENTIONTIME: -1
8919 RETENTIONINDEX: 1705.3
8920 PRECURSORMZ: 214.05022
8921 PRECURSORTYPE: [M]+
8922 IONMODE: Positive
8923 SPECTRUMTYPE: Centroid
8924 FORMULA: C9H11ClN2O2
8925 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
8926 INCHI:
8927 SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
8928 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8929 COLLISIONENERGY: 70eV
8930 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8931 INSTRUMENTTYPE: GC-EI-Orbitrap
8932 IONIZATION: EI+
8933 LICENSE: CC BY-NC
8934 COMMENT:
8935 Num Peaks: 56
8936 72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
8937 74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
8938 75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
8939 77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
8940 78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
8941 84.09333 236042
8942 85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
8943 85.10113 185716
8944 86.10447 117583
8945 88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
8946 89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
8947 90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
8948 91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
8949 92.05753 333877
8950 98.03618 128731
8951 98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
8952 99.11677 275919
8953 100.00285 437425
8954 100.99663 1904012
8955 105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
8956 106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
8957 110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
8958 112.99657 293482
8959 117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
8960 118.07758 192884
8961 119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
8962 120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
8963 121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
8964 123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
8965 125.00259 2180260 "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"
8966 126.01041 9824004 "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"
8967 127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False"
8968 128.00742 3227433
8969 128.06189 130867
8970 129.01514 530830
8971 131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
8972 139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
8973 141.01454 149823
8974 146.07253 306212
8975 148.08371 477787
8976 152.99745 2812478
8977 154.00523 986662 "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"
8978 154.99452 877413
8979 156.00223 293103
8980 161.09598 216120
8981 166.02911 175700
8982 166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2"
8983 175.07523 149037
8984 191.10644 357922
8985 214.05022 6243574 "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"
8986 215.05338 622235
8987 216.04733 1995569
8988 217.05081 186795
8989 219.13779 556278
8990 232.21826 191915
8991 234.16132 103293
8992
8993 NAME: Pirimicarb
8994 SCANNUMBER: -1
8995 RETENTIONTIME: -1
8996 RETENTIONINDEX: 1829.6
8997 PRECURSORMZ: 238.1422
8998 PRECURSORTYPE: [M]+
8999 IONMODE: Positive
9000 SPECTRUMTYPE: Centroid
9001 FORMULA: C11H18N4O2
9002 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
9003 INCHI:
9004 SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
9005 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9006 COLLISIONENERGY: 70eV
9007 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9008 INSTRUMENTTYPE: GC-EI-Orbitrap
9009 IONIZATION: EI+
9010 LICENSE: CC BY-NC
9011 COMMENT:
9012 Num Peaks: 20
9013 69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False"
9014 69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True"
9015 72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
9016 83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O"
9017 96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
9018 109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
9019 110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
9020 123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
9021 124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
9022 125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True"
9023 137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
9024 138.07864 9143825
9025 150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
9026 152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
9027 165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False"
9028 166.09738 194250800 "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"
9029 167.10057 19252846
9030 193.0845 5387972
9031 238.1422 29782884 "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"
9032 239.14543 3816677
9033
9034 NAME: Benalaxyl
9035 SCANNUMBER: -1
9036 RETENTIONTIME: -1
9037 RETENTIONINDEX: 2388.6
9038 PRECURSORMZ: 325.16748
9039 PRECURSORTYPE: [M]+
9040 IONMODE: Positive
9041 SPECTRUMTYPE: Centroid
9042 FORMULA: C20H23NO3
9043 INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
9044 INCHI:
9045 SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
9046 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9047 COLLISIONENERGY: 70eV
9048 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9049 INSTRUMENTTYPE: GC-EI-Orbitrap
9050 IONIZATION: EI+
9051 LICENSE: CC BY-NC
9052 COMMENT:
9053 Num Peaks: 33
9054 77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9055 79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
9056 91.05426 53594916 "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"
9057 92.05759 4553482
9058 103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9059 105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
9060 117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
9061 118.0651 8048281 "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"
9062 120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
9063 121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
9064 132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
9065 133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
9066 146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
9067 147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
9068 148.11203 242091696 "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"
9069 149.11537 26461248
9070 162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
9071 174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
9072 176.10707 61905332 "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"
9073 177.11034 7250766
9074 202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
9075 204.10211 29720764 "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"
9076 205.10539 3782631
9077 206.11768 51674160 "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"
9078 207.12549 27718816 "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"
9079 208.12889 3976375
9080 234.11256 24516968 "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"
9081 235.11583 3156373
9082 239.13057 2606493
9083 266.15402 25079834 "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"
9084 267.15729 5023788
9085 293.14099 8124682
9086 325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"
9087
9088 NAME: Benzoximate
9089 SCANNUMBER: -1
9090 RETENTIONTIME: -1
9091 RETENTIONINDEX: 1925.6
