Mercurial > repos > recetox > matchms_convert

comparison test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp @ 0:f0ad1b8685fd draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author recetox
date Tue, 02 May 2023 10:15:50 +0000
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-1:000000000000 0:f0ad1b8685fd
1 NAME: Acephate
2 SCANNUMBER: 1161
3 RETENTIONTIME: 1.232997
4 PRECURSORMZ: 184.0194
5 PRECURSORTYPE: [M+H]+
6 IONMODE: Positive
7 SPECTRUMTYPE: Centroid
8 FORMULA: C4H10NO3PS
9 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
10 INCHI:
11 SMILES: COP(=O)(N=C(O)C)SC
12 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
13 COLLISIONENERGY:
14 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
15 INSTRUMENTTYPE: LC-ESI-Orbitrap
16 IONIZATION: ESI+
17 LICENSE: CC BY-NC
18 COMMENT:
19 Num Peaks: 16
20 90.09368 1128
21 93.11512 1241
22 95.10279 1118
23 101.31465 1152
24 102.90688 1322
25 103.98039 1201
26 112.01607 12289
27 112.99994 38027
28 115.00399 1634
29 124.98121 922
30 128.97701 9208
31 132.57193 1350
32 135.84808 1428
33 142.99275 16419
34 147.94205 1750
35 173.5094 2353
36
37 NAME: Carbaryl
38 SCANNUMBER: 2257
39 RETENTIONTIME: 5.259445
40 PRECURSORMZ: 202.0863
41 PRECURSORTYPE: [M+H]+
42 IONMODE: Positive
43 SPECTRUMTYPE: Centroid
44 FORMULA: C12H11NO2
45 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
46 INCHI:
47 SMILES: CN=C(Oc1cccc2c1cccc2)O
48 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
49 COLLISIONENERGY:
50 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
51 INSTRUMENTTYPE: LC-ESI-Orbitrap
52 IONIZATION: ESI+
53 LICENSE: CC BY-NC
54 COMMENT:
55 Num Peaks: 1
56 145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
57
58 NAME: Dicrotophos
59 SCANNUMBER: 1516
60 RETENTIONTIME: 2.025499
61 PRECURSORMZ: 238.0844
62 PRECURSORTYPE: [M+H]+
63 IONMODE: Positive
64 SPECTRUMTYPE: Centroid
65 FORMULA: C8H16NO5P
66 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
67 INCHI:
68 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
69 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
70 COLLISIONENERGY:
71 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
72 INSTRUMENTTYPE: LC-ESI-Orbitrap
73 IONIZATION: ESI+
74 LICENSE: CC BY-NC
75 COMMENT:
76 Num Peaks: 5
77 112.074 102027
78 112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
79 127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
80 193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
81 238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
82
83 NAME: Dimethoate
84 SCANNUMBER: 1865
85 RETENTIONTIME: 2.866696
86 PRECURSORMZ: 230.0072
87 PRECURSORTYPE: [M+H]+
88 IONMODE: Positive
89 SPECTRUMTYPE: Centroid
90 FORMULA: C5H12NO3PS2
91 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
92 INCHI:
93 SMILES: CN=C(CSP(=S)(OC)OC)O
94 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
95 COLLISIONENERGY:
96 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
97 INSTRUMENTTYPE: LC-ESI-Orbitrap
98 IONIZATION: ESI+
99 LICENSE: CC BY-NC
100 COMMENT:
101 Num Peaks: 8
102 88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
103 124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
104 142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
105 156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
106 170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
107 197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
108 198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
109 230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
110
111 NAME: Dimethomorph
112 SCANNUMBER: 3852
113 RETENTIONTIME: 7.060486
114 PRECURSORMZ: 388.1316
115 PRECURSORTYPE: [M+H]+
116 IONMODE: Positive
117 SPECTRUMTYPE: Centroid
118 FORMULA: C21H22NO4Cl
119 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
120 INCHI:
121 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
123 COLLISIONENERGY:
124 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
125 INSTRUMENTTYPE: LC-ESI-Orbitrap
126 IONIZATION: ESI+
127 LICENSE: CC BY-NC
128 COMMENT:
129 Num Peaks: 22
130 114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
131 125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
132 138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
133 155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
134 165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
135 165.06543 350695
136 195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
137 215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
138 223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
139 227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
140 229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
141 235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
142 238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
143 242.04929 2449236
144 243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
145 257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
146 258.04443 3232295
147 266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
148 270.04492 608851
149 273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
150 286.03912 483547
151 301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
152
153 NAME: Methamidophos
154 SCANNUMBER: 1009
155 RETENTIONTIME: 1.153307
156 PRECURSORMZ: 142.0089
157 PRECURSORTYPE: [M+H]+
158 IONMODE: Positive
159 SPECTRUMTYPE: Centroid
160 FORMULA: C2H8NO2PS
161 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
162 INCHI:
163 SMILES: COP(=O)(SC)N
164 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
165 COLLISIONENERGY:
166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
167 INSTRUMENTTYPE: LC-ESI-Orbitrap
168 IONIZATION: ESI+
169 LICENSE: CC BY-NC
170 COMMENT:
171 Num Peaks: 4
172 98.00042 37721
173 109.98272 71172 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
174 112.01607 2867923
175 127.99321 75837 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
176
177 NAME: Mevinphos
178 SCANNUMBER: 1924
179 RETENTIONTIME: 2.876307
180 PRECURSORMZ: 225.0525
181 PRECURSORTYPE: [M+H]+
182 IONMODE: Positive
183 SPECTRUMTYPE: Centroid
184 FORMULA: C7H13O6P
185 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
186 INCHI:
187 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
188 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
189 COLLISIONENERGY:
190 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
191 INSTRUMENTTYPE: LC-ESI-Orbitrap
192 IONIZATION: ESI+
193 LICENSE: CC BY-NC
194 COMMENT:
195 Num Peaks: 4
196 99.04416 295529 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
197 127.01563 1960973 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
198 193.02605 1150190 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
199 225.05209 101872 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
200
201 NAME: Omethoate
202 SCANNUMBER: 1246
203 RETENTIONTIME: 1.33423
204 PRECURSORMZ: 214.0303
205 PRECURSORTYPE: [M+H]+
206 IONMODE: Positive
207 SPECTRUMTYPE: Centroid
208 FORMULA: C5H12NO4PS
209 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
210 INCHI:
211 SMILES: CN=C(CSP(=O)(OC)OC)O
212 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
213 COLLISIONENERGY:
214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
215 INSTRUMENTTYPE: LC-ESI-Orbitrap
216 IONIZATION: ESI+
217 LICENSE: CC BY-NC
218 COMMENT:
219 Num Peaks: 5
220 104.01654 86844 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
221 124.98233 194375 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
222 127.01563 4696021 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
223 128.97701 47970 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
224 142.99275 4310988 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
225
226 NAME: Temephos
227 SCANNUMBER: 5447
228 RETENTIONTIME: 7.736881
229 PRECURSORMZ: 466.9978
230 PRECURSORTYPE: [M+H]+
231 IONMODE: Positive
232 SPECTRUMTYPE: Centroid
233 FORMULA: C16H20O6P2S3
234 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
235 INCHI:
236 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
237 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
238 COLLISIONENERGY:
239 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
240 INSTRUMENTTYPE: LC-ESI-Orbitrap
241 IONIZATION: ESI+
242 LICENSE: CC BY-NC
243 COMMENT:
244 Num Peaks: 44
245 124.98233 218400 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
246 125.00596 124192 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
247 127.01563 590561 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
248 139.02167 79978 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
249 139.05467 105470 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
250 140.95975 428071 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
251 142.99275 7482486 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
252 154.99849 619650 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
253 157.00861 365474 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
254 171.02641 502869 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
255 172.03448 151150
256 183.02695 176056 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
257 184.03453 206568
258 187.02121 240339 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
259 199.02151 245544 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
260 200.02902 385101
261 201.03729 198527 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
262 211.03268 88063 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
263 215.01689 538632 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
264 217.03214 259530 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
265 218.98798 87371 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
266 219.02972 94609 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
267 230.99336 108101 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
268 232.03233 244260
269 233.00958 88058 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
270 247.02538 224924 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
271 248.03291 127038
272 261.98486 132283
273 262.99268 185876 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
274 264.00052 186556
275 278.98856 208891 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
276 293.00336 81563 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
277 293.99384 84250
278 294.96494 87413 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
279 296.99844 481380 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
280 298.0065 151600
281 311.01453 119733 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
282 313.01282 181581 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
283 327.99893 299098
284 341.00787 2218540 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
285 342.01566 293721
286 356.03104 227870
287 357.03922 75786 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
288 387.9765 125383
289
290 NAME: Trichlorfon
291 SCANNUMBER: 1625
292 RETENTIONTIME: 2.242985
293 PRECURSORMZ: 256.9308
294 PRECURSORTYPE: [M+H]+
295 IONMODE: Positive
296 SPECTRUMTYPE: Centroid
297 FORMULA: C4H8O4Cl3P
298 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
299 INCHI:
300 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
302 COLLISIONENERGY:
303 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
304 INSTRUMENTTYPE: LC-ESI-Orbitrap
305 IONIZATION: ESI+
306 LICENSE: CC BY-NC
307 COMMENT:
308 Num Peaks: 4
309 93.01007 104589
310 97.00512 72293 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
311 112.99994 32292 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
312 127.01563 3150219 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
313
314 NAME: Vamidothion
315 SCANNUMBER: 2002
316 RETENTIONTIME: 2.914602
317 PRECURSORMZ: 288.0491
318 PRECURSORTYPE: [M+H]+
319 IONMODE: Positive
320 SPECTRUMTYPE: Centroid
321 FORMULA: C8H18NO4PS2
322 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
323 INCHI:
324 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
326 COLLISIONENERGY:
327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
328 INSTRUMENTTYPE: LC-ESI-Orbitrap
329 IONIZATION: ESI+
330 LICENSE: CC BY-NC
331 COMMENT:
332 Num Peaks: 3
333 118.03215 464396 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
334 146.06366 10321336 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
335 288.04907 1456244 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
336
337 NAME: Aldicarb sulfone
338 SCANNUMBER: 1209
339 RETENTIONTIME: 1.483623
340 PRECURSORMZ: 223.075
341 PRECURSORTYPE: [M+H]+
342 IONMODE: Positive
343 SPECTRUMTYPE: Centroid
344 FORMULA: C7H14N2O4S
345 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
346 INCHI:
347 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
348 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
349 COLLISIONENERGY:
350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
351 INSTRUMENTTYPE: LC-ESI-Orbitrap
352 IONIZATION: ESI+
353 LICENSE: CC BY-NC
354 COMMENT:
355 Num Peaks: 9
356 86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
357 106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
358 120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
359 148.03964 11931
360 148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
361 166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
362 208.9567 12192
363 223.06381 99297
364 223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
365
366 NAME: Benfuracarb
367 SCANNUMBER: 4766
368 RETENTIONTIME: 7.163228
369 PRECURSORMZ: 411.1956
370 PRECURSORTYPE: [M+H]+
371 IONMODE: Positive
372 SPECTRUMTYPE: Centroid
373 FORMULA: C20H30N2O5S
374 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
375 INCHI:
376 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
377 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
378 COLLISIONENERGY:
379 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
380 INSTRUMENTTYPE: LC-ESI-Orbitrap
381 IONIZATION: ESI+
382 LICENSE: CC BY-NC
383 COMMENT:
384 Num Peaks: 22
385 90.03748 30498 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
386 102.00096 69259 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
387 109.02874 31641 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
388 111.08049 29319 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
389 112.07591 44046 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
390 115.05431 43630 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
391 116.07085 30236 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
392 125.00558 53990 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
393 133.0649 58728 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
394 137.05998 23811 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
395 143.04921 51685 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
396 144.05734 107852
397 149.04198 61180 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
398 153.0369 175741 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
399 158.11797 70456 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
400 161.06012 99721 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
401 162.0676 971826 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
402 167.01654 45521 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
403 167.05246 131346 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
404 171.0114 23364 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
405 177.03709 172641 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
406 195.04765 2265269 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
407
408 NAME: Butoxycarboxim
409 SCANNUMBER: 1209
410 RETENTIONTIME: 1.483623
411 PRECURSORMZ: 223.075
412 PRECURSORTYPE: [M+H]+
413 IONMODE: Positive
414 SPECTRUMTYPE: Centroid
415 FORMULA: C7H14N2O4S
416 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
417 INCHI:
418 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
419 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
420 COLLISIONENERGY:
421 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
422 INSTRUMENTTYPE: LC-ESI-Orbitrap
423 IONIZATION: ESI+
424 LICENSE: CC BY-NC
425 COMMENT:
426 Num Peaks: 9
427 86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
428 106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
429 120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
430 148.03964 11931
431 148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
432 166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
433 208.9567 12192
434 223.06381 99297
435 223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
436
437 NAME: Furathiocarb
438 SCANNUMBER: 4928
439 RETENTIONTIME: 7.19165
440 PRECURSORMZ: 383.1642
441 PRECURSORTYPE: [M+H]+
442 IONMODE: Positive
443 SPECTRUMTYPE: Centroid
444 FORMULA: C18H26N2O5S
445 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
446 INCHI:
447 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
449 COLLISIONENERGY:
450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
451 INSTRUMENTTYPE: LC-ESI-Orbitrap
452 IONIZATION: ESI+
453 LICENSE: CC BY-NC
454 COMMENT:
455 Num Peaks: 49
456 87.02665 170322 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
457 90.03748 426298 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
458 91.05442 232061 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
459 95.04954 175219 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
460 97.01102 504855 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
461 105.0702 848188 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
462 107.04936 404555 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
463 107.08593 329012 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
464 109.02874 370826 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
465 109.0651 289619 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
466 111.0808 200502 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
467 115.05464 651489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
468 116.06246 367386 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
469 117.07032 300497 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
470 118.07793 135317
471 121.06524 216247 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
472 122.03665 593314 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
473 123.04434 862460 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
474 125.00596 4842440 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
475 131.04935 572523 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
476 133.0649 1461373 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
477 134.01871 277355
478 134.07285 254631 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
479 135.08093 991426 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
480 137.05998 186090 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
481 139.02167 356706 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
482 139.05775 475631 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
483 143.04967 427124 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
484 144.05734 1163702
485 145.0649 273080 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
486 146.07314 822073 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
487 147.04451 460929 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
488 147.08089 234097 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
489 149.00584 154496 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
490 149.04247 1446405 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
491 149.06004 3536863 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
492 153.00082 192002 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
493 153.0374 1282857 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
494 161.06012 1492726 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
495 162.0676 9461931 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
496 163.07562 216378 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
497 164.08348 6924294 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
498 165.09103 228313 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
499 167.01654 354658 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
500 167.05304 10929155 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
501 171.0114 128914 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
502 177.03709 3978125 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
503 180.02414 213051
504 195.04765 11849349 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
505
506 NAME: Methabenzthiazuron
507 SCANNUMBER: 3333
508 RETENTIONTIME: 6.711947
509 PRECURSORMZ: 222.0702
510 PRECURSORTYPE: [M+H]+
511 IONMODE: Positive
512 SPECTRUMTYPE: Centroid
513 FORMULA: C10H11N3OS
514 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
515 INCHI:
516 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
518 COLLISIONENERGY:
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
520 INSTRUMENTTYPE: LC-ESI-Orbitrap
521 IONIZATION: ESI+
522 LICENSE: CC BY-NC
523 COMMENT:
524 Num Peaks: 8
525 92.0498 456372 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
526 109.01102 367319 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
527 123.01394 375280
528 124.02193 2568680 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
529 132.06825 123566
530 150.02492 9399192
531 163.03316 152108 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
532 165.04836 9598566 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
533
534 NAME: Tebuthiuron
535 SCANNUMBER: 1984
536 RETENTIONTIME: 4.241355
537 PRECURSORMZ: 229.1121
538 PRECURSORTYPE: [M+H]+
539 IONMODE: Positive
540 SPECTRUMTYPE: Centroid
541 FORMULA: C9H16N4OS
542 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
543 INCHI:
544 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
545 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
546 COLLISIONENERGY:
547 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
548 INSTRUMENTTYPE: LC-ESI-Orbitrap
549 IONIZATION: ESI+
550 LICENSE: CC BY-NC
551 COMMENT:
552 Num Peaks: 9
553 88.0219 230604 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
554 89.01719 2030070 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
555 101.04233 435137 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
556 116.0279 20609154 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
557 141.04826 319289 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
558 142.04346 1851694 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
559 156.05936 1133851 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
560 157.06721 6762498
561 172.09081 12592908 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
562
563 NAME: Thidiazuron
564 SCANNUMBER: 2185
565 RETENTIONTIME: 4.909884
566 PRECURSORMZ: 221.0497
567 PRECURSORTYPE: [M+H]+
568 IONMODE: Positive
569 SPECTRUMTYPE: Centroid
570 FORMULA: C9H8N4OS
571 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
572 INCHI:
573 SMILES: OC(=Nc1ccccc1)Nc1cnns1
574 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
575 COLLISIONENERGY:
576 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
577 INSTRUMENTTYPE: LC-ESI-Orbitrap
578 IONIZATION: ESI+
579 LICENSE: CC BY-NC
580 COMMENT:
581 Num Peaks: 7
582 92.04957 154355 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
583 94.0652 188105
584 95.04929 172328 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
585 102.0123 2547264 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
586 105.04477 127605 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
587 120.04464 76344 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
588 127.99126 615346 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
589
590 NAME: Ethiofencarb
591 SCANNUMBER: 2307
592 RETENTIONTIME: 5.074083
593 PRECURSORMZ: 226.09
594 PRECURSORTYPE: [M+H]+
595 IONMODE: Positive
596 SPECTRUMTYPE: Centroid
597 FORMULA: C11H15NO2S
598 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
599 INCHI:
600 SMILES: CCSCc1ccccc1OC(=NC)O
601 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
602 COLLISIONENERGY:
603 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
604 INSTRUMENTTYPE: LC-ESI-Orbitrap
605 IONIZATION: ESI+
606 LICENSE: CC BY-NC
607 COMMENT:
608 Num Peaks: 6
609 95.04929 42106 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
610 105.04477 32913
611 107.04936 243964 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
612 120.08101 4266 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
613 134.0966 5759 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
614 147.93529 2678
615
616 NAME: Methiocarb
617 SCANNUMBER: 2724
618 RETENTIONTIME: 6.352629
619 PRECURSORMZ: 226.0899
620 PRECURSORTYPE: [M+H]+
621 IONMODE: Positive
622 SPECTRUMTYPE: Centroid
623 FORMULA: C11H15NO2S
624 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
625 INCHI:
626 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
627 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
628 COLLISIONENERGY:
629 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
630 INSTRUMENTTYPE: LC-ESI-Orbitrap
631 IONIZATION: ESI+
632 LICENSE: CC BY-NC
633 COMMENT:
634 Num Peaks: 4
635 121.06488 799606 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
636 122.07284 96691 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
637 169.06853 4882474 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
638 226.08951 145633 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
639
640 NAME: Carbofuran
641 SCANNUMBER: 1753
642 RETENTIONTIME: 4.14677
643 PRECURSORMZ: 222.1128
644 PRECURSORTYPE: [M+H]+
645 IONMODE: Positive
646 SPECTRUMTYPE: Centroid
647 FORMULA: C12H15NO3
648 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
649 INCHI:
650 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
651 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
652 COLLISIONENERGY:
653 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
654 INSTRUMENTTYPE: LC-ESI-Orbitrap
655 IONIZATION: ESI+
656 LICENSE: CC BY-NC
657 COMMENT:
658 Num Peaks: 10
659 91.05442 804154 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
660 95.04929 737907 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
661 105.03379 225770 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
662 105.04506 153330
663 111.04436 105844 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
664 119.04944 164758 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
665 119.0857 227890 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
666 123.04434 10121862 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
667 137.05997 448261 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
668 147.08089 104307 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
669
670 NAME: Chloroxuron
671 SCANNUMBER: 4866
672 RETENTIONTIME: 6.824893
673 PRECURSORMZ: 291.09
674 PRECURSORTYPE: [M+H]+
675 IONMODE: Positive
676 SPECTRUMTYPE: Centroid
677 FORMULA: C15H15N2O2Cl
678 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
679 INCHI:
680 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
681 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
682 COLLISIONENERGY:
683 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
684 INSTRUMENTTYPE: LC-ESI-Orbitrap
685 IONIZATION: ESI+
686 LICENSE: CC BY-NC
687 COMMENT:
688 Num Peaks: 34
689 94.04169 27706 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
690 98.99973 58512 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
691 106.06546 243512 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
