Mercurial > repos > recetox > matchms_filtering
comparison test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 5:a177ac3c752c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:01 +0000 |
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4:357df6c47d92 | 5:a177ac3c752c |
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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" |