9092 PRECURSORMZ: 344.98682
9093 PRECURSORTYPE: [M]+
9094 IONMODE: Positive
9095 SPECTRUMTYPE: Centroid
9096 FORMULA: C18H18ClNO5
9097 INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
9098 INCHI:
9099 SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
9100 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9101 COLLISIONENERGY: 70eV
9102 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9103 INSTRUMENTTYPE: GC-EI-Orbitrap
9104 IONIZATION: EI+
9105 LICENSE: CC BY-NC
9106 COMMENT:
9107 Num Peaks: 35
9108 75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
9109 77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9110 112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
9111 115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3"
9112 125.98657 190933
9113 126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
9114 126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4"
9115 127.98357 108224
9116 140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
9117 142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
9118 142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl"
9119 143.00711 114246
9120 143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
9121 149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
9122 154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO"
9123 154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True"
9124 155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
9125 155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False"
9126 156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl"
9127 169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2"
9128 170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2"
9129 179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5"
9130 183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
9131 184.99551 323424
9132 185.98914 841734
9133 194.99594 192031
9134 196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4"
9135 197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False"
9136 197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3"
9137 199.01553 8251376 "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"
9138 200.01884 840337
9139 201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
9140 202.01592 292766
9141 213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False"
9142 291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"
9143
9144 NAME: Boscalid
9145 SCANNUMBER: -1
9146 RETENTIONTIME: -1
9147 RETENTIONINDEX: 2830.2
9148 PRECURSORMZ: 342.03207
9149 PRECURSORTYPE: [M]+
9150 IONMODE: Positive
9151 SPECTRUMTYPE: Centroid
9152 FORMULA: C18H12Cl2N2O
9153 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
9154 INCHI:
9155 SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
9156 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9157 COLLISIONENERGY: 70eV
9158 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9159 INSTRUMENTTYPE: GC-EI-Orbitrap
9160 IONIZATION: EI+
9161 LICENSE: CC BY-NC
9162 COMMENT:
9163 Num Peaks: 46
9164 76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True"
9165 84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
9166 87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
9167 94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
9168 95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
9169 111.11678 1579215
9170 111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
9171 112.99812 5925957
9172 113.99184 16379348
9173 114.04636 1426646
9174 115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9175 130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
9176 138.04636 2105353
9177 139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
9178 139.98964 132083136 "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"
9179 140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
9180 140.99293 8896231
9181 141.98671 40299688
9182 142.99008 1800805
9183 150.04628 1338520
9184 152.06192 1795807
9185 164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N"
9186 166.06508 15334133 "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"
9187 167.07283 19326010
9188 168.07613 2184450
9189 201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False"
9190 202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True"
9191 203.03085 2278382
9192 204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
9193 205.0369 1603450
9194 206.03064 4100392
9195 230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True"
9196 231.03989 1716098
9197 232.03372 2693833
9198 271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True"
9199 305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O"
9200 307.06305 18464352 "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"
9201 308.06641 3455549
9202 309.06009 5247268
9203 325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2"
9204 327.02606 2646276
9205 342.03207 60513996 "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"
9206 343.03546 12110831
9207 344.02899 39416760
9208 345.03244 6461329
9209 346.02585 4806558
9210
9211 NAME: Butafenacil
9212 SCANNUMBER: -1
9213 RETENTIONTIME: -1
9214 RETENTIONINDEX: 2741.7
9215 PRECURSORMZ: 474.08041
9216 PRECURSORTYPE: [M]+
9217 IONMODE: Positive
9218 SPECTRUMTYPE: Centroid
9219 FORMULA: C20H18ClF3N2O6
9220 INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
9221 INCHI:
9222 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
9223 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9224 COLLISIONENERGY: 70eV
9225 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9226 INSTRUMENTTYPE: GC-EI-Orbitrap
9227 IONIZATION: EI+
9228 LICENSE: CC BY-NC
9229 COMMENT:
9230 Num Peaks: 12
9231 82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True"
9232 123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
9233 125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
9234 179.98451 107604368 "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"
9235 180.98781 9480369
9236 181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
9237 182.98496 3204502
9238 196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False"
9239 331.00891 290431168 "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"
9240 332.0123 40438952
9241 333.00571 93260048
9242 334.00922 12213344
9243
9244 NAME: Myclobutanil
9245 SCANNUMBER: -1
9246 RETENTIONTIME: -1
9247 RETENTIONINDEX: 2197.7
9248 PRECURSORMZ: 288.11359
9249 PRECURSORTYPE: [M]+
9250 IONMODE: Positive
9251 SPECTRUMTYPE: Centroid
9252 FORMULA: C15H17ClN4
9253 INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
9254 INCHI:
9255 SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
9256 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9257 COLLISIONENERGY: 70eV
9258 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9259 INSTRUMENTTYPE: GC-EI-Orbitrap
9260 IONIZATION: EI+
9261 LICENSE: CC BY-NC
9262 COMMENT:
9263 Num Peaks: 70
9264 67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
9265 75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
9266 77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9267 82.03995 7425222 "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"
9268 83.04775 2551516
9269 89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
9270 99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