692 118.06519 562204 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
693 119.07315 45536 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
694 120.081 78773 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
695 126.99488 83528 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
696 128.06239 310868 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
697 129.01042 87060 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
698 139.00583 288886 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
699 145.0649 99810 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
700 146.06033 24021 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
701 147.06796 35662 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
702 149.01559 36207 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
703 152.00261 21619
704 154.06534 101982 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
705 155.06065 198243 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
706 155.07309 108829 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
707 163.03091 1196885 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
708 163.08679 138657 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
709 164.09476 19883
710 168.05711 61850
711 173.50755 33783
712 175.03131 42262 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
713 182.05989 34322 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
714 183.06813 160230 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
715 190.04181 279261 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
716 191.02574 49125 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
717 211.06313 28451 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
718 218.03699 1977628 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
719 219.04449 20961 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
720 233.15379 75598
721 246.03224 40845 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
722 249.18484 96150
723
724 NAME: Chlortoluron
725 SCANNUMBER: 2586
726 RETENTIONTIME: 5.193264
727 PRECURSORMZ: 213.0795
728 PRECURSORTYPE: [M+H]+
729 IONMODE: Positive
730 SPECTRUMTYPE: Centroid
731 FORMULA: C10H13N2OCl
732 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
733 INCHI:
734 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
735 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
736 COLLISIONENERGY:
737 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
738 INSTRUMENTTYPE: LC-ESI-Orbitrap
739 IONIZATION: ESI+
740 LICENSE: CC BY-NC
741 COMMENT:
742 Num Peaks: 14
743 89.03883 57032 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
744 95.04929 125786 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
745 96.04461 17062 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
746 98.99973 31149 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
747 104.04956 355337 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
748 105.04477 72262 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
749 105.05748 49060 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
750 113.01541 282031 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
751 125.01533 380427 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
752 132.04463 44913 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
753 133.05254 86668 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
754 140.02612 1662428 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
755 153.02165 91587 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
756 168.02145 83345 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
757
758 NAME: Cycluron
759 SCANNUMBER: 2273
760 RETENTIONTIME: 5.00998
761 PRECURSORMZ: 199.1809
762 PRECURSORTYPE: [M+H]+
763 IONMODE: Positive
764 SPECTRUMTYPE: Centroid
765 FORMULA: C11H22N2O
766 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
767 INCHI:
768 SMILES: CN(C(=NC1CCCCCCC1)O)C
769 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
770 COLLISIONENERGY:
771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
772 INSTRUMENTTYPE: LC-ESI-Orbitrap
773 IONIZATION: ESI+
774 LICENSE: CC BY-NC
775 COMMENT:
776 Num Peaks: 4
777 89.07108 1303776 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
778 111.11694 18709 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
779 147.92079 14411
780 147.93768 15209
781
782 NAME: Diethofencarb
783 SCANNUMBER: 3582
784 RETENTIONTIME: 6.124817
785 PRECURSORMZ: 268.1547
786 PRECURSORTYPE: [M+H]+
787 IONMODE: Positive
788 SPECTRUMTYPE: Centroid
789 FORMULA: C14H21NO4
790 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
791 INCHI:
792 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
793 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
794 COLLISIONENERGY:
795 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
796 INSTRUMENTTYPE: LC-ESI-Orbitrap
797 IONIZATION: ESI+
798 LICENSE: CC BY-NC
799 COMMENT:
800 Num Peaks: 7
801 152.07103 98482 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
802 180.06563 117586 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
803 180.10194 441784 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
804 198.0762 507187 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
805 208.09682 172166 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
806 226.10776 6612320 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
807 268.15411 115526 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
808
809 NAME: Diflubenzuron
810 SCANNUMBER: 5619
811 RETENTIONTIME: 6.959446
812 PRECURSORMZ: 311.0396
813 PRECURSORTYPE: [M+H]+
814 IONMODE: Positive
815 SPECTRUMTYPE: Centroid
816 FORMULA: C14H9N2O2ClF2
817 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
818 INCHI:
819 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
820 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
821 COLLISIONENERGY:
822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
823 INSTRUMENTTYPE: LC-ESI-Orbitrap
824 IONIZATION: ESI+
825 LICENSE: CC BY-NC
826 COMMENT:
827 Num Peaks: 3
828 141.01498 340685 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
829 158.04167 9035608 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
830 311.03952 2283440 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
831
832 NAME: Diuron
833 SCANNUMBER: 3192
834 RETENTIONTIME: 5.711479
835 PRECURSORMZ: 233.0248
836 PRECURSORTYPE: [M+H]+
837 IONMODE: Positive
838 SPECTRUMTYPE: Centroid
839 FORMULA: C9H10N2OCl2
840 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
841 INCHI:
842 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
843 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
844 COLLISIONENERGY:
845 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
846 INSTRUMENTTYPE: LC-ESI-Orbitrap
847 IONIZATION: ESI+
848 LICENSE: CC BY-NC
849 COMMENT:
850 Num Peaks: 8
851 123.99487 30141 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
852 125.00295 82231 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
853 132.96072 233186 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
854 151.03258 25890
855 152.99777 66942
856 159.97182 940217 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
857 172.96721 73012 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
858 187.96654 38425 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
859
860 NAME: Dioxacarb
861 SCANNUMBER: 1320
862 RETENTIONTIME: 2.808769
863 PRECURSORMZ: 224.092
864 PRECURSORTYPE: [M+H]+
865 IONMODE: Positive
866 SPECTRUMTYPE: Centroid
867 FORMULA: C11H13NO4
868 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
869 INCHI:
870 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
872 COLLISIONENERGY:
873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
874 INSTRUMENTTYPE: LC-ESI-Orbitrap
875 IONIZATION: ESI+
876 LICENSE: CC BY-NC
877 COMMENT:
878 Num Peaks: 6
879 95.04929 26554 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
880 123.04434 805609 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
881 162.05486 264649 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
882 167.07042 1519113 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
883 208.95668 21966
884 224.12801 18664
885
886 NAME: Bendiocarb
887 SCANNUMBER: 1667
888 RETENTIONTIME: 4.036841
889 PRECURSORMZ: 224.092
890 PRECURSORTYPE: [M+H]+
891 IONMODE: Positive
892 SPECTRUMTYPE: Centroid
893 FORMULA: C11H13NO4
894 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
895 INCHI:
896 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
897 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
898 COLLISIONENERGY:
899 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
900 INSTRUMENTTYPE: LC-ESI-Orbitrap
901 IONIZATION: ESI+
902 LICENSE: CC BY-NC
903 COMMENT:
904 Num Peaks: 4
905 109.02843 576717 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
906 167.07042 2075283 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
907 224.092 50305 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
908 224.12801 22894
909
910 NAME: Fenobucarb
911 SCANNUMBER: 2735
912 RETENTIONTIME: 5.279047
913 PRECURSORMZ: 208.1339
914 PRECURSORTYPE: [M+H]+
915 IONMODE: Positive
916 SPECTRUMTYPE: Centroid
917 FORMULA: C12H17NO2
918 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
919 INCHI:
920 SMILES: CCC(c1ccccc1OC(=NC)O)C
921 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
922 COLLISIONENERGY:
923 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
924 INSTRUMENTTYPE: LC-ESI-Orbitrap
925 IONIZATION: ESI+
926 LICENSE: CC BY-NC
927 COMMENT:
928 Num Peaks: 5
929 95.04929 2304002 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
930 151.1118 339052 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
931 152.07103 1283617 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
932 208.13309 261671 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
933 208.15242 67196
934
935 NAME: Flufenoxuron
936 SCANNUMBER: 7794
937 RETENTIONTIME: 7.258582
938 PRECURSORMZ: 489.044
939 PRECURSORTYPE: [M+H]+
940 IONMODE: Positive
941 SPECTRUMTYPE: Centroid
942 FORMULA: C21H11N2O3ClF6
943 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
944 INCHI:
945 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
946 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
947 COLLISIONENERGY:
948 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
949 INSTRUMENTTYPE: LC-ESI-Orbitrap
950 IONIZATION: ESI+
951 LICENSE: CC BY-NC
952 COMMENT:
953 Num Peaks: 9
954 140.03102 198040 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
955 141.01498 8731300 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
956 141.02489 125031
957 158.04167 5469943 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
958 306.03055 226666 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
959 326.76685 460767
960 328.76389 301405
961 407.68225 401379
962 409.68002 103253
963
964 NAME: Fluometuron
965 SCANNUMBER: 1879
966 RETENTIONTIME: 4.295248
967 PRECURSORMZ: 233.0903
968 PRECURSORTYPE: [M+H]+
969 IONMODE: Positive
970 SPECTRUMTYPE: Centroid
971 FORMULA: C10H11N2OF3
972 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
973 INCHI:
974 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
975 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
976 COLLISIONENERGY:
977 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
978 INSTRUMENTTYPE: LC-ESI-Orbitrap
979 IONIZATION: ESI+
980 LICENSE: CC BY-NC
981 COMMENT:
982 Num Peaks: 14
983 133.02617 72647 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
984 140.03056 412576 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
985 141.02579 30382 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
986 145.02599 1001995 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
987 148.03093 43335
988 160.03375 16242
989 160.037 1435798 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
990 163.0365 19807 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
991 168.02554 576288 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
992 173.03194 272722 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
993 173.50755 34131
994 178.04784 113811 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
995 188.03226 109696 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
996 192.06305 82452 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
997
998 NAME: Forchlorfenuron
999 SCANNUMBER: 3521
1000 RETENTIONTIME: 6.068144
1001 PRECURSORMZ: 248.0593
1002 PRECURSORTYPE: [M+H]+
1003 IONMODE: Positive
1004 SPECTRUMTYPE: Centroid
1005 FORMULA: C12H10N3OCl
1006 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
1007 INCHI:
1008 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
1009 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1010 COLLISIONENERGY:
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1012 INSTRUMENTTYPE: LC-ESI-Orbitrap
1013 IONIZATION: ESI+
1014 LICENSE: CC BY-NC
1015 COMMENT:
1016 Num Peaks: 6
1017 93.04498 1144138 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
1018 94.06544 222850 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
1019 111.05567 15214406 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
1020 129.02182 20609304 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
1021 137.03458 1954463
1022 155.00107 2962225 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
1023
1024 NAME: 3-Hydroxycarbofuran
1025 SCANNUMBER: 1109
1026 RETENTIONTIME: 2.534817
1027 PRECURSORMZ: 238.1075
1028 PRECURSORTYPE: [M+H]+
1029 IONMODE: Positive
1030 SPECTRUMTYPE: Centroid
1031 FORMULA: C12H15NO4
1032 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
1033 INCHI:
1034 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
1035 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1036 COLLISIONENERGY:
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1038 INSTRUMENTTYPE: LC-ESI-Orbitrap
1039 IONIZATION: ESI+
1040 LICENSE: CC BY-NC
1041 COMMENT:
1042 Num Peaks: 7
1043 135.08051 61121 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
1044 163.07562 1270756 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
1045 181.08611 3459316 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
1046 207.06541 67306 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
1047 208.95668 38515
1048 220.09669 446913 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
1049 238.10802 398788 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
1050
1051 NAME: Indoxacarb
1052 SCANNUMBER: 7519
1053 RETENTIONTIME: 7.23968
1054 PRECURSORMZ: 528.0795
1055 PRECURSORTYPE: [M+H]+
1056 IONMODE: Positive
1057 SPECTRUMTYPE: Centroid
1058 FORMULA: C22H17N3O7ClF3
1059 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
1060 INCHI:
1061 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
1062 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1063 COLLISIONENERGY:
1064 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1065 INSTRUMENTTYPE: LC-ESI-Orbitrap
1066 IONIZATION: ESI+
1067 LICENSE: CC BY-NC
1068 COMMENT:
1069 Num Peaks: 38
1070 104.04956 303700 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
1071 127.04175 99545 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
1072 128.06201 117126 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
1073 132.04463 290691 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
1074 134.0237 264912 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
1075 137.0152 94534 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
1076 142.06526 75186 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
1077 149.01559 214826 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
1078 150.0106 1405054 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
1079 155.06065 232073 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
1080 160.05058 254333 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
1081 162.01057 1521152 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
1082 163.01862 86648 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
1083 163.03091 132653 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
1084 164.02652 208730 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
1085 165.03412 90438 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
1086 167.0258 357529 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
1087 168.02145 1690027 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
1088 174.99464 101678 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
1089 177.01054 92638 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
1090 177.03394 231314 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
1091 179.02611 358184 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
1092 180.02089 413839 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
1093 182.03682 119810 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
1094 189.02151 643960 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
1095 190.00526 1446936 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
1096 190.04744 486518 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
1097 194.03688 93119 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
1098 195.02061 551503 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
1099 203.01863 7362278 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
1100 204.00897 308332 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
1101 207.02065 269934 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
1102 208.01628 221573 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
1103 215.04312 81774 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
1104 217.01668 489943 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
1105 218.04218 536326 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
1106 219.03232 457473 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
1107 223.01553 87858 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
1108
1109 NAME: Iprovalicarb
1110 SCANNUMBER: 3798
1111 RETENTIONTIME: 6.291288
1112 PRECURSORMZ: 321.218
1113 PRECURSORTYPE: [M+H]+
1114 IONMODE: Positive
1115 SPECTRUMTYPE: Centroid
1116 FORMULA: C18H28N2O3
1117 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
1118 INCHI:
1119 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1120 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1121 COLLISIONENERGY:
1122 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1123 INSTRUMENTTYPE: LC-ESI-Orbitrap
1124 IONIZATION: ESI+
1125 LICENSE: CC BY-NC
1126 COMMENT:
1127 Num Peaks: 9
1128 116.07085 2061421 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
1129 117.10262 213026 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
1130 119.0857 8088768 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
1131 144.06569 976637 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
1132 158.11795 349762 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
1133 161.09248 110448 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
1134 186.11298 1809182 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
1135 203.13902 3619220 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
1136 321.21719 658523 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
1137
1138 NAME: Isoproturon
1139 SCANNUMBER: 2221
1140 RETENTIONTIME: 4.953308
1141 PRECURSORMZ: 207.1494
1142 PRECURSORTYPE: [M+H]+
1143 IONMODE: Positive
1144 SPECTRUMTYPE: Centroid
1145 FORMULA: C12H18N2O
1146 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1147 INCHI:
1148 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
1149 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1150 COLLISIONENERGY:
1151 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1152 INSTRUMENTTYPE: LC-ESI-Orbitrap
1153 IONIZATION: ESI+
1154 LICENSE: CC BY-NC
1155 COMMENT:
1156 Num Peaks: 27
1157 91.05442 804905 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1158 92.04957 254047 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1159 93.0575 33128 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1160 93.07003 116103 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
1161 94.06519 63492
1162 95.04929 164116 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1163 103.05439 51947 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
1164 104.0621 43995 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
1165 105.04477 78368 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1166 105.06991 101627 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
1167 106.06517 86652 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1168 107.08415 19657
1169 107.08563 575392 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
1170 108.08108 26529 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
1171 109.0651 34575 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
1172 115.05431 109513 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1173 117.06998 312366 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1174 118.06519 123299 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
1175 119.0606 36796 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1176 119.07315 606574 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
1177 120.04464 242145 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1178 132.08089 72884 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
1179 134.0966 1730390 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
1180 137.09615 58215 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
1181 147.0919 129941 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
1182 162.09142 42617 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
1183 165.10242 74899 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
1184
1185 NAME: Linuron
1186 SCANNUMBER: 3991
1187 RETENTIONTIME: 6.428301
1188 PRECURSORMZ: 249.0202
1189 PRECURSORTYPE: [M+H]+
1190 IONMODE: Positive
1191 SPECTRUMTYPE: Centroid
1192 FORMULA: C9H10N2O2Cl2
1193 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
1194 INCHI:
1195 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1196 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1197 COLLISIONENERGY:
1198 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1199 INSTRUMENTTYPE: LC-ESI-Orbitrap
1200 IONIZATION: ESI+
1201 LICENSE: CC BY-NC
1202 COMMENT:
1203 Num Peaks: 17
1204 123.99524 160993 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
1205 125.00295 934482 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
1206 126.01085 53171 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
1207 127.0187 34132 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1208 132.96072 2098030 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
1209 133.96875 42332
1210 142.00574 58394 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
1211 153.02165 907640 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
1212 154.02942 31975
1213 159.97182 1453641 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
1214 160.97951 1564652 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
1215 165.02161 76894 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
1216 167.0009 34764 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
1217 173.98759 32777 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
1218 181.0168 457538 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
1219 182.02429 570846
1220 216.99352 182540 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
1221
1222 NAME: Metobromuron
1223 SCANNUMBER: 2948
1224 RETENTIONTIME: 5.555997
1225 PRECURSORMZ: 259.0081
1226 PRECURSORTYPE: [M+H]+
1227 IONMODE: Positive
1228 SPECTRUMTYPE: Centroid
1229 FORMULA: C9H11N2O2Br
1230 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
1231 INCHI:
1232 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
1233 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1234 COLLISIONENERGY:
1235 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1236 INSTRUMENTTYPE: LC-ESI-Orbitrap
1237 IONIZATION: ESI+
1238 LICENSE: CC BY-NC
1239 COMMENT:
1240 Num Peaks: 15
1241 90.03403 60649 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
1242 91.04183 2389714 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
1243 92.04957 214805 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1244 93.0575 47461 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1245 110.06014 105724 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
1246 119.0606 1438162 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1247 120.06829 52547
1248 131.06062 84354 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
1249 142.94916 1281698 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
1250 147.05553 745419 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
1251 148.06332 717928
1252 169.95995 3654354 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
1253 170.96819 2866842
1254 183.97557 70285 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
1255 226.98169 352678 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
1256
1257 NAME: Monolinuron
1258 SCANNUMBER: 2345
1259 RETENTIONTIME: 5.086284
1260 PRECURSORMZ: 215.0587
1261 PRECURSORTYPE: [M+H]+
1262 IONMODE: Positive
1263 SPECTRUMTYPE: Centroid
1264 FORMULA: C9H11N2O2Cl
1265 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
1266 INCHI:
1267 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
1268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1269 COLLISIONENERGY:
1270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1271 INSTRUMENTTYPE: LC-ESI-Orbitrap
1272 IONIZATION: ESI+
1273 LICENSE: CC BY-NC
1274 COMMENT:
1275 Num Peaks: 16
1276 90.03403 245033 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
1277 91.04183 266487 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
1278 92.0498 149734 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1279 93.0575 65470 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1280 98.99973 5081895 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1281 100.00744 171810
1282 119.0606 1725493 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1283 120.06829 76212
1284 126.01085 4292995 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
1285 127.01831 4179362 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1286 131.06062 91755 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
1287 140.02657 95768 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
1288 141.02174 52283 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
1289 147.05553 873918 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
1290 148.06332 1071865
1291 183.03224 448058 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
1292
1293 NAME: Fenoxycarb
1294 SCANNUMBER: 6056
1295 RETENTIONTIME: 7.007411
1296 PRECURSORMZ: 302.1392
1297 PRECURSORTYPE: [M+H]+
1298 IONMODE: Positive
1299 SPECTRUMTYPE: Centroid
1300 FORMULA: C17H19NO4
1301 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
1302 INCHI:
1303 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1304 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1305 COLLISIONENERGY:
1306 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1307 INSTRUMENTTYPE: LC-ESI-Orbitrap
1308 IONIZATION: ESI+
1309 LICENSE: CC BY-NC
1310 COMMENT:
1311 Num Peaks: 4
1312 88.03963 3398675 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
1313 116.07085 7870537 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
1314 256.09756 3714539 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
1315 302.13986 4154405 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
1316
1317 NAME: Fenuron
1318 SCANNUMBER: 1173
1319 RETENTIONTIME: 2.603287
1320 PRECURSORMZ: 165.1026
1321 PRECURSORTYPE: [M+H]+