9271 101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
9272 102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9273 103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9274 113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
9275 114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
9276 115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9277 116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
9278 117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
9279 122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
9280 125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
9281 126.01853 1658755
9282 127.01221 6991392
9283 128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
9284 129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
9285 130.07759 670450
9286 136.00742 1260442
9287 137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
9288 138.01851 1556720
9289 139.01221 3999783
9290 140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
9291 141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
9292 141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
9293 142.07767 1093221
9294 143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
9295 144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
9296 149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
9297 150.01045 32701960 "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"
9298 151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
9299 152.03859 30460868
9300 153.04193 3772260
9301 154.03566 6962086
9302 155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
9303 163.01825 8436625
9304 164.026 9636127 "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"
9305 165.01537 3981659
9306 165.02953 1337405
9307 166.02313 3174668
9308 167.07288 728301
9309 170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True"
9310 171.10411 3145556
9311 176.03871 3654913
9312 177.03401 1250622
9313 178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
9314 179.02441 64768152
9315 179.06207 19659202 "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"
9316 180.0277 7309216
9317 181.02135 21176028
9318 181.05907 6404916
9319 182.02467 2366087
9320 182.06247 814643
9321 184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True"
9322 191.04959 689840
9323 192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True"
9324 206.07307 7049906 "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"
9325 207.07628 809241
9326 208.06995 2040189
9327 218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
9328 219.08092 2120840
9329 220.08389 665818
9330 245.05876 13485711 "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"
9331 246.06206 1734494
9332 247.05577 4295750
9333 288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"
9334
9335 NAME: Oxadixyl
9336 SCANNUMBER: -1
9337 RETENTIONTIME: -1
9338 RETENTIONINDEX: 2295.7
9339 PRECURSORMZ: 278.12595
9340 PRECURSORTYPE: [M]+
9341 IONMODE: Positive
9342 SPECTRUMTYPE: Centroid
9343 FORMULA: C14H18N2O4
9344 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
9345 INCHI:
9346 SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
9347 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9348 COLLISIONENERGY: 70eV
9349 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9350 INSTRUMENTTYPE: GC-EI-Orbitrap
9351 IONIZATION: EI+
9352 LICENSE: CC BY-NC
9353 COMMENT:
9354 Num Peaks: 53
9355 69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
9356 77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
9357 78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
9358 79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
9359 89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
9360 90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
9361 91.05418 14251144 "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"
9362 92.0575 2244859
9363 93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
9364 102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9365 103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9366 104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
9367 105.06986 10250152 "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"
9368 106.07317 2086755
9369 111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
9370 115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9371 117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
9372 118.0651 7673890 "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"
9373 120.05232 11488664
9374 128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
9375 129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
9376 130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
9377 131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
9378 132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
9379 133.08403 5657732
9380 134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
9381 135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
9382 145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True"
9383 146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True"
9384 147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
9385 148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True"
9386 159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True"
9387 160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
9388 161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True"
9389 162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
9390 163.09906 9484442 "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"
9391 164.10254 2538291
9392 165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
9393 166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3"
9394 167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3"
9395 168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
9396 180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
9397 181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3"
9398 182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
9399 184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO"
9400 192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
9401 206.10471 492709
9402 209.01163 349743
9403 210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
9404 211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4"
9405 228.09721 797010
9406 233.09195 6278266 "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"
9407 278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"
9408
9409 NAME: Picoxystrobin
9410 SCANNUMBER: -1
9411 RETENTIONTIME: -1
9412 RETENTIONINDEX: 2105.4
9413 PRECURSORMZ: 367.1023
9414 PRECURSORTYPE: [M]+
9415 IONMODE: Positive
9416 SPECTRUMTYPE: Centroid
9417 FORMULA: C18H16F3NO4
9418 INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
9419 INCHI:
9420 SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
9421 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9422 COLLISIONENERGY: 70eV
9423 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9424 INSTRUMENTTYPE: GC-EI-Orbitrap
9425 IONIZATION: EI+
9426 LICENSE: CC BY-NC
9427 COMMENT:
9428 Num Peaks: 61
9429 75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
9430 76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
9431 77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9432 78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
9433 89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
9434 90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
9435 91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
9436 93.02094 1731268
9437 102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9438 103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9439 104.05753 4204220
9440 105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
9441 114.04632 2434117
9442 115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9443 116.05752 7919551
9444 117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
9445 118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
9446 119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
9447 126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True"
9448 127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False"
9449 128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
9450 129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
9451 130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False"
9452 131.04907 26983126 "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"
9453 132.05238 3784774
9454 133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True"
9455 135.02893 2636268
9456 143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
9457 144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True"
9458 145.06473 159753008 "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"
9459 146.06805 21593294
9460 146.07242 40491364 "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"
9461 147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False"
9462 147.07585 5120249
9463 147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
9464 157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
9465 158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False"
9466 161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True"
9467 172.0518 20046408
9468 173.05965 37334512 "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"
9469 174.063 5367039
9470 177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True"
9471 189.05454 24535516 "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"
9472 190.05778 3239694
9473 204.07812 28421564 "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"
9474 205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True"
9475 234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2"
9476 247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3"
9477 248.06845 2100836
9478 256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO"
9479 266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True"
9480 275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False"
9481 276.06357 5683552
9482 292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True"
9483 303.05005 65795372 "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"
9484 304.05344 10952092
9485 306.07373 1680585 "Theoretical m/z 306.073627, 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-H]+, Rule of HR True"
9486 316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True"
9487 320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"
9488 335.07614 78578832
9489 336.07941 13873252
9490
9491 NAME: Piperonyl butoxide
9492 SCANNUMBER: -1
9493 RETENTIONTIME: -1
9494 RETENTIONINDEX: 2431.9
9495 PRECURSORMZ: 338.20828
9496 PRECURSORTYPE: [M]+
9497 IONMODE: Positive
9498 SPECTRUMTYPE: Centroid
9499 FORMULA: C19H30O5
9500 INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
9501 INCHI:
9502 SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
9503 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9504 COLLISIONENERGY: 70eV
9505 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9506 INSTRUMENTTYPE: GC-EI-Orbitrap
9507 IONIZATION: EI+
9508 LICENSE: CC BY-NC
9509 COMMENT:
9510 Num Peaks: 37
9511 77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
9512 79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
9513 89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True"
9514 91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
9515 93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
9516 103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9517 105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
9518 107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
9519 115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
9520 117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
9521 118.07756 34006672
9522 119.08542 42684624 "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"
9523 120.08876 4007436
9524 129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True"
9525 131.04904 38356528 "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"
9526 132.05238 4272917
9527 133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
9528 135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True"
9529 135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True"
9530 136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False"
9531 145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True"
9532 146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False"
9533 147.08028 37996860 "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"
9534 148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False"
9535 149.05957 69723600 "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"
9536 150.0629 6700390
9537 161.05957 43727944 "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"
9538 162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False"
9539 163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True"
9540 164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False"
9541 165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True"
9542 175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True"
9543 176.08305 328996704 "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"
9544 177.09068 92861648 "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"
9545 178.09392 10456736
9546 191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True"
9547 193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"
9548
9549 NAME: Terbumeton
9550 SCANNUMBER: -1
9551 RETENTIONTIME: -1
9552 RETENTIONINDEX: 1721
9553 PRECURSORMZ: 225.15813
9554 PRECURSORTYPE: [M]+
9555 IONMODE: Positive
9556 SPECTRUMTYPE: Centroid
9557 FORMULA: C10H19N5O
9558 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
9559 INCHI:
9560 SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
9561 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9562 COLLISIONENERGY: 70eV
9563 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9564 INSTRUMENTTYPE: GC-EI-Orbitrap
9565 IONIZATION: EI+
9566 LICENSE: CC BY-NC
9567 COMMENT:
9568 Num Peaks: 49
9569 68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
9570 69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
9571 69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
9572 70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
9573 71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
9574 71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
9575 82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3"