1322 IONMODE: Positive
1323 SPECTRUMTYPE: Centroid
1324 FORMULA: C9H12N2O
1325 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1326 INCHI:
1327 SMILES: CN(C(=Nc1ccccc1)O)C
1328 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1329 COLLISIONENERGY:
1330 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1331 INSTRUMENTTYPE: LC-ESI-Orbitrap
1332 IONIZATION: ESI+
1333 LICENSE: CC BY-NC
1334 COMMENT:
1335 Num Peaks: 8
1336 90.94795 13666
1337 92.04957 465012 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1338 93.0575 10288 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1339 95.0478 10698
1340 95.04929 620773 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1341 104.96333 7099
1342 105.04477 391134 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1343 120.04464 89335 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1344
1345 NAME: Isoprocarb
1346 SCANNUMBER: 2001
1347 RETENTIONTIME: 4.552796
1348 PRECURSORMZ: 194.1181
1349 PRECURSORTYPE: [M+H]+
1350 IONMODE: Positive
1351 SPECTRUMTYPE: Centroid
1352 FORMULA: C11H15NO2
1353 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
1354 INCHI:
1355 SMILES: CN=C(Oc1ccccc1C(C)C)O
1356 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1357 COLLISIONENERGY:
1358 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1359 INSTRUMENTTYPE: LC-ESI-Orbitrap
1360 IONIZATION: ESI+
1361 LICENSE: CC BY-NC
1362 COMMENT:
1363 Num Peaks: 4
1364 95.04929 1741248 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
1365 137.09615 1255669 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
1366 152.07103 658146 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
1367 194.11743 393850 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
1368
1369 NAME: Pyraclostrobin
1370 SCANNUMBER: 8910
1371 RETENTIONTIME: 7.421628
1372 PRECURSORMZ: 388.107
1373 PRECURSORTYPE: [M+H]+
1374 IONMODE: Positive
1375 SPECTRUMTYPE: Centroid
1376 FORMULA: C19H18N3O4Cl
1377 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
1378 INCHI:
1379 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1380 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1381 COLLISIONENERGY:
1382 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1383 INSTRUMENTTYPE: LC-ESI-Orbitrap
1384 IONIZATION: ESI+
1385 LICENSE: CC BY-NC
1386 COMMENT:
1387 Num Peaks: 11
1388 162.0554 983545 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
1389 163.06332 1950324 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
1390 164.07108 4818863 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
1391 194.08186 23217608 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
1392 296.05423 282175
1393 296.05969 5986147 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
1394 324.05402 1024635 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
1395 356.07611 701579
1396 356.08151 2958382 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
1397 357.08807 317478
1398 388.10776 6476718 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
1399
1400 NAME: Siduron_1
1401 SCANNUMBER: 3358
1402 RETENTIONTIME: 5.922128
1403 PRECURSORMZ: 233.1652
1404 PRECURSORTYPE: [M+H]+
1405 IONMODE: Positive
1406 SPECTRUMTYPE: Centroid
1407 FORMULA: C14H20N2O
1408 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1409 INCHI:
1410 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1411 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1412 COLLISIONENERGY:
1413 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1414 INSTRUMENTTYPE: LC-ESI-Orbitrap
1415 IONIZATION: ESI+
1416 LICENSE: CC BY-NC
1417 COMMENT:
1418 Num Peaks: 8
1419 92.0498 933541 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1420 93.0575 170423 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1421 94.06544 14211722 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
1422 95.04929 2073643 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1423 97.10134 599721 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
1424 105.04506 1075144 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1425 120.04464 1602718 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1426 137.07117 1760320 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
1427
1428 NAME: Siduron_2
1429 SCANNUMBER: 3451
1430 RETENTIONTIME: 6.048454
1431 PRECURSORMZ: 233.1654
1432 PRECURSORTYPE: [M+H]+
1433 IONMODE: Positive
1434 SPECTRUMTYPE: Centroid
1435 FORMULA: C14H20N2O
1436 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1437 INCHI:
1438 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1439 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1440 COLLISIONENERGY:
1441 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1442 INSTRUMENTTYPE: LC-ESI-Orbitrap
1443 IONIZATION: ESI+
1444 LICENSE: CC BY-NC
1445 COMMENT:
1446 Num Peaks: 8
1447 92.04957 227079 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1448 93.0575 48287 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1449 94.06519 3308508
1450 95.04929 491391 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1451 97.10134 147324 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
1452 105.04477 331107 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1453 120.04464 414038 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1454 137.07117 494688 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
1455
1456 NAME: Thiobencarb
1457 SCANNUMBER: 6489
1458 RETENTIONTIME: 7.094566
1459 PRECURSORMZ: 258.0717
1460 PRECURSORTYPE: [M+H]+
1461 IONMODE: Positive
1462 SPECTRUMTYPE: Centroid
1463 FORMULA: C12H16NOClS
1464 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
1465 INCHI:
1466 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
1467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1468 COLLISIONENERGY:
1469 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1470 INSTRUMENTTYPE: LC-ESI-Orbitrap
1471 IONIZATION: ESI+
1472 LICENSE: CC BY-NC
1473 COMMENT:
1474 Num Peaks: 3
1475 89.03883 1114558 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
1476 98.99973 585236 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1477 125.01533 28327212 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
1478
1479 NAME: Triflumuron
1480 SCANNUMBER: 5946
1481 RETENTIONTIME: 6.978649
1482 PRECURSORMZ: 359.0412
1483 PRECURSORTYPE: [M+H]+
1484 IONMODE: Positive
1485 SPECTRUMTYPE: Centroid
1486 FORMULA: C15H10N2O3ClF3
1487 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
1488 INCHI:
1489 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1491 COLLISIONENERGY:
1492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1493 INSTRUMENTTYPE: LC-ESI-Orbitrap
1494 IONIZATION: ESI+
1495 LICENSE: CC BY-NC
1496 COMMENT:
1497 Num Peaks: 7
1498 113.01541 658622 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
1499 129.01042 138249 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
1500 138.011 140957 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
1501 138.99484 9851099 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
1502 139.00452 474854
1503 156.02116 3353307 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
1504 178.04784 200379 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
1505
1506 NAME: Propham
1507 SCANNUMBER: 3629
1508 RETENTIONTIME: 6.134321
1509 PRECURSORMZ: 180.1022
1510 PRECURSORTYPE: [M+H]+
1511 IONMODE: Positive
1512 SPECTRUMTYPE: Centroid
1513 FORMULA: C10H13NO2
1514 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
1515 INCHI:
1516 SMILES: CC(OC(=Nc1ccccc1)O)C
1517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1518 COLLISIONENERGY:
1519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1520 INSTRUMENTTYPE: LC-ESI-Orbitrap
1521 IONIZATION: ESI+
1522 LICENSE: CC BY-NC
1523 COMMENT:
1524 Num Peaks: 13
1525 91.05442 8291 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1526 93.0575 2806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1527 95.04929 8647 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1528 96.04461 67785 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
1529 97.02845 206258
1530 105.0335 4841
1531 105.04477 6538
1532 106.02882 185730 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
1533 109.02843 2611 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
1534 117.0574 2236 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
1535 124.03935 187312 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
1536 134.0237 14609 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
1537 152.0343 3135
1538
1539 NAME: Propoxur
1540 SCANNUMBER: 1562
1541 RETENTIONTIME: 3.894733
1542 PRECURSORMZ: 210.1129
1543 PRECURSORTYPE: [M+H]+
1544 IONMODE: Positive
1545 SPECTRUMTYPE: Centroid
1546 FORMULA: C11H15NO3
1547 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
1548 INCHI:
1549 SMILES: CN=C(Oc1ccccc1OC(C)C)O
1550 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1551 COLLISIONENERGY:
1552 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1553 INSTRUMENTTYPE: LC-ESI-Orbitrap
1554 IONIZATION: ESI+
1555 LICENSE: CC BY-NC
1556 COMMENT:
1557 Num Peaks: 6
1558 93.03366 11976 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
1559 111.04436 1112660 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
1560 153.09126 254920 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
1561 168.06589 785437 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
1562 199.97662 26875
1563 210.11256 38244 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
1564
1565 NAME: Neburon
1566 SCANNUMBER: 4942
1567 RETENTIONTIME: 6.834164
1568 PRECURSORMZ: 275.0721
1569 PRECURSORTYPE: [M+H]+
1570 IONMODE: Positive
1571 SPECTRUMTYPE: Centroid
1572 FORMULA: C12H16N2OCl2
1573 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
1574 INCHI:
1575 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1576 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1577 COLLISIONENERGY:
1578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1579 INSTRUMENTTYPE: LC-ESI-Orbitrap
1580 IONIZATION: ESI+
1581 LICENSE: CC BY-NC
1582 COMMENT:
1583 Num Peaks: 12
1584 88.11217 614563
1585 114.09161 31817 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
1586 123.99487 30163 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
1587 125.00258 66386 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
1588 127.01831 315476 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1589 132.96072 198326 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
1590 152.99777 149347
1591 159.97182 1502459 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
1592 161.98734 127589 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
1593 172.9666 45053 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
1594 173.50816 20256
1595 187.96652 106090 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
1596
1597 NAME: Pirimicarb
1598 SCANNUMBER: 1410
1599 RETENTIONTIME: 2.886323
1600 PRECURSORMZ: 239.1508
1601 PRECURSORTYPE: [M+H]+
1602 IONMODE: Positive
1603 SPECTRUMTYPE: Centroid
1604 FORMULA: C11H18N4O2
1605 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
1606 INCHI:
1607 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1608 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1609 COLLISIONENERGY:
1610 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1611 INSTRUMENTTYPE: LC-ESI-Orbitrap
1612 IONIZATION: ESI+
1613 LICENSE: CC BY-NC
1614 COMMENT:
1615 Num Peaks: 16
1616 85.07622 1062158 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
1617 94.05271 17085
1618 109.07641 1234692 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
1619 123.0557 18419 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
1620 124.06345 155955
1621 137.07117 726268 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
1622 138.0789 659866
1623 139.08681 37108 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
1624 150.10287 446134 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
1625 152.08211 433568 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
1626 166.09756 38582 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
1627 167.10577 250650
1628 168.11327 14402 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
1629 180.11363 53047 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
1630 182.12914 1046026 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
1631 195.16029 68565 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
1632
1633 NAME: Promecarb
1634 SCANNUMBER: 3089
1635 RETENTIONTIME: 5.65392
1636 PRECURSORMZ: 208.1339
1637 PRECURSORTYPE: [M+H]+
1638 IONMODE: Positive
1639 SPECTRUMTYPE: Centroid
1640 FORMULA: C12H17NO2
1641 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
1642 INCHI:
1643 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
1644 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1645 COLLISIONENERGY:
1646 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1647 INSTRUMENTTYPE: LC-ESI-Orbitrap
1648 IONIZATION: ESI+
1649 LICENSE: CC BY-NC
1650 COMMENT:
1651 Num Peaks: 3
1652 109.0651 1911986 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
1653 151.1118 3833728 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
1654 208.13309 173991 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
1655
1656 NAME: Ametryn
1657 SCANNUMBER: 2984
1658 RETENTIONTIME: 4.38309
1659 PRECURSORMZ: 228.1282
1660 PRECURSORTYPE: [M+H]+
1661 IONMODE: Positive
1662 SPECTRUMTYPE: Centroid
1663 FORMULA: C9H17N5S
1664 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
1665 INCHI:
1666 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1668 COLLISIONENERGY:
1669 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1670 INSTRUMENTTYPE: LC-ESI-Orbitrap
1671 IONIZATION: ESI+
1672 LICENSE: CC BY-NC
1673 COMMENT:
1674 Num Peaks: 15
1675 85.05116 494786 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
1676 91.03273 2410460 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
1677 96.05421 57071
1678 96.05572 4102907 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
1679 102.03746 125646 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
1680 110.04619 527391 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
1681 113.08218 433234 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
1682 116.0279 3479269 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
1683 138.07761 1659836 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
1684 140.09331 43027 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
1685 144.05919 1428619 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
1686 158.04967 1355067 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
1687 184.06534 61690 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
1688 186.08095 4152044 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
1689 228.12772 94575 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
1690
1691 NAME: Azoxystrobin
1692 SCANNUMBER: 7002
1693 RETENTIONTIME: 6.9269
1694 PRECURSORMZ: 404.1249
1695 PRECURSORTYPE: [M+H]+
1696 IONMODE: Positive
1697 SPECTRUMTYPE: Centroid
1698 FORMULA: C22H17N3O5
1699 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
1700 INCHI:
1701 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1702 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1703 COLLISIONENERGY:
1704 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1705 INSTRUMENTTYPE: LC-ESI-Orbitrap
1706 IONIZATION: ESI+
1707 LICENSE: CC BY-NC
1708 COMMENT:
1709 Num Peaks: 46
1710 120.04499 298934 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
1711 129.04543 475852 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
1712 130.0406 263606 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
1713 133.05293 386291 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
1714 134.06076 1413032 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
1715 141.04556 164042 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
1716 143.06114 793237 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
1717 145.02927 438571 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
1718 145.0527 469026 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
1719 155.06116 174099 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
1720 156.04523 1265874 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
1721 169.04019 657911 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
1722 170.04799 171763
1723 171.03239 360415
1724 171.05582 571918 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
1725 172.03992 1796369 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
1726 173.04782 282353
1727 177.05542 349400 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
1728 182.04868 292236
1729 182.0724 305597 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
1730 183.05617 4029271 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
1731 199.05089 723420 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
1732 200.03506 1025293 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
1733 201.04263 1807636
1734 201.06636 510108 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
1735 210.04311 1974682
1736 210.0668 342264 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
1737 211.05078 355209 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
1738 216.06657 1168439 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
1739 246.07988 182890
1740 272.0834 1282380 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
1741 273.06769 795436 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
1742 273.0907 1168355 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
1743 274.07443 221912
1744 275.08304 260482 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
1745 287.08322 453884 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
1746 288.06744 172169 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
1747 300.07855 1244681 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
1748 301.08551 3241347 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
1749 312.07855 219216 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
1750 315.10245 205186 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
1751 316.10916 292099 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
1752 328.07382 3766201 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
1753 329.08087 15964814 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
1754 344.10461 2718360 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
1755 372.10004 167044 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
1756
1757 NAME: Benalaxyl
1758 SCANNUMBER: 7850
1759 RETENTIONTIME: 7.079875
1760 PRECURSORMZ: 326.1756
1761 PRECURSORTYPE: [M+H]+
1762 IONMODE: Positive
1763 SPECTRUMTYPE: Centroid
1764 FORMULA: C20H23NO3
1765 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
1766 INCHI:
1767 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1768 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1769 COLLISIONENERGY:
1770 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1771 INSTRUMENTTYPE: LC-ESI-Orbitrap
1772 IONIZATION: ESI+
1773 LICENSE: CC BY-NC
1774 COMMENT:
1775 Num Peaks: 8
1776 91.05441 11560916 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
1777 105.0702 367839 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
1778 106.06546 647312 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1779 120.081 385637 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
1780 121.08883 11501126 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
1781 122.09673 517871 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
1782 133.08878 546024 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
1783 148.11217 23207426 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
1784
1785 NAME: Boscalid
1786 SCANNUMBER: 6328
1787 RETENTIONTIME: 6.811709
1788 PRECURSORMZ: 343.0408
1789 PRECURSORTYPE: [M+H]+
1790 IONMODE: Positive
1791 SPECTRUMTYPE: Centroid
1792 FORMULA: C18H12N2OCl2
1793 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
1794 INCHI:
1795 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1796 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1797 COLLISIONENERGY:
1798 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1799 INSTRUMENTTYPE: LC-ESI-Orbitrap
1800 IONIZATION: ESI+
1801 LICENSE: CC BY-NC
1802 COMMENT:
1803 Num Peaks: 27
1804 96.04461 588528 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
1805 111.99506 131288 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
1806 112.03961 562594
1807 114.01087 183518 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
1808 130.00558 256565 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
1809 139.99011 1220289 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
1810 152.06248 66998
1811 216.08105 60699 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
1812 227.07349 93814
1813 228.08148 96430 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
1814 229.08876 93365
1815 230.03716 77307 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
1816 238.04195 58994 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
1817 242.08464 181011
1818 243.09259 680474 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
1819 244.09969 317520
1820 253.07672 424600 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
1821 254.08458 657164
1822 264.05807 118437 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
1823 270.07944 187992
1824 271.08762 5868577 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
1825 272.09424 5476461
1826 279.0686 68522 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
1827 289.05276 1245064 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
1828 305.04871 107573 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
1829 306.05643 72921
1830 307.06335 2958245 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
1831
1832 NAME: Carbetamide
1833 SCANNUMBER: 2756
1834 RETENTIONTIME: 3.923062
1835 PRECURSORMZ: 237.1238
1836 PRECURSORTYPE: [M+H]+
1837 IONMODE: Positive
1838 SPECTRUMTYPE: Centroid
1839 FORMULA: C12H16N2O3
1840 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
1841 INCHI:
1842 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
1843 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1844 COLLISIONENERGY:
1845 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1846 INSTRUMENTTYPE: LC-ESI-Orbitrap
1847 IONIZATION: ESI+
1848 LICENSE: CC BY-NC
1849 COMMENT:
1850 Num Peaks: 12
1851 85.07622 86855 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
1852 100.07591 86451 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
1853 118.08654 1614784 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
1854 120.04464 757563 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1855 126.01047 99599
1856 138.05496 54640 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
1857 144.06567 88684 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
1858 164.0705 45687 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
1859 192.0659 2143350 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
1860 237.07993 102575
1861 237.09068 314588
1862 237.12401 187935 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
1863
1864 NAME: Carfentrazone ethyl
1865 SCANNUMBER: 6914
1866 RETENTIONTIME: 6.898515
1867 PRECURSORMZ: 412.045
1868 PRECURSORTYPE: [M+H]+
1869 IONMODE: Positive
1870 SPECTRUMTYPE: Centroid
1871 FORMULA: C15H14N3O3Cl2F3
1872 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
1873 INCHI:
1874 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
1875 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1876 COLLISIONENERGY:
1877 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1878 INSTRUMENTTYPE: LC-ESI-Orbitrap
1879 IONIZATION: ESI+
1880 LICENSE: CC BY-NC
1881 COMMENT:
1882 Num Peaks: 75
1883 87.03558 102938 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
1884 92.03108 108928 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
1885 140.99028 93612 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
1886 168.00159 290200 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
1887 168.98535 256214 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
1888 169.00954 280404 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
1889 169.99326 139258 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
1890 176.0387 59605 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
1891 176.96758 2472383 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
1892 183.0123 267100 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
1893 183.99632 81664 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
1894 186.01216 91455 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
1895 194.98845 136592 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
1896 195.99637 326492 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
1897 197.00471 52605 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
1898 201.9623 154634 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
1899 203.97847 447264 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
1900 204.96245 1832179 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
1901 206.02895 92544 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
1902 207.03662 171674 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
1903 209.02803 384802 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
1904 209.99982 113563 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
1905 211.00719 472507 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
1906 212.01517 66934 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
1907 213.00288 312895 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
1908 214.01096 51013 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
1909 215.02534 55407 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
1910 220.9915 95557 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
1911 221.97609 58129 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
1912 222.00006 181469 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
1913 223.00748 74723 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
1914 223.9912 1241221 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
1915 226.03568 99992 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
1916 227.98999 56867 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
1917 228.9734 154659 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
1918 228.99759 849754 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
1919 229.9576 291454 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
1920 230.96507 364210 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
1921 231.97353 309882 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
1922 232.98094 634253 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
1923 233.00957 190835 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
1924 233.99303 64478 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
1925 236.01566 50291 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
1926 239.00291 79639 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
1927 240.99757 4112806 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
1928 242.00581 1279056 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
1929 246.98367 100821 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
1930 248.98016 83634 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
1931 248.9865 48588 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
1932 249.9944 112801 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
1933 251.02658 84213 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