9576 83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
9577 84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
9578 85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
9579 85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
9580 86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
9581 94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O"
9582 96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
9583 97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
9584 97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
9585 97.55536 4262068
9586 98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True"
9587 100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
9588 111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
9589 112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
9590 115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True"
9591 125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
9592 126.05344 3163076
9593 126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
9594 127.06927 1662572
9595 128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
9596 136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O"
9597 138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
9598 139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False"
9599 140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
9600 141.06429 13562389
9601 142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
9602 153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
9603 154.07208 45041368 "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"
9604 155.07546 3578896
9605 167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
9606 168.08786 16019429 "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"
9607 169.09558 80798384
9608 170.09889 9169392
9609 178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True"
9610 182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
9611 183.11128 841088
9612 193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O"
9613 194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
9614 208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
9615 210.13466 83269656 "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"
9616 211.13805 9524882
9617 225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
9618
9619 NAME: Rotenone
9620 SCANNUMBER: -1
9621 RETENTIONTIME: -1
9622 RETENTIONINDEX: 3213.7
9623 PRECURSORMZ: 394.1413
9624 PRECURSORTYPE: [M]+
9625 IONMODE: Positive
9626 SPECTRUMTYPE: Centroid
9627 FORMULA: C23H22O6
9628 INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
9629 INCHI:
9630 SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
9631 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9632 COLLISIONENERGY: 70eV
9633 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9634 INSTRUMENTTYPE: GC-EI-Orbitrap
9635 IONIZATION: EI+
9636 LICENSE: CC BY-NC
9637 COMMENT:
9638 Num Peaks: 75
9639 77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9640 80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
9641 81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
9642 91.0542 248058 "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"
9643 93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
9644 94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
9645 95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
9646 97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
9647 98.10448 225622
9648 102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9649 103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9650 104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
9651 105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
9652 106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
9653 107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
9654 109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
9655 110.10895 398608
9656 112.12008 208757
9657 113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
9658 115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9659 121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
9660 123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
9661 126.13575 211181
9662 129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
9663 131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
9664 133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
9665 134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False"
9666 135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
9667 136.12456 468881
9668 137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
9669 138.1402 500997
9670 147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4"
9671 147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True"
9672 149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True"
9673 149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
9674 151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
9675 161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True"
9676 161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
9677 163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
9678 169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
9679 173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
9680 175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
9681 175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
9682 176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
9683 177.05456 2532605 "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"
9684 179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23"
9685 181.19492 267817
9686 184.08824 134300
9687 191.07013 7441212 "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"
9688 191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
9689 192.07793 12469603
9690 193.08139 1272201
9691 207.21068 141538
9692 208.03099 189864
9693 209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6"
9694 209.22642 201961
9695 210.23418 133566
9696 217.1951 134636
9697 225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6"
9698 233.22633 181135
9699 235.24205 258281
9700 249.25755 153322
9701 259.24197 188776
9702 266.9989 167096
9703 267.99851 144434
9704 334.35998 139131
9705 341.01746 175825
9706 355.06952 158517
9707 371.36783 165968
9708 373.38281 207009
9709 394.1413 2272460 "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"
9710 395.1441 542636
9711 400.98468 216548
9712 454.45151 134526
9713 474.51309 205759
9714
9715 NAME: Enilconazole
9716 SCANNUMBER: -1
9717 RETENTIONTIME: -1
9718 RETENTIONINDEX: 2158.3
9719 PRECURSORMZ: 296.04837
9720 PRECURSORTYPE: [M]+
9721 IONMODE: Positive
9722 SPECTRUMTYPE: Centroid
9723 FORMULA: C14H14Cl2N2O
9724 INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
9725 INCHI:
9726 SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
9727 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9728 COLLISIONENERGY: 70eV
9729 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9730 INSTRUMENTTYPE: GC-EI-Orbitrap
9731 IONIZATION: EI+
9732 LICENSE: CC BY-NC
9733 COMMENT:
9734 Num Peaks: 57
9735 73.02836 73657
9736 75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
9737 81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
9738 89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
9739 91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
9740 99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
9741 99.04401 151683
9742 101.05967 70822
9743 102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9744 107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
9745 108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
9746 109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
9747 110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
9748 114.0675 83323
9749 115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
9750 116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
9751 121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
9752 122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
9753 125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
9754 125.05963 121195
9755 129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
9756 129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
9757 135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
9758 136.00735 190434
9759 137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO"
9760 137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
9761 138.9996 254822
9762 139.01216 205093
9763 140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
9764 149.02325 151483
9765 158.97618 1442028 "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"
9766 159.9796 102208
9767 160.97324 879113
9768 161.97655 118529
9769 162.97024 178419
9770 168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2"
9771 171.98398 752238
9772 172.95552 6895678 "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"
9773 173.95883 996626
9774 173.98106 456146
9775 174.95252 4388656
9776 175.95584 550967
9777 176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN"
9778 176.94954 729650
9779 189.00444 83937
9780 203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True"
9781 205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True"
9782 207.04964 87725
9783 215.00235 3063703 "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"
9784 216.0058 271659
9785 216.9995 2029979
9786 218.00275 209716
9787 218.99651 393925
9788 225.09052 149396
9789 240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False"
9790 242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO"
9791 261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"
9792
9793
9794 NAME: Acibenzolar-S-methyl
9795 SCANNUMBER: -1
9796 RETENTIONTIME: -1
9797 RETENTIONINDEX: 1900.6
9798 PRECURSORMZ: 189.06958
9799 PRECURSORTYPE: [M]+
9800 IONMODE: Positive
9801 SPECTRUMTYPE: Centroid
9802 FORMULA: C8H6N2OS2
9803 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
9804 INCHI:
9805 SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
9806 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9807 COLLISIONENERGY: 70eV
9808 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9809 INSTRUMENTTYPE: GC-EI-Orbitrap
9810 IONIZATION: EI+
9811 LICENSE: CC BY-NC
9812 COMMENT:
9813 Num Peaks: 35
9814 68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
9815 75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
9816 77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9817 80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
9818 81.98711 777270
9819 92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
9820 94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
9821 104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True"
9822 105.98711 770082
9823 106.9949 11428787 "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"
9824 108.00269 4021920
9825 108.99075 855865
9826 109.10111 489586
9827 110.01839 451700
9828 121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
9829 134.98975 13126589 "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"
9830 135.9976 7709681
9831 136.98555 1188804
9832 137.99333 451583
9833 138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
9834 139.97026 432759
9835 140.96266 636458
9836 147.08026 869596
9837 149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True"
9838 152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
9839 153.99037 2129880
9840 154.97833 1067059
9841 166.96188 7186869 "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"
9842 167.96518 649601
9843 168.95763 673209
9844 180.97748 35170308 "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"
9845 181.98511 18940586
9846 182.97327 4613394
9847 183.98112 1579728
9848 189.06958 567394
9849
9850 NAME: Bupirimate
9851 SCANNUMBER: -1
9852 RETENTIONTIME: -1
9853 RETENTIONINDEX: 2206.2
9854 PRECURSORMZ: 316.15631
9855 PRECURSORTYPE: [M]+
9856 IONMODE: Positive
9857 SPECTRUMTYPE: Centroid
9858 FORMULA: C13H24N4O3S
9859 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
9860 INCHI:
9861 SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
9862 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9863 COLLISIONENERGY: 70eV
9864 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9865 INSTRUMENTTYPE: GC-EI-Orbitrap
9866 IONIZATION: EI+
9867 LICENSE: CC BY-NC
9868 COMMENT:
9869 Num Peaks: 60
9870 68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
9871 69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
9872 71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
9873 80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True"
9874 81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True"
9875 82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
9876 92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
9877 93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
9878 96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
9879 108.01128 4199418 "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"
9880 109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
9881 110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
9882 120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O"
9883 121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True"
9884 122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
9885 123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True"
9886 125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O"
9887 136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
9888 137.08202 728046
9889 138.10248 7999061 "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"
9890 139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False"
9891 139.10579 730236
9892 140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
9893 141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S"
9894 142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S"
9895 148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
9896 149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O"
9897 150.10251 8626553 "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"
9898 151.07399 729890
9899 151.1058 1906761
9900 152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True"
9901 153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S"
9902 164.08185 5859460 "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"
9903 165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True"
9904 166.09743 16583645 "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"
9905 167.10075 2375227
9906 178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True"