1934 252.03403 720952 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
1935 256.96869 464576 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
1936 257.95212 120792 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
1937 258.96021 600062 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
1938 261.00433 486923 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
1939 268.00449 56951 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
1940 268.99277 70677 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
1941 270.00082 107703 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
1942 270.98462 439596 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
1943 274.97897 367619 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
1944 276.97476 4577284 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
1945 280.02945 127558 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
1946 282.0246 396042 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
1947 284.96323 117220 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
1948 288.01102 1894072 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
1949 290.03122 319337 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
1950 298.97946 85527 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
1951 302.03137 2921622 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
1952 303.0383 181158 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
1953 316.00662 372285 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
1954 318.00153 484008 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
1955 320.04153 58056 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
1956 338.00775 410316 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
1957 345.99677 2618042 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
1958
1959 NAME: Chlorantraniliprole
1960 SCANNUMBER: 5260
1961 RETENTIONTIME: 6.589343
1962 PRECURSORMZ: 481.9785
1963 PRECURSORTYPE: [M+H]+
1964 IONMODE: Positive
1965 SPECTRUMTYPE: Centroid
1966 FORMULA: C18H14N5O2BrCl2
1967 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
1968 INCHI:
1969 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
1970 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1971 COLLISIONENERGY:
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1973 INSTRUMENTTYPE: LC-ESI-Orbitrap
1974 IONIZATION: ESI+
1975 LICENSE: CC BY-NC
1976 COMMENT:
1977 Num Peaks: 4
1978 283.92297 5735542 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
1979 450.93774 4907420 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
1980 463.96796 71876 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
1981 481.97949 1501231 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
1982
1983 NAME: Clofentezine
1984 SCANNUMBER: 9818
1985 RETENTIONTIME: 7.397017
1986 PRECURSORMZ: 303.0207
1987 PRECURSORTYPE: [M+H]+
1988 IONMODE: Positive
1989 SPECTRUMTYPE: Centroid
1990 FORMULA: C14H8N4Cl2
1991 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
1992 INCHI:
1993 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
1994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1995 COLLISIONENERGY:
1996 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1997 INSTRUMENTTYPE: LC-ESI-Orbitrap
1998 IONIZATION: ESI+
1999 LICENSE: CC BY-NC
2000 COMMENT:
2001 Num Peaks: 5
2002 92.0498 44376 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
2003 102.03414 382179 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
2004 120.04463 495630
2005 130.04021 2783936 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
2006 138.01057 2494447 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
2007
2008 NAME: Cyprodinil
2009 SCANNUMBER: 5584
2010 RETENTIONTIME: 6.669806
2011 PRECURSORMZ: 226.1346
2012 PRECURSORTYPE: [M+H]+
2013 IONMODE: Positive
2014 SPECTRUMTYPE: Centroid
2015 FORMULA: C14H15N3
2016 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
2017 INCHI:
2018 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
2019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2020 COLLISIONENERGY:
2021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2022 INSTRUMENTTYPE: LC-ESI-Orbitrap
2023 IONIZATION: ESI+
2024 LICENSE: CC BY-NC
2025 COMMENT:
2026 Num Peaks: 68
2027 89.03882 250501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2028 91.05441 2917894 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
2029 92.0498 1832571 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2030 92.06236 327913 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
2031 93.0575 7935048 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2032 94.06544 551055 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
2033 95.04928 1106686
2034 104.04984 578815 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
2035 105.04505 751939 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
2036 106.06546 3348979 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
2037 107.07314 366893 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
2038 108.06842 996581
2039 108.08108 5293585 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
2040 109.0761 435067 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
2041 110.06014 373109
2042 115.0543 340655 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2043 116.0497 1136768 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
2044 117.0574 936588 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
2045 118.05279 3491518 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
2046 118.06519 1243941 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
2047 119.06059 3591314 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
2048 123.09197 364628 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
2049 124.07606 563904
2050 130.06528 192669 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2051 131.06062 1377516 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
2052 132.06825 1932161
2053 133.07642 3211678 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
2054 134.06033 753709
2055 142.06525 584454 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
2056 143.06068 1778669 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
2057 143.07307 279220 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
2058 144.05594 191195 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
2059 144.08099 2104332 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
2060 145.07616 882365 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
2061 149.07127 251299
2062 156.06825 169085 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
2063 157.0762 329957 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
2064 158.0838 181590 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
2065 159.09198 963940 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
2066 165.06998 303199 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
2067 167.06058 287846 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
2068 167.07332 1087973
2069 168.06824 523675 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
2070 168.08109 896186 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
2071 169.07619 575896 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
2072 170.0843 204211
2073 171.09184 238779 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
2074 181.07629 410526 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
2075 182.08427 540213 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
2076 182.09682 243307 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
2077 183.07944 619682
2078 183.09206 583441 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
2079 184.08746 1461784 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
2080 185.10789 904319 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
2081 191.07323 180652
2082 193.07642 1237200 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
2083 194.08405 2240403
2084 196.08698 270421 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
2085 197.09528 430359
2086 198.10313 664506 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
2087 199.11044 212040
2088 207.0918 1191559 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
2089 208.10004 666594
2090 209.10754 1644491 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
2091 210.10275 4134248 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
2092 211.11086 699261
2093 224.1181 912227 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
2094 226.13422 16374867 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
2095
2096 NAME: Cyromazine_1
2097 SCANNUMBER: 614
2098 RETENTIONTIME: 0.7250975
2099 PRECURSORMZ: 167.1043
2100 PRECURSORTYPE: [M+H]+
2101 IONMODE: Positive
2102 SPECTRUMTYPE: Centroid
2103 FORMULA: C6H10N6
2104 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2105 INCHI:
2106 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2107 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2108 COLLISIONENERGY:
2109 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2110 INSTRUMENTTYPE: LC-ESI-Orbitrap
2111 IONIZATION: ESI+
2112 LICENSE: CC BY-NC
2113 COMMENT:
2114 Num Peaks: 9
2115 85.05116 569181 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
2116 108.05576 364390 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
2117 110.0462 49797 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
2118 125.08251 178192 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
2119 127.07288 24861 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
2120 139.07271 33973 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
2121 150.0777 7345 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
2122 151.07292 35146 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
2123 167.10403 54669 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
2124
2125 NAME: Cyromazine_2
2126 SCANNUMBER: 946
2127 RETENTIONTIME: 1.057777
2128 PRECURSORMZ: 167.1043
2129 PRECURSORTYPE: [M+H]+
2130 IONMODE: Positive
2131 SPECTRUMTYPE: Centroid
2132 FORMULA: C6H10N6
2133 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2134 INCHI:
2135 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2136 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2137 COLLISIONENERGY:
2138 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2139 INSTRUMENTTYPE: LC-ESI-Orbitrap
2140 IONIZATION: ESI+
2141 LICENSE: CC BY-NC
2142 COMMENT:
2143 Num Peaks: 12
2144 85.05095 323769
2145 100.08693 5287
2146 108.05576 223896 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
2147 110.0462 30873 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
2148 112.06189 4105 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
2149 125.08213 95867 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
2150 127.07288 11228 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
2151 139.07271 22781 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
2152 150.0777 3986 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
2153 151.07292 16833 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
2154 155.01868 3272
2155 167.10403 33800 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
2156
2157 NAME: Dimoxystrobin
2158 SCANNUMBER: 7508
2159 RETENTIONTIME: 7.042906
2160 PRECURSORMZ: 327.1716
2161 PRECURSORTYPE: [M+H]+
2162 IONMODE: Positive
2163 SPECTRUMTYPE: Centroid
2164 FORMULA: C19H22N2O3
2165 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
2166 INCHI:
2167 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
2168 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2169 COLLISIONENERGY:
2170 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2171 INSTRUMENTTYPE: LC-ESI-Orbitrap
2172 IONIZATION: ESI+
2173 LICENSE: CC BY-NC
2174 COMMENT:
2175 Num Peaks: 25
2176 89.03882 267042 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
2177 91.05465 1177860 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2178 92.05786 587003
2179 106.06546 63219 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2180 116.0497 4287725 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
2181 117.0574 207058 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
2182 118.06553 62777 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
2183 121.06523 72575 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
2184 121.08883 992075 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
2185 122.09238 613096
2186 134.06033 559976 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
2187 135.08092 79495 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
2188 148.07639 58182 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
2189 148.11266 1671042 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
2190 149.10986 53924
2191 149.11572 1649040
2192 178.0778 129475 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
2193 180.08119 207313 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
2194 193.10162 104706 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
2195 194.09711 110382 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
2196 195.10469 223024 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
2197 221.09647 105352 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
2198 222.09152 46935 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
2199 222.10396 66419
2200 223.09956 719508
2201
2202 NAME: Fenazaquin
2203 SCANNUMBER: 11226
2204 RETENTIONTIME: 7.977267
2205 PRECURSORMZ: 307.1813
2206 PRECURSORTYPE: [M+H]+
2207 IONMODE: Positive
2208 SPECTRUMTYPE: Centroid
2209 FORMULA: C20H22N2O
2210 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
2211 INCHI:
2212 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2214 COLLISIONENERGY:
2215 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2216 INSTRUMENTTYPE: LC-ESI-Orbitrap
2217 IONIZATION: ESI+
2218 LICENSE: CC BY-NC
2219 COMMENT:
2220 Num Peaks: 14
2221 91.05441 199112 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2222 103.05439 73599 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
2223 104.04984 64148 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
2224 105.0702 917430 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
2225 117.06997 181158 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
2226 119.0857 712865 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
2227 121.10135 76811 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
2228 130.02905 143777 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
2229 131.08598 2116571 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
2230 133.10155 485868 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
2231 145.10149 85536 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
2232 146.10915 4833104 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
2233 147.05551 4215618 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
2234 161.13255 3701806 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
2235
2236 NAME: Fenhexamid
2237 SCANNUMBER: 5614
2238 RETENTIONTIME: 6.679342
2239 PRECURSORMZ: 302.0717
2240 PRECURSORTYPE: [M+H]+
2241 IONMODE: Positive
2242 SPECTRUMTYPE: Centroid
2243 FORMULA: C14H17NO2Cl2
2244 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
2245 INCHI:
2246 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2247 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2248 COLLISIONENERGY:
2249 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2250 INSTRUMENTTYPE: LC-ESI-Orbitrap
2251 IONIZATION: ESI+
2252 LICENSE: CC BY-NC
2253 COMMENT:
2254 Num Peaks: 6
2255 95.01299 111399 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
2256 97.10134 4001007 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
2257 142.00574 470488 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
2258 143.0134 1124724 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
2259 177.98218 162637 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
2260 302.0708 49250 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
2261
2262 NAME: Fenpyroximate
2263 SCANNUMBER: 10879
2264 RETENTIONTIME: 7.825895
2265 PRECURSORMZ: 422.2081
2266 PRECURSORTYPE: [M+H]+
2267 IONMODE: Positive
2268 SPECTRUMTYPE: Centroid
2269 FORMULA: C24H27N3O4
2270 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
2271 INCHI:
2272 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2273 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2274 COLLISIONENERGY:
2275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2276 INSTRUMENTTYPE: LC-ESI-Orbitrap
2277 IONIZATION: ESI+
2278 LICENSE: CC BY-NC
2279 COMMENT:
2280 Num Peaks: 90
2281 91.04206 117996 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
2282 91.05465 106024 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2283 92.0498 87696 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
2284 93.05774 260654 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
2285 94.04169 108699 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
2286 95.04953 62385 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2287 95.06073 350683 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
2288 96.06861 923552 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
2289 104.04984 232471 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
2290 106.06546 218843 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2291 107.02439 77423 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
2292 107.04966 430579 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
2293 109.04004 148437 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
2294 110.0716 266167 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
2295 111.05566 267693 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
2296 112.06348 143921
2297 113.07121 165810 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
2298 117.05774 475621 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
2299 118.06553 207059 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
2300 121.0638 98676
2301 121.07632 211577 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
2302 122.07175 1015735 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
2303 123.05569 588803 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
2304 124.05084 136544 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
2305 129.05762 234973 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
2306 130.06567 646047 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
2307 131.06102 64470 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
2308 131.07352 162979 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
2309 132.04504 124496 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
2310 132.06866 204911
2311 135.04469 1656891 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
2312 136.05099 82782 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
2313 137.05911 95506
2314 138.06671 5569473 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
2315 139.0507 103856 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
2316 141.05769 86459 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
2317 142.05298 63910
2318 142.0657 196862 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
2319 143.06068 233150 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
2320 143.07355 214610 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
2321 144.0448 925002 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
2322 144.06847 64229 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
2323 144.08099 258802 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
2324 145.0527 116335 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
2325 145.06537 86828 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
2326 145.07661 796518 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
2327 146.06033 143788 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
2328 146.08401 227348 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
2329 155.04976 327910 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
2330 155.06065 279544 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
2331 156.06877 75745 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
2332 157.05295 67758
2333 157.0614 631707 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
2334 157.0762 440265 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
2335 158.06033 63862 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
2336 158.08434 1135306 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
2337 159.06828 1092296 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
2338 159.09198 191557 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
2339 160.07613 68662 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
2340 169.07677 248853 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
2341 170.06049 475510 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
2342 170.0843 65958
2343 171.05582 124587 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
2344 171.09184 186652 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
2345 172.07626 63322 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
2346 172.08717 90299 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
2347 173.07166 613565 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
2348 174.07939 186701 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
2349 174.10281 124566 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
2350 183.0555 60224 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
2351 185.0714 282332 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
2352 186.05576 83272 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
2353 186.10275 837404 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
2354 187.08711 307005 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
2355 187.11115 179545
2356 188.08208 68182 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
2357 188.09454 56664 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
2358 189.10245 172485 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
2359 197.0715 161124 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
2360 198.07919 265419
2361 199.07426 148687
2362 199.08707 368116 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
2363 200.08215 638373 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
2364 201.10309 239504 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
2365 202.09793 790032 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
2366 214.09836 4878472 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
2367 215.10576 1548726
2368 230.09335 285190 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
2369 231.10078 772223
2370 366.14682 271014 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
2371
2372 NAME: Flonicamid
2373 SCANNUMBER: 1609
2374 RETENTIONTIME: 1.603478
2375 PRECURSORMZ: 230.054
2376 PRECURSORTYPE: [M+H]+
2377 IONMODE: Positive
2378 SPECTRUMTYPE: Centroid
2379 FORMULA: C9H6N3OF3
2380 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
2381 INCHI:
2382 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
2383 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2384 COLLISIONENERGY:
2385 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2386 INSTRUMENTTYPE: LC-ESI-Orbitrap
2387 IONIZATION: ESI+
2388 LICENSE: CC BY-NC
2389 COMMENT:
2390 Num Peaks: 22
2391 98.04052 1513015 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
2392 101.01998 130358 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
2393 126.03515 270418 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
2394 128.0309 1130827 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
2395 129.03873 894240
2396 134.04785 187862
2397 135.03584 106359 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
2398 136.04333 85854
2399 140.03102 72212 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
2400 144.02579 576288 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
2401 146.02148 1739781 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
2402 147.02966 723489
2403 148.03722 5717933 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
2404 153.04604 178370 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
2405 155.04199 750642 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
2406 156.02586 62411 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
2407 164.03217 431199 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
2408 174.01654 1374723 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
2409 175.0481 152887 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
2410 176.0318 1685318 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
2411 183.0369 1014810 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
2412 203.04269 761411 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
2413
2414 NAME: Fluoxastrobin
2415 SCANNUMBER: 7721
2416 RETENTIONTIME: 7.061409
2417 PRECURSORMZ: 459.0882
2418 PRECURSORTYPE: [M+H]+
2419 IONMODE: Positive
2420 SPECTRUMTYPE: Centroid
2421 FORMULA: C21H16N4O5ClF
2422 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
2423 INCHI:
2424 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2425 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2426 COLLISIONENERGY:
2427 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2428 INSTRUMENTTYPE: LC-ESI-Orbitrap
2429 IONIZATION: ESI+
2430 LICENSE: CC BY-NC
2431 COMMENT:
2432 Num Peaks: 85
2433 90.03426 262008 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
2434 93.0339 81235 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
2435 95.04953 126363 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2436 104.04984 132927 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
2437 105.04505 96553 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
2438 106.02911 119639 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
2439 111.04436 132213 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
2440 118.05279 109270 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
2441 119.03689 143696 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
2442 120.04464 501451 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
2443 122.04026 150489 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
2444 129.01041 330269 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
2445 129.04503 292390 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
2446 130.02905 326516 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
2447 130.04021 649052 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
2448 132.04463 118853 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
2449 134.04034 93930 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
2450 138.011 2207225 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
2451 138.99483 184424 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
2452 139.00627 992155 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
2453 144.03229 102927 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
2454 145.04005 956703 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
2455 150.03526 1178492 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
2456 151.00616 106379 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
2457 154.04019 85122 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
2458 157.04028 88434 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
2459 159.036 96008 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
2460 160.02722 141264 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
2461 160.04352 103289
2462 161.03488 323066 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
2463 162.03548 140596 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
2464 162.04268 203634 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
2465 162.0554 114359 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
2466 163.00633 194952 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
2467 163.05046 168483 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
2468 164.03441 768408 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
2469 168.00159 464518 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
2470 170.03549 190735 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
2471 175.03069 390492 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
2472 176.0387 156295 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
2473 178.02998 1064297 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
2474 179.00104 397625 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
2475 183.99632 171687 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
2476 188.03847 7591765 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
2477 188.05785 92062
2478 189.04591 91704 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
2479 190.04181 129380
2480 191.02574 180590 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
2481 202.04166 121581 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
2482 205.04123 347646 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
2483 205.06093 241613 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
2484 214.00674 231209 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
2485 214.0412 97985 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
2486 216.05721 78878 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
2487 218.03612 98376 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
2488 223.00748 102872 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
2489 223.9912 115573 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
2490 225.05933 90781 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
2491 228.04449 112509 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
2492 229.02827 136264 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
2493 230.03622 724472 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
2494 240.04454 142077 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
2495 241.05283 128789 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
2496 244.05261 88750 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
2497 246.0312 274116 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
2498 251.06181 83031 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
2499 252.06947 77596 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
2500 255.03178 103007 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
2501 257.04721 91609 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
2502 266.01273 226670 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
2503 274.06223 117152 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
2504 277.06509 115503 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
2505 278.07285 221625 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
2506 279.05734 137186 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
2507 280.06467 243149 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
2508 304.0531 127719 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
2509 306.0679 3047910 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
2510 313.04251 87383 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
2511 315.03339 303129 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
2512 318.06851 266951 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
2513 331.0636 304000 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
2514 340.02972 444209 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
2515 342.04449 118004 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
2516 367.03973 216560 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
2517 383.03424 104628 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
2518
2519 NAME: Flutolanil
2520 SCANNUMBER: 3979
2521 RETENTIONTIME: 6.193638
2522 PRECURSORMZ: 324.1214
2523 PRECURSORTYPE: [M+H]+
2524 IONMODE: Positive
2525 SPECTRUMTYPE: Centroid
2526 FORMULA: C17H16NO2F3
2527 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
2528 INCHI:
2529 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2530 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2531 COLLISIONENERGY:
2532 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2533 INSTRUMENTTYPE: LC-ESI-Orbitrap
2534 IONIZATION: ESI+
2535 LICENSE: CC BY-NC
2536 COMMENT:
2537 Num Peaks: 12
2538 111.04436 4020810 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
2539 121.03985 3392917
2540 130.02905 2402830 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
2541 145.02599 877135 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
2542 166.06538 168609 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
2543 173.02094 3306207 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
2544 194.0601 203214 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
2545 214.06641 383897 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
2546 222.05511 217155 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
2547 242.05533 161728
2548 242.06139 15929322 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
2549 262.06796 878870 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
2550
2551 NAME: Furalaxyl
2552 SCANNUMBER: 3970
2553 RETENTIONTIME: 6.193638
2554 PRECURSORMZ: 302.1392
2555 PRECURSORTYPE: [M+H]+
2556 IONMODE: Positive
2557 SPECTRUMTYPE: Centroid
2558 FORMULA: C17H19NO4
2559 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2560 INCHI:
2561 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2562 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2563 COLLISIONENERGY:
2564 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2565 INSTRUMENTTYPE: LC-ESI-Orbitrap
2566 IONIZATION: ESI+
2567 LICENSE: CC BY-NC
2568 COMMENT:
2569 Num Peaks: 1
2570 95.01299 22120298 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
2571
2572 NAME: Imazalil
2573 SCANNUMBER: 2732
2574 RETENTIONTIME: 3.913752
2575 PRECURSORMZ: 297.0566
2576 PRECURSORTYPE: [M+H]+
2577 IONMODE: Positive
2578 SPECTRUMTYPE: Centroid
2579 FORMULA: C14H14N2OCl2
2580 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
2581 INCHI:
2582 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2584 COLLISIONENERGY:
2585 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2586 INSTRUMENTTYPE: LC-ESI-Orbitrap
2587 IONIZATION: ESI+
2588 LICENSE: CC BY-NC
2589 COMMENT:
2590 Num Peaks: 17
2591 102.04659 83349 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
2592 109.0761 370634 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
2593 122.99966 169161 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
2594 129.07021 173674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2595 137.01562 175055 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
2596 138.02319 151710
2597 141.0703 676682 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
2598 149.01559 103927 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
2599 150.02344 201572
2600 158.97626 8128112 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
2601 164.03893 173925
2602 172.99223 1736974 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
2603 175.03131 122074 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
2604 176.0387 901695
2605 186.97179 139839 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
2606 200.98682 142186 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
2607 255.00883 411510 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
2608
2609 NAME: Imidacloprid
2610 SCANNUMBER: 2109
2611 RETENTIONTIME: 3.079668
2612 PRECURSORMZ: 256.0602
2613 PRECURSORTYPE: [M+H]+
2614 IONMODE: Positive
2615 SPECTRUMTYPE: Centroid
2616 FORMULA: C9H10N5O2Cl
2617 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
2618 INCHI:
2619 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2621 COLLISIONENERGY:
2622 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2623 INSTRUMENTTYPE: LC-ESI-Orbitrap
2624 IONIZATION: ESI+
2625 LICENSE: CC BY-NC
2626 COMMENT:
2627 Num Peaks: 36
2628 99.05553 45726 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
2629 105.04505 49039 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
2630 106.06546 54345 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2631 107.06065 64812 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
2632 113.00283 42520 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
2633 119.04804 44604
2634 119.06059 69901 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
2635 120.05593 48869 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
2636 126.01085 269914 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
2637 127.01869 53555 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
2638 128.02625 263416 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
2639 131.06062 65155 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
2640 132.05562 39478 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
2641 133.06364 158210
2642 133.076 126641 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
2643 134.07159 138270 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
2644 141.02173 133666 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
2645 146.05891 66316
2646 146.0717 317182 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
2647 147.06651 418911 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
2648 148.08702 165957 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
2649 158.07153 211685 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
2650 159.06667 39062 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
2651 159.07906 265140
2652 166.01717 43422 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
2653 167.03738 137027 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
2654 173.08266 507123 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
2655 174.09048 481291
2656 175.09782 2784924 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
2657 180.03256 49532 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
2658 181.02791 160573 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
2659 191.09306 100802 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
2660 194.04849 73037 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
2661 208.05171 91411
2662 209.05724 1316587
2663 209.05885 3531093 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
2664
2665 NAME: Mandipropamid
2666 SCANNUMBER: 7168
2667 RETENTIONTIME: 6.964275
2668 PRECURSORMZ: 412.1314
2669 PRECURSORTYPE: [M+H]+
2670 IONMODE: Positive
2671 SPECTRUMTYPE: Centroid
2672 FORMULA: C23H22NO4Cl
2673 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
2674 INCHI:
2675 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2676 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2677 COLLISIONENERGY:
2678 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2679 INSTRUMENTTYPE: LC-ESI-Orbitrap
2680 IONIZATION: ESI+
2681 LICENSE: CC BY-NC
2682 COMMENT:
2683 Num Peaks: 5
2684 204.10207 530532 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
2685 328.11053 16472820 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
2686 356.10495 7175862 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
2687 412.04471 215694
2688 412.13226 2828841 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
2689
2690 NAME: Mepanipyrim
2691 SCANNUMBER: 7089
2692 RETENTIONTIME: 6.936112
2693 PRECURSORMZ: 224.1185
2694 PRECURSORTYPE: [M+H]+
2695 IONMODE: Positive
2696 SPECTRUMTYPE: Centroid
2697 FORMULA: C14H13N3
2698 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
2699 INCHI:
2700 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
2701 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2702 COLLISIONENERGY:
2703 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2704 INSTRUMENTTYPE: LC-ESI-Orbitrap
2705 IONIZATION: ESI+
2706 LICENSE: CC BY-NC
2707 COMMENT:
2708 Num Peaks: 102
2709 89.03882 517274 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2710 90.03403 2492239 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
2711 91.04182 279822 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
2712 91.05441 689902 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
2713 92.0498 1156467 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2714 93.0575 1581720 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2715 94.04169 907699
2716 94.06544 4247548 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
2717 95.04928 7648441
2718 96.04461 836099
2719 104.04984 9863130 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
2720 105.04505 4799141 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
2721 105.05748 280682 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
2722 106.05285 481449
2723 106.06546 21345988 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
2724 107.06065 1636304 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
2725 107.07314 792818 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
2726 115.05464 3041902 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2727 116.0497 1214108 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
2728 117.0574 623912 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
2729 118.05279 352181 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
2730 118.06553 2089902 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
2731 119.06059 6016274 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
2732 121.07632 4716914 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
2733 122.06017 546355
2734 124.07606 570495
2735 128.04958 351035 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
2736 128.06239 268794 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
2737 129.04503 342815 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
2738 129.05762 223642 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
2739 129.07021 809903 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2740 130.04021 505143 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
2741 130.05293 226615
2742 130.06528 631733 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2743 131.06062 6745162 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
2744 132.06825 1922003
2745 139.05466 759207 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
2746 139.08679 888214
2747 140.0497 2660486 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
2748 141.05769 432867 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
2749 142.06525 4535240 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
2750 143.06068 6551342 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
2751 143.07307 827696 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
2752 146.06033 239932
2753 146.0717 582762 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
2754 147.07945 1981982
2755 149.07127 472905
2756 152.06248 907036
2757 153.06992 747588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
2758 154.06532 634466 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
2759 155.06065 477098 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
2760 156.06825 343240 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
2761 156.08081 938982 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
2762 157.0762 689823 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
2763 157.08888 215289
2764 158.08434 241364 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
2765 159.09198 967686 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
2766 160.07613 1334605
2767 165.05745 274138
2768 166.06538 1659086 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
2769 167.06058 783829 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
2770 167.07332 1978108
2771 168.06824 5290008 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
2772 168.08109 220063 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
2773 169.06438 286507
2774 169.07619 592750 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
2775 170.0968 225887 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
2776 178.06569 490619 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
2777 179.06082 272597 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
2778 179.07304 1573880
2779 180.08119 4503916 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
2780 181.07629 4276790 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
2781 181.08871 558180
2782 182.08427 8178091 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
2783 182.09682 299282 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
2784 183.07944 1118528
2785 183.09206 3652070 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
2786 184.08746 3084619 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
2787 184.09952 366883 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
2788 185.0714 378043
2789 190.06572 671329 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
2790 191.06046 256444 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
2791 191.07323 287427
2792 192.06876 5238670
2793 193.07642 340761 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
2794 194.0717 335171 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
2795 194.08405 455850
2796 195.09225 1664615 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
2797 196.0995 1003846
2798 197.09528 319437
2799 197.10789 734438 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
2800 205.07669 7605397 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
2801 206.08452 12079029
2802 207.0798 627312
2803 207.0918 5892684 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
2804 208.08714 6327165 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
2805 208.09923 895713
2806 209.09537 7619410
2807 221.09558 532629
2808 222.10307 5281894 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
2809 223.11121 2054946
2810 224.119 13923746 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
2811
2812 NAME: Dinotefuran
2813 SCANNUMBER: 1471
2814 RETENTIONTIME: 1.502809
2815 PRECURSORMZ: 203.1141
2816 PRECURSORTYPE: [M+H]+
2817 IONMODE: Positive
2818 SPECTRUMTYPE: Centroid
2819 FORMULA: C7H14N4O3
2820 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
2821 INCHI:
2822 SMILES: CN=C(NN(=O)=O)NCC1COCC1
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2824 COLLISIONENERGY:
2825 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2826 INSTRUMENTTYPE: LC-ESI-Orbitrap
2827 IONIZATION: ESI+
2828 LICENSE: CC BY-NC
2829 COMMENT:
2830 Num Peaks: 13
2831 87.07939 212770
2832 100.0872 147065 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
2833 101.09495 14292
2834 112.08705 103076 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
2835 113.09509 522233
2836 114.10273 536607 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
2837 127.11057 50518
2838 128.11842 69200 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
2839 129.08989 1106553
2840 129.12611 128089
2841 157.12112 345152
2842 173.11627 46987
2843 203.11415 399504 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
2844
2845 NAME: Metaflumizone
2846 SCANNUMBER: 8648
2847 RETENTIONTIME: 7.19479
2848 PRECURSORMZ: 507.1251
2849 PRECURSORTYPE: [M+H]+
2850 IONMODE: Positive
2851 SPECTRUMTYPE: Centroid
2852 FORMULA: C24H16N4O2F6
2853 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
2854 INCHI:
2855 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
2856 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2857 COLLISIONENERGY:
2858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2859 INSTRUMENTTYPE: LC-ESI-Orbitrap
2860 IONIZATION: ESI+
2861 LICENSE: CC BY-NC
2862 COMMENT:
2863 Num Peaks: 33
2864 89.03882 112603 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
2865 92.0498 159120 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2866 93.0575 96261 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2867 110.06045 137716 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
2868 116.0497 2188022 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
2869 128.04958 82526 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
2870 159.04192 72170 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
2871 171.04201 111513 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
2872 174.05289 67561 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
2873 176.03242 127986 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
2874 177.04025 145377 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
2875 178.04784 4081576 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
2876 190.065 44917 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
2877 191.07323 105042 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
2878 204.02695 55744 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
2879 218.08452 1276107
2880 219.09236 53088 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
2881 220.05638 42611 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
2882 221.05324 329863 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
2883 233.05731 59799 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
2884 238.06659 64784 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
2885 240.06252 447032 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
2886 245.07082 222043 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
2887 247.06392 273902 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
2888 247.06705 1414469 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
2889 260.0687 348712 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
2890 267.07318 2569566 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
2891 273.06406 84541 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
2892 273.07617 78440 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
2893 286.07156 143270
2894 287.07932 2154516 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
2895 288.0871 575359
2896 330.08609 207585 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
2897
2898 NAME: Metalaxyl
2899 SCANNUMBER: 3592
2900 RETENTIONTIME: 5.550616
2901 PRECURSORMZ: 280.1547
2902 PRECURSORTYPE: [M+H]+
2903 IONMODE: Positive
2904 SPECTRUMTYPE: Centroid
2905 FORMULA: C15H21NO4
2906 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
2907 INCHI:
2908 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
2909 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2910 COLLISIONENERGY:
2911 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2912 INSTRUMENTTYPE: LC-ESI-Orbitrap
2913 IONIZATION: ESI+
2914 LICENSE: CC BY-NC
2915 COMMENT:
2916 Num Peaks: 24
2917 91.05441 81742 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2918 105.06991 446715 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
2919 117.0574 85397 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
2920 118.06519 181419 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
2921 119.0857 203031 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
2922 120.081 86040 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
2923 121.08883 168662 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
2924 130.06528 459915 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2925 131.0731 294735 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
2926 132.08089 1629425 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
2927 133.08878 1053467 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
2928 134.09659 2186175 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
2929 144.08099 390383 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
2930 145.08881 2412390 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
2931 146.09682 729220 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
2932 147.10434 123350
2933 148.11217 2255058 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
2934 150.09151 223495 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
2935 158.0966 105904 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
2936 160.11201 8036024 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
2937 162.12798 1800051 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
2938 164.10716 139534 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
2939 192.13879 614235 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
2940 220.13348 136200 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
2941
2942 NAME: Myclobutanil
2943 SCANNUMBER: 4181
2944 RETENTIONTIME: 6.259462
2945 PRECURSORMZ: 289.1221
2946 PRECURSORTYPE: [M+H]+
2947 IONMODE: Positive
2948 SPECTRUMTYPE: Centroid
2949 FORMULA: C15H17N4Cl
2950 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
2951 INCHI:
2952 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
2953 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2954 COLLISIONENERGY:
2955 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2956 INSTRUMENTTYPE: LC-ESI-Orbitrap
2957 IONIZATION: ESI+
2958 LICENSE: CC BY-NC
2959 COMMENT:
2960 Num Peaks: 18
2961 89.03882 46919 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2962 98.99973 29039 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2963 115.05431 84807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2964 116.06212 93918 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
2965 125.01308 47666
2966 125.01533 2894088 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
2967 128.04958 45144 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
2968 130.06528 66651 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2969 137.01562 42490 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
2970 149.01559 47429 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
2971 150.0106 90969 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
2972 151.03107 531808 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
2973 153.06992 32172 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
2974 164.02652 222253 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
2975 166.04185 38601 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
2976 168.09337 31175
2977 175.03131 41390 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
2978 178.04208 93247 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
2979
2980 NAME: Oxadixyl
2981 SCANNUMBER: 3029
2982 RETENTIONTIME: 4.402048
2983 PRECURSORMZ: 279.1344
2984 PRECURSORTYPE: [M+H]+
2985 IONMODE: Positive
2986 SPECTRUMTYPE: Centroid
2987 FORMULA: C14H18N2O4
2988 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
2989 INCHI:
2990 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
2991 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2992 COLLISIONENERGY:
2993 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2994 INSTRUMENTTYPE: LC-ESI-Orbitrap
2995 IONIZATION: ESI+
2996 LICENSE: CC BY-NC
2997 COMMENT:
2998 Num Peaks: 7
2999 102.05517 448694 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
3000 132.08089 139055 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
3001 133.08878 111093 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
3002 160.07613 49235 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
3003 192.10234 94587 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
3004 219.11325 4470994 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
3005 279.13367 216370 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
3006