9907 180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True"
9908 184.06511 444855
9909 192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True"
9910 192.14941 4699605 "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"
9911 193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
9912 194.148 4174560
9913 203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True"
9914 206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O"
9915 208.14435 38982920 "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"
9916 209.14763 5889499
9917 210.15059 421282
9918 212.0963 996508
9919 213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O"
9920 224.09631 707638
9921 228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True"
9922 230.05931 4356083 "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"
9923 273.10129 27072556 "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"
9924 274.10495 2763493
9925 275.09714 1297058
9926 301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True"
9927 316.15631 8799023 "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"
9928 317.15994 1180201
9929 318.15164 455789
9930
9931 NAME: Buprofezin
9932 SCANNUMBER: -1
9933 RETENTIONTIME: -1
9934 RETENTIONINDEX: 2197.8
9935 PRECURSORMZ: 305.15527
9936 PRECURSORTYPE: [M]+
9937 IONMODE: Positive
9938 SPECTRUMTYPE: Centroid
9939 FORMULA: C16H23N3OS
9940 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
9941 INCHI:
9942 SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
9943 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9944 COLLISIONENERGY: 70eV
9945 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9946 INSTRUMENTTYPE: GC-EI-Orbitrap
9947 IONIZATION: EI+
9948 LICENSE: CC BY-NC
9949 COMMENT:
9950 Num Peaks: 82
9951 69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
9952 69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
9953 70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
9954 71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True"
9955 72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
9956 75.01368 3842790
9957 77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
9958 78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
9959 79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
9960 83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
9961 84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
9962 85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
9963 85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
9964 85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True"
9965 87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S"
9966 89.02927 647408
9967 91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
9968 92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
9969 93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
9970 94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True"
9971 95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
9972 97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
9973 98.0838 658472
9974 98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
9975 100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
9976 101.02482 798038
9977 101.98814 2186888
9978 102.01726 680412
9979 102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
9980 104.04937 21201032 "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"
9981 105.0572 38263748 "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"
9982 106.06498 27043344 "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"
9983 107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
9984 109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
9985 111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True"
9986 114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True"
9987 115.03233 12451006 "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"
9988 116.0527 6254160 "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"
9989 117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
9990 118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
9991 119.03644 13264936
9992 120.03978 1249149
9993 125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True"
9994 129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
9995 130.07754 468043
9996 131.07619 8989051
9997 132.08072 2154241
9998 133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
9999 136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True"
10000 138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True"
10001 139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True"
10002 140.1306 4615958
10003 157.07927 6574844 "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"
10004 158.05064 1341797
10005 160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
10006 161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
10007 171.09488 17857656 "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"
10008 172.10262 19588170 "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"
10009 173.10608 2442936
10010 174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O"
10011 174.09853 1518946
10012 175.08643 39715440 "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"
10013 176.08974 4391454
10014 185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True"
10015 189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True"
10016 190.10986 6276612 "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"
10017 191.11319 695721
10018 192.03493 2503641
10019 193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True"
10020 193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
10021 194.04613 411611
10022 216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True"
10023 218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True"
10024 230.12862 1520914
10025 248.09746 5890144
10026 249.10548 10520900 "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"
10027 250.10876 1654261
10028 251.10147 500988
10029 263.10828 914593
10030 277.16052 1711819
10031 290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True"
10032 305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"
10033
10034 NAME: Carboxin
10035 SCANNUMBER: -1
10036 RETENTIONTIME: -1
10037 RETENTIONINDEX: 2221
10038 PRECURSORMZ: 235.06619
10039 PRECURSORTYPE: [M]+
10040 IONMODE: Positive
10041 SPECTRUMTYPE: Centroid
10042 FORMULA: C12H13NO2S
10043 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
10044 INCHI:
10045 SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
10046 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10047 COLLISIONENERGY: 70eV
10048 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10049 INSTRUMENTTYPE: GC-EI-Orbitrap
10050 IONIZATION: EI+
10051 LICENSE: CC BY-NC
10052 COMMENT:
10053 Num Peaks: 20
10054 77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
10055 86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
10056 87.99775 1982824
10057 88.98571 1033768
10058 91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
10059 92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
10060 93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
10061 115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
10062 132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