3007 NAME: Prochloraz
3008 SCANNUMBER: 7968
3009 RETENTIONTIME: 7.089308
3010 PRECURSORMZ: 376.0388
3011 PRECURSORTYPE: [M+H]+
3012 IONMODE: Positive
3013 SPECTRUMTYPE: Centroid
3014 FORMULA: C15H16N3O2Cl3
3015 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
3016 INCHI:
3017 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
3018 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3019 COLLISIONENERGY:
3020 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3021 INSTRUMENTTYPE: LC-ESI-Orbitrap
3022 IONIZATION: ESI+
3023 LICENSE: CC BY-NC
3024 COMMENT:
3025 Num Peaks: 3
3026 265.95453 2776909 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
3027 308.00125 53942956 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
3028 376.03964 3704219 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
3029
3030 NAME: Prometon_1
3031 SCANNUMBER: 2214
3032 RETENTIONTIME: 3.185351
3033 PRECURSORMZ: 226.1667
3034 PRECURSORTYPE: [M+H]+
3035 IONMODE: Positive
3036 SPECTRUMTYPE: Centroid
3037 FORMULA: C10H19N5O
3038 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3039 INCHI:
3040 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3041 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3042 COLLISIONENERGY:
3043 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3044 INSTRUMENTTYPE: LC-ESI-Orbitrap
3045 IONIZATION: ESI+
3046 LICENSE: CC BY-NC
3047 COMMENT:
3048 Num Peaks: 16
3049 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3050 85.07622 1248785 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
3051 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3052 96.05572 2045746 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
3053 97.03974 2776563 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
3054 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3055 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
3056 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3057 110.0716 223643 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
3058 114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
3059 128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
3060 138.07761 783556 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
3061 142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3062 168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
3063 170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
3064 184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3065
3066 NAME: Prometon_2
3067 SCANNUMBER: 2376
3068 RETENTIONTIME: 3.288845
3069 PRECURSORMZ: 226.1663
3070 PRECURSORTYPE: [M+H]+
3071 IONMODE: Positive
3072 SPECTRUMTYPE: Centroid
3073 FORMULA: C10H19N5O
3074 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3075 INCHI:
3076 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3077 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3078 COLLISIONENERGY:
3079 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3080 INSTRUMENTTYPE: LC-ESI-Orbitrap
3081 IONIZATION: ESI+
3082 LICENSE: CC BY-NC
3083 COMMENT:
3084 Num Peaks: 22
3085 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3086 85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
3087 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3088 96.05572 3992152 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
3089 97.03974 3296917 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
3090 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3091 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
3092 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3093 110.0716 143123 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
3094 113.0825 152844 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
3095 114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
3096 125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
3097 127.09787 169642 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
3098 128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
3099 129.0112 167032
3100 138.07761 953215 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
3101 142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3102 153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
3103 168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
3104 170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
3105 184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3106 226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
3107
3108 NAME: Pymetrozine
3109 SCANNUMBER: 1328
3110 RETENTIONTIME: 1.373368
3111 PRECURSORMZ: 218.1044
3112 PRECURSORTYPE: [M+H]+
3113 IONMODE: Positive
3114 SPECTRUMTYPE: Centroid
3115 FORMULA: C10H11N5O
3116 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
3117 INCHI:
3118 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
3119 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3120 COLLISIONENERGY:
3121 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3122 INSTRUMENTTYPE: LC-ESI-Orbitrap
3123 IONIZATION: ESI+
3124 LICENSE: CC BY-NC
3125 COMMENT:
3126 Num Peaks: 2
3127 96.04461 383408 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
3128 105.04506 15166273 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
3129
3130 NAME: Pyracarbolid
3131 SCANNUMBER: 3243
3132 RETENTIONTIME: 4.72542
3133 PRECURSORMZ: 218.1182
3134 PRECURSORTYPE: [M+H]+
3135 IONMODE: Positive
3136 SPECTRUMTYPE: Centroid
3137 FORMULA: C13H15NO2
3138 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
3139 INCHI:
3140 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
3141 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3142 COLLISIONENERGY:
3143 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3144 INSTRUMENTTYPE: LC-ESI-Orbitrap
3145 IONIZATION: ESI+
3146 LICENSE: CC BY-NC
3147 COMMENT:
3148 Num Peaks: 8
3149 92.04956 222486
3150 95.04928 559755 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
3151 97.02871 2882447 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
3152 97.06489 514552 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
3153 105.04477 279492
3154 107.04936 2653095 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
3155 115.03907 949155
3156 125.05998 14590636 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
3157
3158 NAME: Pyrimethanil
3159 SCANNUMBER: 3684
3160 RETENTIONTIME: 5.598423
3161 PRECURSORMZ: 200.1186
3162 PRECURSORTYPE: [M+H]+
3163 IONMODE: Positive
3164 SPECTRUMTYPE: Centroid
3165 FORMULA: C12H13N3
3166 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
3167 INCHI:
3168 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
3169 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3170 COLLISIONENERGY:
3171 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3172 INSTRUMENTTYPE: LC-ESI-Orbitrap
3173 IONIZATION: ESI+
3174 LICENSE: CC BY-NC
3175 COMMENT:
3176 Num Peaks: 43
3177 91.05441 269141 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3178 92.0498 1006183 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
3179 93.0575 798806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
3180 95.04928 864623
3181 105.04505 538940 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
3182 107.06065 6806452 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
3183 115.05464 651194 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
3184 116.0497 189558 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
3185 117.0574 297627 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
3186 118.05279 470418 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
3187 118.06519 941436 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
3188 119.06059 1862863 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
3189 125.07124 2658422
3190 129.07021 373721 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
3191 131.06062 510426 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
3192 132.08089 163131 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
3193 139.05466 180641 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
3194 140.0497 332716 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
3195 141.05769 348146 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
3196 142.06525 1271766 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
3197 143.06068 2584610 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
3198 143.07307 643411 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
3199 154.06532 150404 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
3200 155.06065 150810 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
3201 156.06825 358067 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
3202 156.08081 843618 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
3203 158.08434 235445 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
3204 158.0966 250403 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
3205 159.09198 1057014 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
3206 166.06538 692025 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
3207 167.07332 885398
3208 168.06824 6869380 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
3209 173.10771 334158 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
3210 173.50755 193551
3211 181.07629 2021052 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
3212 182.08163 471666
3213 182.08427 7602030 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
3214 183.09206 8147444 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
3215 184.08679 232595 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
3216 185.09505 609372
3217 198.10313 499158 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
3218 199.11044 154902
3219 200.11862 13352280 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
3220
3221 NAME: Pyriproxyfen
3222 SCANNUMBER: 10159
3223 RETENTIONTIME: 7.483148
3224 PRECURSORMZ: 322.1441
3225 PRECURSORTYPE: [M+H]+
3226 IONMODE: Positive
3227 SPECTRUMTYPE: Centroid
3228 FORMULA: C20H19NO3
3229 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
3230 INCHI:
3231 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
3232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3233 COLLISIONENERGY:
3234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3235 INSTRUMENTTYPE: LC-ESI-Orbitrap
3236 IONIZATION: ESI+
3237 LICENSE: CC BY-NC
3238 COMMENT:
3239 Num Peaks: 21
3240 91.05465 1995486 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3241 95.04953 2794273 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3242 96.04461 57722984 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
3243 105.04505 1487815
3244 105.0702 2138528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3245 115.05464 2166874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
3246 119.04944 13154060 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3247 128.06239 2789226 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
3248 129.07021 18069414 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
3249 133.06531 2250340 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
3250 134.07285 5007071 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
3251 141.07028 4802710 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
3252 153.07043 578116 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
3253 155.06065 601649
3254 157.06509 3489445 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
3255 170.07298 834102
3256 181.06517 682957 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
3257 185.05991 13867037 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
3258 186.06801 602621
3259 194.07315 653455 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
3260 199.07576 804230 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
3261
3262 NAME: Mepronil
3263 SCANNUMBER: 5448
3264 RETENTIONTIME: 6.63015
3265 PRECURSORMZ: 270.1492
3266 PRECURSORTYPE: [M+H]+
3267 IONMODE: Positive
3268 SPECTRUMTYPE: Centroid
3269 FORMULA: C17H19NO2
3270 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
3271 INCHI:
3272 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3273 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3274 COLLISIONENERGY:
3275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3276 INSTRUMENTTYPE: LC-ESI-Orbitrap
3277 IONIZATION: ESI+
3278 LICENSE: CC BY-NC
3279 COMMENT:
3280 Num Peaks: 8
3281 91.05465 4818532 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3282 107.04936 268915 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
3283 108.0449 232011 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
3284 109.0651 1528311 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
3285 111.04436 177960 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
3286 119.04979 16405699 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
3287 119.0592 353581
3288 136.03949 166339 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
3289
3290 NAME: Spiroxamine_2
3291 SCANNUMBER: 3190
3292 RETENTIONTIME: 4.628222
3293 PRECURSORMZ: 298.2747
3294 PRECURSORTYPE: [M+H]+
3295 IONMODE: Positive
3296 SPECTRUMTYPE: Centroid
3297 FORMULA: C18H35NO2
3298 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3299 INCHI:
3300 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3302 COLLISIONENERGY:
3303 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3304 INSTRUMENTTYPE: LC-ESI-Orbitrap
3305 IONIZATION: ESI+
3306 LICENSE: CC BY-NC
3307 COMMENT:
3308 Num Peaks: 4
3309 100.11219 10585697 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
3310 102.09142 415934 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
3311 126.12786 286929 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3312 144.13857 10367585 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
3313
3314 NAME: Tebufenpyrad
3315 SCANNUMBER: 8797
3316 RETENTIONTIME: 7.223254
3317 PRECURSORMZ: 334.1692
3318 PRECURSORTYPE: [M+H]+
3319 IONMODE: Positive
3320 SPECTRUMTYPE: Centroid
3321 FORMULA: C18H24N3OCl
3322 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
3323 INCHI:
3324 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3326 COLLISIONENERGY:
3327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3328 INSTRUMENTTYPE: LC-ESI-Orbitrap
3329 IONIZATION: ESI+
3330 LICENSE: CC BY-NC
3331 COMMENT:
3332 Num Peaks: 17
3333 90.01088 682936 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
3334 91.05441 694638 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3335 105.0702 2926113 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3336 107.08593 482744 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
3337 117.02172 17275010 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
3338 117.06997 1213127 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
3339 119.0857 4335492 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
3340 130.02946 271510 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
3341 131.08559 179894 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
3342 132.09351 4494128 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
3343 145.05318 15327344 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
3344 145.10149 224176 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
3345 147.11679 8812113 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
3346 171.03239 1499108 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
3347 188.05853 456215 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
3348 200.05861 396435 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
3349 334.16821 933979 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
3350
3351 NAME: Terbumeton_1
3352 SCANNUMBER: 2214
3353 RETENTIONTIME: 3.185351
3354 PRECURSORMZ: 226.1667
3355 PRECURSORTYPE: [M+H]+
3356 IONMODE: Positive
3357 SPECTRUMTYPE: Centroid
3358 FORMULA: C10H19N5O
3359 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3360 INCHI:
3361 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3363 COLLISIONENERGY:
3364 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3365 INSTRUMENTTYPE: LC-ESI-Orbitrap
3366 IONIZATION: ESI+
3367 LICENSE: CC BY-NC
3368 COMMENT:
3369 Num Peaks: 16
3370 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3371 85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3372 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3373 96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
3374 97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3375 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3376 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3377 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3378 110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3379 114.06643 4195590 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
3380 128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3381 138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
3382 142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
3383 168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3384 170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3385 184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
3386
3387 NAME: Terbumeton_2
3388 SCANNUMBER: 2376
3389 RETENTIONTIME: 3.288845
3390 PRECURSORMZ: 226.1663
3391 PRECURSORTYPE: [M+H]+
3392 IONMODE: Positive
3393 SPECTRUMTYPE: Centroid
3394 FORMULA: C10H19N5O
3395 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3396 INCHI:
3397 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3399 COLLISIONENERGY:
3400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3401 INSTRUMENTTYPE: LC-ESI-Orbitrap
3402 IONIZATION: ESI+
3403 LICENSE: CC BY-NC
3404 COMMENT:
3405 Num Peaks: 22
3406 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3407 85.07622 1795800 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3408 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3409 96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
3410 97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3411 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3412 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3413 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3414 110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3415 113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
3416 114.06643 5615716 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
3417 125.0461 170765 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
3418 127.09787 169642 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
3419 128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3420 129.0112 167032
3421 138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
3422 142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
3423 153.07755 208846 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
3424 168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3425 170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3426 184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
3427 226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
3428
3429 NAME: Triadimefon
3430 SCANNUMBER: 4753
3431 RETENTIONTIME: 6.495691
3432 PRECURSORMZ: 294.101
3433 PRECURSORTYPE: [M+H]+
3434 IONMODE: Positive
3435 SPECTRUMTYPE: Centroid
3436 FORMULA: C14H16N3O2Cl
3437 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
3438 INCHI:
3439 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3440 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3441 COLLISIONENERGY:
3442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3443 INSTRUMENTTYPE: LC-ESI-Orbitrap
3444 IONIZATION: ESI+
3445 LICENSE: CC BY-NC
3446 COMMENT:
3447 Num Peaks: 34
3448 91.05441 220380 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3449 93.03366 110759 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
3450 94.04145 226678 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3451 95.04928 293143 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3452 98.99973 2161492 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
3453 103.03109 47635 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
3454 105.04505 158971 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
3455 107.04936 77343 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
3456 109.0651 56624 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
3457 110.03504 91263 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
3458 110.99978 78358 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
3459 111.04436 239293 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
3460 113.0154 1133437 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
3461 119.04944 129126 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3462 119.06059 60561 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
3463 120.05734 170448 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
3464 121.03985 123630 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
3465 125.01533 88037 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
3466 126.99488 4331208 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
3467 127.03099 234800 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
3468 129.01041 2984985 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
3469 133.10155 53571 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
3470 137.01562 52817 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
3471 139.00583 1903109 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
3472 141.0105 4051184 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
3473 146.07265 75724 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
3474 147.08089 154110 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
3475 155.02592 1609516 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
3476 159.02092 270169 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
3477 161.09631 105167 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
3478 173.50877 58953
3479 175.07544 124355 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
3480 190.09877 46793 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
3481 197.073 124633 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
3482
3483 NAME: Trifloxystrobin
3484 SCANNUMBER: 8085
3485 RETENTIONTIME: 7.117416
3486 PRECURSORMZ: 409.1378
3487 PRECURSORTYPE: [M+H]+
3488 IONMODE: Positive
3489 SPECTRUMTYPE: Centroid
3490 FORMULA: C20H19N2O4F3
3491 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
3492 INCHI:
3493 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3494 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3495 COLLISIONENERGY:
3496 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3497 INSTRUMENTTYPE: LC-ESI-Orbitrap
3498 IONIZATION: ESI+
3499 LICENSE: CC BY-NC
3500 COMMENT:
3501 Num Peaks: 20
3502 89.03905 311273 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
3503 91.05465 552137 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3504 105.07049 281496 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
3505 116.05004 3644672 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
3506 117.05774 1059431 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
3507 118.06553 996646 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
3508 119.04944 261371 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3509 130.06567 752094 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
3510 131.07352 3968814 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
3511 132.04504 549533 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
3512 132.08128 1313192 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
3513 134.06033 476020 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
3514 145.02644 9201794 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
3515 146.06033 1786913 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
3516 147.06844 435652 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
3517 161.0475 625467
3518 163.03706 449951 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
3519 173.03255 3885334 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
3520 186.05302 16153518 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
3521 206.08214 362046 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
3522
3523 NAME: Zoxamide
3524 SCANNUMBER: 7511
3525 RETENTIONTIME: 7.042906
3526 PRECURSORMZ: 336.0327
3527 PRECURSORTYPE: [M+H]+
3528 IONMODE: Positive
3529 SPECTRUMTYPE: Centroid
3530 FORMULA: C14H16Cl3NO2
3531 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
3532 INCHI:
3533 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3535 COLLISIONENERGY:
3536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3537 INSTRUMENTTYPE: LC-ESI-Orbitrap
3538 IONIZATION: ESI+
3539 LICENSE: CC BY-NC
3540 COMMENT:
3541 Num Peaks: 7
3542 122.99966 189624 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
3543 158.97681 2350836 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
3544 160.99211 84080 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
3545 176.98717 132424 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
3546 186.97179 7551578 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
3547 186.98138 1310863
3548 203.99802 105210 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
3549
3550 NAME: Quinoxyfen
3551 SCANNUMBER: 10658
3552 RETENTIONTIME: 7.693292
3553 PRECURSORMZ: 308.0046
3554 PRECURSORTYPE: [M+H]+
3555 IONMODE: Positive
3556 SPECTRUMTYPE: Centroid
3557 FORMULA: C15H8NOCl2F
3558 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
3559 INCHI:
3560 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3561 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3562 COLLISIONENERGY:
3563 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3564 INSTRUMENTTYPE: LC-ESI-Orbitrap
3565 IONIZATION: ESI+
3566 LICENSE: CC BY-NC
3567 COMMENT:
3568 Num Peaks: 28
3569 113.04024 951160 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
3570 123.00003 519051 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
3571 123.03591 2234640
3572 133.05254 505534 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
3573 150.01109 1173838 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
3574 162.01112 4388227 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
3575 168.02145 1536952 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
3576 178.01723 957090
3577 183.97221 586345 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
3578 184.97952 1042789 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
3579 196.98022 34758736 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
3580 209.06372 991608
3581 210.0717 743797 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
3582 212.97452 543051
3583 213.98238 16892596 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
3584 217.02182 350576 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
3585 219.02536 368183 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
3586 225.03487 908834
3587 237.05934 2476225
3588 238.06659 390133 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
3589 244.03317 3467599 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
3590 245.04095 5069296
3591 253.02917 653474
3592 254.03786 417640 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
3593 272.02798 14312807 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
3594 280.00934 1380984 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
3595 287.99789 1053238 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
3596 308.00415 16622164 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
3597
3598 NAME: Rotenone
3599 SCANNUMBER: 10564
3600 RETENTIONTIME: 7.674882
3601 PRECURSORMZ: 395.1498
3602 PRECURSORTYPE: [M+H]+