10063 142.00845 1473116
10064 143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
10065 144.01938 6343194
10066 145.01186 4541606
10067 175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False"
10068 190.00829 1004105
10069 218.03969 13584838
10070 219.04314 1551567
10071 235.06619 40728060 "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"
10072 236.06963 5109536
10073 237.0619 2110238
10074
10075 NAME: Ethofumesate
10076 SCANNUMBER: -1
10077 RETENTIONTIME: -1
10078 RETENTIONINDEX: 1954.4
10079 PRECURSORMZ: 286.08679
10080 PRECURSORTYPE: [M]+
10081 IONMODE: Positive
10082 SPECTRUMTYPE: Centroid
10083 FORMULA: C13H18O5S
10084 INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
10085 INCHI:
10086 SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
10087 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10088 COLLISIONENERGY: 70eV
10089 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10090 INSTRUMENTTYPE: GC-EI-Orbitrap
10091 IONIZATION: EI+
10092 LICENSE: CC BY-NC
10093 COMMENT:
10094 Num Peaks: 51
10095 71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
10096 77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
10097 78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
10098 78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
10099 79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
10100 80.05753 715402
10101 81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
10102 85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
10103 89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
10104 91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
10105 92.05755 869818
10106 93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
10107 94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
10108 95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
10109 103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
10110 104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
10111 105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
10112 106.07318 1884048
10113 107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
10114 109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
10115 115.05416 9099168 "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"
10116 116.05748 1180992
10117 117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
10118 119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
10119 121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
10120 122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
10121 123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
10122 131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
10123 133.0647 24673474 "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"
10124 134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
10125 135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
10126 136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
10127 137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
10128 138.06293 3112914
10129 143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
10130 147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True"
10131 149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True"
10132 150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False"
10133 161.0596 63782424 "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"
10134 162.06293 8898819
10135 163.07518 10025008 "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"
10136 164.07861 1258435
10137 179.07016 24611972 "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"
10138 180.07346 2499862
10139 201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True"
10140 207.1015 58338612 "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"
10141 208.1048 7812916
10142 241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
10143 286.08679 18776166 "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"
10144 287.09027 2537814
10145 288.0824 1036230
10146
10147 NAME: Fenamidone
10148 SCANNUMBER: -1
10149 RETENTIONTIME: -1
10150 RETENTIONINDEX: 2516.1
10151 PRECURSORMZ: 311.10815
10152 PRECURSORTYPE: [M]+
10153 IONMODE: Positive
10154 SPECTRUMTYPE: Centroid
10155 FORMULA: C17H17N3OS
10156 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
10157 INCHI:
10158 SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
10159 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10160 COLLISIONENERGY: 70eV
10161 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10162 INSTRUMENTTYPE: GC-EI-Orbitrap
10163 IONIZATION: EI+
10164 LICENSE: CC BY-NC
10165 COMMENT:
10166 Num Peaks: 48
10167 69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
10168 71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
10169 77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
10170 78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
10171 79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
10172 85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
10173 91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
10174 92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
10175 93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
10176 99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
10177 102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
10178 103.05415 17174370 "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"
10179 104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
10180 105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
10181 106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True"
10182 113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
10183 118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True"
10184 119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True"
10185 121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
10186 129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
10187 130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True"
10188 131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
10189 132.05687 5223785
10190 133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True"
10191 146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
10192 162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True"
10193 163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S"
10194 180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
10195 191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True"
10196 194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
10197 195.09154 2761186
10198 206.07457 32152276 "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"
10199 207.07802 3378894
10200 209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
10201 210.11507 16279203
10202 211.11832 2385281
10203 223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True"
10204 237.10208 73182472 "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"
10205 238.10997 95774784
10206 239.11317 16036299
10207 240.11644 1359291
10208 253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS"
10209 268.09 129797872 "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"
10210 269.09351 20215544
10211 270.08588 6998940
10212 283.11356 8692036
10213 284.11704 1569478
10214 311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"