3603 IONMODE: Positive
3604 SPECTRUMTYPE: Centroid
3605 FORMULA: C23H22O6
3606 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
3607 INCHI:
3608 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3609 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3610 COLLISIONENERGY:
3611 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3612 INSTRUMENTTYPE: LC-ESI-Orbitrap
3613 IONIZATION: ESI+
3614 LICENSE: CC BY-NC
3615 COMMENT:
3616 Num Peaks: 118
3617 91.05441 20240 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3618 94.04169 8976 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3619 95.04953 15733 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3620 96.05724 5644 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
3621 103.05439 9409 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
3622 105.04505 12948
3623 105.0702 18947 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3624 107.04936 14407 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
3625 108.05726 28276 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
3626 109.0651 27746 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
3627 115.05464 7748 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
3628 118.04178 6690 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
3629 119.04944 11358 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
3630 119.0857 16350 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
3631 121.06523 31422 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
3632 122.03665 11422 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
3633 123.04434 5563 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
3634 124.05232 66924 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
3635 125.05998 10770 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
3636 128.06239 12472 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
3637 129.07021 21798 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
3638 131.04935 9618 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
3639 132.05725 6374 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
3640 133.02864 9569 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
3641 133.06488 59218 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
3642 135.04427 48791 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
3643 135.08092 12734 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
3644 136.05228 31669 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
3645 137.05997 22461 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
3646 139.07579 190263 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
3647 141.07028 6275 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
3648 142.07797 14608
3649 143.08594 13615 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
3650 144.05733 5067
3651 145.0649 8486 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
3652 147.04451 61525 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
3653 147.08089 94625 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
3654 148.0522 39063 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
3655 149.02341 19610 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
3656 149.06003 21143 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
3657 150.06783 16274 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
3658 151.03905 10391 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
3659 151.07541 203001 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
3660 152.04688 7942 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
3661 152.06248 13044
3662 153.05467 9160 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
3663 155.0705 50109 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
3664 155.08604 5247 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
3665 157.06509 11481 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
3666 157.10156 7250 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
3667 159.0446 58047 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
3668 160.05222 12860 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
3669 161.02338 80194 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
3670 161.0601 108267 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
3671 161.09631 10911 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
3672 162.0676 99660 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
3673 163.03929 24087 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
3674 163.07561 12092 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
3675 164.04738 8000 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
3676 165.05518 11042 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
3677 165.06599 31937
3678 165.09103 67666 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
3679 167.03391 16070 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
3680 167.07042 68033 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
3681 167.08607 14650
3682 169.06497 20549 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
3683 170.07298 47466
3684 171.0444 8000 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
3685 171.08104 35499 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
3686 173.06004 17137 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
3687 174.06767 6932 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
3688 175.03938 17059 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
3689 175.07544 21766 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
3690 176.04684 21189 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
3691 177.05479 232262 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
3692 178.05867 5911
3693 178.0625 25475 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
3694 179.07047 162479 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
3695 181.04948 12121 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
3696 183.08076 4979 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
3697 185.05991 48654 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
3698 185.09641 26209 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
3699 187.03905 10827 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
3700 188.04747 5292
3701 189.05499 13091 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
3702 189.09126 53174 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
3703 191.07039 460509 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
3704 192.07661 134602
3705 192.07805 420800
3706 193.04977 5384 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
3707 193.0865 52606 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
3708 195.08057 343831 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
3709 197.05963 10859 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
3710 198.06796 244073 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
3711 199.07576 11375 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
3712 201.09085 5454 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
3713 203.07065 271508 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
3714 205.0499 11121 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
3715 211.07547 11767 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
3716 213.05545 8031 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
3717 213.09134 496635 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
3718 219.06538 18652 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
3719 220.07301 15899
3720 223.07542 20667 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
3721 226.06303 9493 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
3722 229.08595 8069 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
3723 241.08595 34858 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
3724 309.07611 9652 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
3725 319.09708 7916 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
3726 321.11215 19786 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
3727 331.09756 10399 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
3728 333.11328 6140 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
3729 334.08463 6723
3730 335.12769 6532 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
3731 337.1073 11225 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
3732 347.091 7782 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
3733 349.10764 9303 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
3734 377.13797 5836 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
3735
3736 NAME: Secbumeton_1
3737 SCANNUMBER: 2214
3738 RETENTIONTIME: 3.185351
3739 PRECURSORMZ: 226.1667
3740 PRECURSORTYPE: [M+H]+
3741 IONMODE: Positive
3742 SPECTRUMTYPE: Centroid
3743 FORMULA: C10H19N5O
3744 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3745 INCHI:
3746 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3747 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3748 COLLISIONENERGY:
3749 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3750 INSTRUMENTTYPE: LC-ESI-Orbitrap
3751 IONIZATION: ESI+
3752 LICENSE: CC BY-NC
3753 COMMENT:
3754 Num Peaks: 16
3755 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3756 85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3757 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3758 96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
3759 97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3760 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3761 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3762 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3763 110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3764 114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
3765 128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3766 138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
3767 142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3768 168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3769 170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3770 184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3771
3772 NAME: Secbumeton_2
3773 SCANNUMBER: 2376
3774 RETENTIONTIME: 3.288845
3775 PRECURSORMZ: 226.1663
3776 PRECURSORTYPE: [M+H]+
3777 IONMODE: Positive
3778 SPECTRUMTYPE: Centroid
3779 FORMULA: C10H19N5O
3780 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3781 INCHI:
3782 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3783 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3784 COLLISIONENERGY:
3785 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3786 INSTRUMENTTYPE: LC-ESI-Orbitrap
3787 IONIZATION: ESI+
3788 LICENSE: CC BY-NC
3789 COMMENT:
3790 Num Peaks: 22
3791 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3792 85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
3793 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3794 96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
3795 97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3796 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3797 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3798 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3799 110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3800 113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
3801 114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
3802 125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
3803 127.09787 169642 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
3804 128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3805 129.0112 167032
3806 138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
3807 142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3808 153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
3809 168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3810 170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3811 184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3812 226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
3813
3814 NAME: Spiroxamine_1
3815 SCANNUMBER: 3100
3816 RETENTIONTIME: 4.508498
3817 PRECURSORMZ: 298.2746
3818 PRECURSORTYPE: [M+H]+
3819 IONMODE: Positive
3820 SPECTRUMTYPE: Centroid
3821 FORMULA: C18H35NO2
3822 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3823 INCHI:
3824 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3825 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3826 COLLISIONENERGY:
3827 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3828 INSTRUMENTTYPE: LC-ESI-Orbitrap
3829 IONIZATION: ESI+
3830 LICENSE: CC BY-NC
3831 COMMENT:
3832 Num Peaks: 4
3833 100.11219 3396827 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
3834 102.09142 137060 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
3835 126.12786 85740 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3836 144.13857 3215019 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
3837
3838 NAME: Acibenzolar-S-methyl
3839 SCANNUMBER: 6504
3840 RETENTIONTIME: 7.209623
3841 PRECURSORMZ: 210.9997
3842 PRECURSORTYPE: [M+H]+
3843 IONMODE: Positive
3844 SPECTRUMTYPE: Centroid
3845 FORMULA: C8H6N2OS2
3846 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
3847 INCHI:
3848 SMILES: CSC(=O)c1cccc2c1snn2
3849 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3850 COLLISIONENERGY:
3851 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3852 INSTRUMENTTYPE: LC-ESI-Orbitrap
3853 IONIZATION: ESI+
3854 LICENSE: CC BY-NC
3855 COMMENT:
3856 Num Peaks: 19
3857 90.96726 85952 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
3858 91.05441 657143 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3859 95.04928 118440 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3860 96.00319 401311
3861 104.02592 176500 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
3862 105.04505 89136 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
3863 106.99528 418903 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
3864 108.00302 780675
3865 109.0107 470651 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
3866 111.02646 108320 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
3867 121.01091 958564 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
3868 122.01855 285730
3869 134.99037 663158 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
3870 135.99904 120240
3871 136.00926 5947453
3872 139.97499 2000969
3873 152.98305 216362 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
3874 167.97003 464522
3875 210.99977 327401 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
3876
3877 NAME: Bupirimate
3878 SCANNUMBER: 3267
3879 RETENTIONTIME: 6.076324
3880 PRECURSORMZ: 317.1649
3881 PRECURSORTYPE: [M+H]+
3882 IONMODE: Positive
3883 SPECTRUMTYPE: Centroid
3884 FORMULA: C13H24N4O3S
3885 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
3886 INCHI:
3887 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
3888 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3889 COLLISIONENERGY:
3890 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3891 INSTRUMENTTYPE: LC-ESI-Orbitrap
3892 IONIZATION: ESI+
3893 LICENSE: CC BY-NC
3894 COMMENT:
3895 Num Peaks: 55
3896 86.07153 235598 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
3897 93.07003 108137 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
3898 95.06072 255743 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
3899 95.08585 244503 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
3900 96.04461 1438629 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
3901 96.08099 127976 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
3902 97.03999 368735 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3903 98.06032 1406789 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
3904 107.07314 137145 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
3905 108.01175 7604676 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
3906 109.0761 227922 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
3907 110.06014 169356 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
3908 110.0716 162792 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3909 110.09671 354193 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
3910 120.081 147452 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
3911 122.07138 411681 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
3912 122.09673 123475 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
3913 123.05569 195728 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
3914 123.09197 115035 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
3915 124.06344 181991
3916 136.0872 149699 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
3917 137.05867 120788
3918 137.09485 160672
3919 138.06628 1098460 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
3920 138.09154 233604 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
3921 138.10286 398553 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
3922 139.07446 1057776
3923 139.12334 148466 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
3924 140.10709 5071826 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
3925 148.08701 244501 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
3926 150.10286 2737236 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
3927 151.07442 131788
3928 151.11079 210989
3929 151.12326 149447 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
3930 152.08211 600122 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
3931 164.08234 442472 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
3932 165.08989 1444691
3933 165.10242 2298446 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
3934 166.09755 10809536 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
3935 167.10577 1006139
3936 179.12965 335810 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
3937 180.11362 538952 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
3938 180.14995 435438 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
3939 182.12912 1149384 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
3940 191.11787 124435 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
3941 192.14951 246681 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
3942 193.13402 1395706 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
3943 194.12903 1925937 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
3944 208.14435 1874942 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
3945 209.17653 127377 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
3946 210.15997 6891096 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
3947 224.17574 413548 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
3948 237.20732 1204267 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
3949 262.08615 349666
3950 272.10626 143082 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
3951
3952 NAME: Buprofezin
3953 SCANNUMBER: 5627
3954 RETENTIONTIME: 7.028851
3955 PRECURSORMZ: 306.1638
3956 PRECURSORTYPE: [M+H]+
3957 IONMODE: Positive
3958 SPECTRUMTYPE: Centroid
3959 FORMULA: C16H23N3OS
3960 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
3961 INCHI:
3962 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
3963 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3964 COLLISIONENERGY:
3965 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3966 INSTRUMENTTYPE: LC-ESI-Orbitrap
3967 IONIZATION: ESI+
3968 LICENSE: CC BY-NC
3969 COMMENT:
3970 Num Peaks: 7
3971 86.06017 3955916 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
3972 95.04928 722739 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3973 102.03746 765607 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
3974 102.99629 1020337 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
3975 106.06516 49438552 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
3976 145.04333 786651 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
3977 208.05412 1036458 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
3978
3979 NAME: Carboxin
3980 SCANNUMBER: 2650
3981 RETENTIONTIME: 5.514598
3982 PRECURSORMZ: 236.0745
3983 PRECURSORTYPE: [M+H]+
3984 IONMODE: Positive
3985 SPECTRUMTYPE: Centroid
3986 FORMULA: C12H13NO2S
3987 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
3988 INCHI:
3989 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
3990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3991 COLLISIONENERGY:
3992 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3993 INSTRUMENTTYPE: LC-ESI-Orbitrap
3994 IONIZATION: ESI+
3995 LICENSE: CC BY-NC
3996 COMMENT:
3997 Num Peaks: 21
3998 86.99005 83162 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
3999 89.00569 35962 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
4000 92.0498 113299 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4001 93.0575 2928372 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
4002 94.06519 52720
4003 95.04928 67153 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
4004 99.02643 59993 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
4005 104.04956 151593 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
4006 105.04476 45581
4007 115.02152 31967 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
4008 120.04463 57401 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
4009 124.02155 960327 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
4010 128.04956 63924 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
4011 132.04463 580531 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
4012 138.03711 35055 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
4013 143.01614 2499380 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
4014 146.06033 163428 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
4015 148.02174 69210 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
4016 162.03714 126130 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
4017 165.02444 140508
4018 166.03207 97516 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
4019
4020 NAME: Clethodim_1
4021 SCANNUMBER: 4128
4022 RETENTIONTIME: 6.687163
4023 PRECURSORMZ: 360.1401
4024 PRECURSORTYPE: [M+H]+
4025 IONMODE: Positive
4026 SPECTRUMTYPE: Centroid
4027 FORMULA: C17H26NO3ClS
4028 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4029 INCHI:
4030 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4031 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4032 COLLISIONENERGY:
4033 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4034 INSTRUMENTTYPE: LC-ESI-Orbitrap
4035 IONIZATION: ESI+
4036 LICENSE: CC BY-NC
4037 COMMENT:
4038 Num Peaks: 93
4039 89.0422 26517 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
4040 91.05441 49957 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4041 92.04956 6055
4042 93.0575 11783 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
4043 93.07003 33788 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
4044 94.06519 21009
4045 95.04928 65958 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
4046 95.0856 11343 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
4047 96.04461 77264 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
4048 98.06032 83926 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
4049 103.05439 27407 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
4050 105.04505 6981
4051 105.07019 30263 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
4052 106.06516 86354 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
4053 107.04936 34964 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
4054 107.08563 8621 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
4055 108.0446 28107 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
4056 108.08108 167346 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
4057 109.0651 32723 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
4058 110.06014 31720 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
4059 110.09671 12453 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
4060 111.04435 12775 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
4061 111.06791 6651
4062 114.05498 7671 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
4063 114.0916 11353 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
4064 115.0543 6778 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
4065 117.05739 8001 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
4066 117.06997 20495 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
4067 118.06519 20951 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
4068 119.04944 18911 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
4069 119.06059 9053
4070 119.0857 23128 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
4071 120.04463 7579 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
4072 120.081 8457 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
4073 121.06487 56724 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4074 122.06016 65198 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
4075 122.09673 13384 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
4076 123.04433 7289 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
4077 124.03934 5264 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
4078 124.07605 20748 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
4079 127.02138 23658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
4080 128.06201 5671 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
4081 129.07021 5839 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
4082 131.0731 6698 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
4083 131.08559 5362 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
4084 132.08089 18560 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
4085 133.06488 10377 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
4086 133.10155 8105 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
4087 134.06033 147188 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
4088 134.09659 13221 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
4089 135.08049 8346 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
4090 136.03949 70010 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
4091 136.07568 371565 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
4092 136.11234 9112 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
4093 137.05997 23108 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
4094 138.05496 9422 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
4095 138.09154 20890 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
4096 144.08099 5145 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
4097 145.0649 6292 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
4098 146.06033 26112 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
4099 146.09634 7672 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
4100 147.04402 77322 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
4101 147.08089 12959 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
4102 148.0759 20412 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
4103 149.04733 5916
4104 149.06003 102646 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
4105 150.05499 6525 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
4106 150.09151 15556 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
4107 150.12804 6161 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
4108 152.07053 18217 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
4109 158.04488 6800
4110 160.07613 16467 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
4111 160.11201 5212 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
4112 161.0601 8950 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
4113 161.09631 9597 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
4114 162.0554 6952 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
4115 162.0914 19731 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
4116 163.06274 15231 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
4117 164.07106 350022 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
4118 164.10716 16374 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
4119 166.08664 512799 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
4120 166.12283 13211 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
4121 167.09418 26398 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
4122 173.50754 5344
4123 178.08673 16500 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
4124 178.12309 12987 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
4125 180.08443 5978 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
4126 180.10194 6844 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
4127 190.1227 6425 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
4128 192.10233 16067 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
4129 206.11787 6696 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
4130 212.11047 16431 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
4131 240.10542 8682 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
4132
4133 NAME: Clethodim_2
4134 SCANNUMBER: 7016
4135 RETENTIONTIME: 7.277172
4136 PRECURSORMZ: 360.1401
4137 PRECURSORTYPE: [M+H]+
4138 IONMODE: Positive
4139 SPECTRUMTYPE: Centroid
4140 FORMULA: C17H26NO3ClS
4141 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4142 INCHI:
4143 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4145 COLLISIONENERGY:
4146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4147 INSTRUMENTTYPE: LC-ESI-Orbitrap
4148 IONIZATION: ESI+
4149 LICENSE: CC BY-NC
4150 COMMENT:
4151 Num Peaks: 68
4152 89.0422 98238 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
4153 91.05464 171745 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4154 93.05774 38046 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
4155 93.07027 136004 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
4156 94.06543 101832 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
4157 95.04953 227900 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
4158 95.08585 40869 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
4159 96.04461 221541 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
4160 98.06032 529705 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
4161 103.05467 131256 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
4162 105.07019 127685 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
4163 106.06545 53082 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
4164 107.04936 136788 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
4165 107.08593 34588 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
4166 108.0446 65341 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
4167 108.08108 867554 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
4168 109.0651 107578 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
4169 110.06044 125419 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
4170 111.04435 54097 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
4171 111.06822 33474
4172 114.0916 70953 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
4173 117.07031 92684 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
4174 118.06553 57896 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
4175 119.04944 77592 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
4176 119.0857 101869 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
4177 120.081 44118 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
4178 121.06523 314215 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4179 122.06016 283363 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
4180 122.09673 58647 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
4181 124.07605 110151 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
4182 127.02138 108658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
4183 133.10155 43604 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
4184 134.06033 82368 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
4185 134.09659 80374 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
4186 135.08092 42793 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
4187 136.07613 1946515 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
4188 136.11234 44348 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
4189 137.05997 112159 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
4190 138.05539 37327 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
4191 138.09154 107538 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
4192 146.06033 140672 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
4193 146.09682 35123 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
4194 147.04449 448482 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
4195 147.06795 32058 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
4196 147.08089 54066 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
4197 148.0759 90038 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
4198 149.06003 660024 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
4199 150.09151 33706 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
4200 152.07103 119001 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
4201 161.0601 46725 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
4202 161.09631 40686 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
4203 162.09196 88271 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
4204 163.06331 31458 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
4205 164.07106 2144695 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
4206 164.10716 97593 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
4207 166.08664 3133889 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
4208 166.12283 98337 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
4209 167.09418 133413 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
4210 177.07883 31343 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
4211 178.12309 80524 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
4212 179.09425 38320 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
4213 180.10194 39682 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
4214 190.1227 42958 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
4215 192.10233 115116 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
4216 206.11787 45529 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
4217 208.13387 37258 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
4218 212.11047 103531 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
4219 240.10542 87328 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
4220
4221 NAME: Clothianidin
4222 SCANNUMBER: 1358
4223 RETENTIONTIME: 2.767634
4224 PRECURSORMZ: 250.0162
4225 PRECURSORTYPE: [M+H]+
4226 IONMODE: Positive
4227 SPECTRUMTYPE: Centroid
4228 FORMULA: C6H8N5O2ClS
4229 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
4230 INCHI:
4231 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
4232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4233 COLLISIONENERGY:
4234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4235 INSTRUMENTTYPE: LC-ESI-Orbitrap
4236 IONIZATION: ESI+
4237 LICENSE: CC BY-NC
4238 COMMENT:
4239 Num Peaks: 12
4240 113.01702 68898 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
4241 131.96729 1556136 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
4242 146.97801 24619 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
4243 168.04659 701063
4244 169.05435 2394222 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
4245 172.98125 33776
4246 174.9729 46060 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
4247 203.01552 30320 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
4248 204.02304 121736
4249 206.01546 199604 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
4250 220.01871 34828
4251 250.01668 782407 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
4252
4253 NAME: Cyazofamid
4254 SCANNUMBER: 4651
4255 RETENTIONTIME: 6.824718
4256 PRECURSORMZ: 325.0526
4257 PRECURSORTYPE: [M+H]+
4258 IONMODE: Positive
4259 SPECTRUMTYPE: Centroid
4260 FORMULA: C13H13N4O2ClS
4261 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
4262 INCHI:
4263 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
4264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4265 COLLISIONENERGY:
4266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4267 INSTRUMENTTYPE: LC-ESI-Orbitrap
4268 IONIZATION: ESI+
4269 LICENSE: CC BY-NC
4270 COMMENT:
4271 Num Peaks: 14
4272 108.01175 7160721 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
4273 216.03249 215458 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
4274 217.0407 634975
4275 218.0482 106134 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
4276 225.11369 156877 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
4277 226.12143 91884
4278 233.06017 429313 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
4279 251.07034 448093 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
4280 251.10664 310661
4281 261.09036 1553497 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
4282 279.10236 522333
4283 325.052 1817226 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
4284 325.14325 121241
4285 325.23611 85648
4286
4287 NAME: Ethiprole
4288 SCANNUMBER: 2873
4289 RETENTIONTIME: 5.828761
4290 PRECURSORMZ: 396.991
4291 PRECURSORTYPE: [M+H]+
4292 IONMODE: Positive
4293 SPECTRUMTYPE: Centroid
4294 FORMULA: C13H9N4OCl2F3S
4295 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
4296 INCHI:
4297 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4299 COLLISIONENERGY:
4300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4301 INSTRUMENTTYPE: LC-ESI-Orbitrap
4302 IONIZATION: ESI+
4303 LICENSE: CC BY-NC
4304 COMMENT:
4305 Num Peaks: 11
4306 212.94865 522963 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
4307 227.9595 466048 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
4308 240.95441 720208 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
4309 254.9706 13822754 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
4310 263.97287 158454 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
4311 271.93167 238242 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
4312 288.95517 162603 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
4313 288.96835 478467 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
4314 315.97946 548987
4315 323.93817 233169 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
4316 350.94952 1933706 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
4317
4318 NAME: Ethofumesate
4319 SCANNUMBER: 3176
4320 RETENTIONTIME: 6.01901
4321 PRECURSORMZ: 287.0957
4322 PRECURSORTYPE: [M+H]+
4323 IONMODE: Positive
4324 SPECTRUMTYPE: Centroid
4325 FORMULA: C13H18O5S
4326 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
4327 INCHI:
4328 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
4329 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4330 COLLISIONENERGY:
4331 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4332 INSTRUMENTTYPE: LC-ESI-Orbitrap
4333 IONIZATION: ESI+
4334 LICENSE: CC BY-NC
4335 COMMENT:
4336 Num Peaks: 10
4337 121.06523 2086509 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4338 149.09618 158152 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
4339 161.0601 278315 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
4340 162.0676 51729 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
4341 163.07561 321436 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
4342 179.07047 102226 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
4343 241.05281 803837 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
4344 259.06424 3450423 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
4345 277.07498 105295
4346 287.09497 1000737 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
4347
4348 NAME: Fenamidone
4349 SCANNUMBER: 4022
4350 RETENTIONTIME: 6.626915
4351 PRECURSORMZ: 312.1172
4352 PRECURSORTYPE: [M+H]+
4353 IONMODE: Positive
4354 SPECTRUMTYPE: Centroid
4355 FORMULA: C17H17N3OS
4356 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
4357 INCHI:
4358 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4359 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4360 COLLISIONENERGY:
4361 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4362 INSTRUMENTTYPE: LC-ESI-Orbitrap
4363 IONIZATION: ESI+
4364 LICENSE: CC BY-NC
4365 COMMENT:
4366 Num Peaks: 23
4367 92.0498 32114948 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4368 103.05439 9639649 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
4369 104.04984 654872 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
4370 118.05279 339058 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
4371 120.081 4707760 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
4372 124.07605 564026 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
4373 133.06364 333596
4374 133.07642 2035568 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
4375 134.07159 10042268 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
4376 150.02492 4123380
4377 158.07153 1565433 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
4378 161.07108 557286 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
4379 165.04834 2679578 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
4380 170.09679 350930 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
4381 194.09637 1767185 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
4382 195.09152 465030 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
4383 206.08372 504328
4384 207.06779 429040
4385 211.12321 535099 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
4386 219.09235 850480 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
4387 221.0947 1138537
4388 236.11884 5452674 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
4389 237.04855 688489 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
4390
4391 NAME: Fipronil
4392 SCANNUMBER: 3428
4393 RETENTIONTIME: 6.367518
4394 PRECURSORMZ: 436.9474
4395 PRECURSORTYPE: [M+H]+
4396 IONMODE: Positive
4397 SPECTRUMTYPE: Centroid
4398 FORMULA: C12H4N4OCl2F6S
4399 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4400 INCHI:
4401 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4402 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4403 COLLISIONENERGY:
4404 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4405 INSTRUMENTTYPE: LC-ESI-Orbitrap
4406 IONIZATION: ESI+
4407 LICENSE: CC BY-NC
4408 COMMENT:
4409 Num Peaks: 44
4410 85.96982 4313 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
4411 113.00444 3712
4412 113.98832 5133
4413 139.99144 7362 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
4414 212.94781 4882 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
4415 221.00912 225249 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
4416 227.95949 26131 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
4417 228.96689 57334 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
4418 229.97443 5477 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
4419 238.95135 20431 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
4420 239.95872 31698 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
4421 240.95441 5173 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
4422 246.00426 38514 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
4423 246.98785 4361 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
4424 249.00337 20177 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
4425 252.98164 49955 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
4426 253.96179 34002 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
4427 254.96948 369569 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
4428 255.97771 5120 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
4429 256.92007 8581 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
4430 257.96988 6310 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
4431 258.00436 15884 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
4432 262.96518 141114 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
4433 263.94986 4319 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
4434 264.95398 10810 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
4435 265.00839 13074 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
4436 266.97012 5374 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
4437 270.00439 13928 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
4438 270.92358 71148 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
4439 277.9621 52537
4440 280.97632 110429 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
4441 281.98138 13157 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
4442 284.00772 9139
4443 285.01489 32296 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
4444 287.96118 3855 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
4445 289.97687 181252 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
4446 305.97165 38958 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
4447 314.97189 30271 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
4448 315.97946 17897
4449 319.98468 18911
4450 332.98279 23894 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
4451 341.94772 7327 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
4452 350.94775 6206 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
4453 367.95102 6446
4454
4455 NAME: Flufenacet
4456 SCANNUMBER: 3663
4457 RETENTIONTIME: 6.476889
4458 PRECURSORMZ: 364.0744
4459 PRECURSORTYPE: [M+H]+
4460 IONMODE: Positive
4461 SPECTRUMTYPE: Centroid
4462 FORMULA: C14H13N3O2F4S
4463 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
4464 INCHI:
4465 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4466 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4467 COLLISIONENERGY:
4468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4469 INSTRUMENTTYPE: LC-ESI-Orbitrap
4470 IONIZATION: ESI+
4471 LICENSE: CC BY-NC
4472 COMMENT:
4473 Num Peaks: 5
4474 124.05603 201655 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
4475 152.0509 5487354 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
4476 152.08713 528888 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
4477 194.09782 19271964 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
4478 364.07422 2107439 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
4479
4480 NAME: Hexythiazox
4481 SCANNUMBER: 7986
4482 RETENTIONTIME: 7.46046
4483 PRECURSORMZ: 353.1096
4484 PRECURSORTYPE: [M+H]+
4485 IONMODE: Positive
4486 SPECTRUMTYPE: Centroid
4487 FORMULA: C17H21N2O2ClS
4488 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
4489 INCHI:
4490 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4491 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4492 COLLISIONENERGY:
4493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4494 INSTRUMENTTYPE: LC-ESI-Orbitrap
4495 IONIZATION: ESI+
4496 LICENSE: CC BY-NC
4497 COMMENT:
4498 Num Peaks: 18
4499 115.0543 1419536 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
4500 116.06212 1728574 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
4501 117.05739 141175 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
4502 125.01533 77703 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
4503 132.08089 464129 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
4504 133.06488 142255 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
4505 133.08878 1059309 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
4506 140.04968 116606 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
4507 141.05769 118308 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
4508 143.06068 285902 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
4509 151.03107 3098662 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
4510 153.03435 252766 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
4511 159.06828 444319 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
4512 168.05769 6763262 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
4513 176.02615 779438 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
4514 194.03688 1165217 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
4515 210.01369 101590 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
4516 228.02509 203533 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
4517
4518 NAME: Mefenacet
4519 SCANNUMBER: 6090
4520 RETENTIONTIME: 7.143147
4521 PRECURSORMZ: 299.0857
4522 PRECURSORTYPE: [M+H]+
4523 IONMODE: Positive
4524 SPECTRUMTYPE: Centroid
4525 FORMULA: C16H14N2O2S
4526 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
4527 INCHI:
4528 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4529 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4530 COLLISIONENERGY:
4531 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4532 INSTRUMENTTYPE: LC-ESI-Orbitrap
4533 IONIZATION: ESI+
4534 LICENSE: CC BY-NC
4535 COMMENT:
4536 Num Peaks: 10
4537 91.05441 4904942 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4538 93.07003 396728 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
4539 95.04928 309109 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
4540 103.05439 240325 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
4541 105.05748 315163 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
4542 118.06553 748880 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
4543 120.081 20302168 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
4544 136.02161 2145909 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
4545 148.0759 2833957 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
4546 152.01669 272045 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
4547
4548 NAME: Mesotrione
4549 SCANNUMBER: 1880
4550 RETENTIONTIME: 4.438974
4551 PRECURSORMZ: 340.0492
4552 PRECURSORTYPE: [M+H]+
4553 IONMODE: Positive
4554 SPECTRUMTYPE: Centroid
4555 FORMULA: C14H13NO7S
4556 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
4557 INCHI:
4558 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4559 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4560 COLLISIONENERGY:
4561 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4562 INSTRUMENTTYPE: LC-ESI-Orbitrap
4563 IONIZATION: ESI+
4564 LICENSE: CC BY-NC
4565 COMMENT:
4566 Num Peaks: 21
4567 92.0498 20384 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
4568 94.02896 22521 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
4569 95.01298 42541 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
4570 104.01339 1414098 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
4571 107.0131 68271 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
4572 108.02079 22960 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
4573 111.04435 27776 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
4574 119.01284 29585 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
4575 122.02398 38301 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
4576 136.03949 15704 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
4577 154.97983 175640 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
4578 166.0137 179306 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
4579 170.00336 47194 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
4580 182.0032 34021 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
4581 214.06305 78325 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
4582 216.00862 81842 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
4583 227.99644 875193 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
4584 260.02258 25724 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
4585 275.03772 37760 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
4586 293.04776 19676 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
4587 294.05606 18376
4588
4589 NAME: Methoprotryne
4590 SCANNUMBER: 2365
4591 RETENTIONTIME: 4.953537
4592 PRECURSORMZ: 272.1545
4593 PRECURSORTYPE: [M+H]+
4594 IONMODE: Positive
4595 SPECTRUMTYPE: Centroid
4596 FORMULA: C11H21N5OS
4597 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
4598 INCHI:
4599 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4600 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4601 COLLISIONENERGY:
4602 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4603 INSTRUMENTTYPE: LC-ESI-Orbitrap
4604 IONIZATION: ESI+
4605 LICENSE: CC BY-NC
4606 COMMENT:
4607 Num Peaks: 15
4608 91.03273 1224280 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4609 103.03277 469421 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
4610 108.05575 1098439 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
4611 116.0279 2387399 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4612 125.0825 7238442 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
4613 150.07768 1073510 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
4614 152.09319 544524 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
4615 156.03424 386143 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
4616 156.05936 523005 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
4617 158.04967 579874 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4618 170.04977 30639952 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
4619 198.08067 12326767 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
4620 212.09639 2176296 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
4621 230.10741 452827 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
4622 240.1284 1276547 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
4623
4624 NAME: Metribuzin
4625 SCANNUMBER: 1932
4626 RETENTIONTIME: 4.458099
4627 PRECURSORMZ: 215.0965
4628 PRECURSORTYPE: [M+H]+
4629 IONMODE: Positive
4630 SPECTRUMTYPE: Centroid
4631 FORMULA: C8H14N4OS
4632 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
4633 INCHI:
4634 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
4635 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4636 COLLISIONENERGY:
4637 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4638 INSTRUMENTTYPE: LC-ESI-Orbitrap
4639 IONIZATION: ESI+
4640 LICENSE: CC BY-NC
4641 COMMENT:
4642 Num Peaks: 62
4643 85.08886 22454 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
4644 87.00137 169483 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
4645 88.00926 84542
4646 89.01718 426359 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
4647 95.06072 92527 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
4648 96.04461 50118 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
4649 97.06514 96987 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
4650 98.05901 20223
4651 99.09205 39234 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
4652 104.02791 100681 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
4653 108.06841 101836
4654 109.07641 56085 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
4655 110.06014 53533 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
4656 110.08431 26239
4657 114.03733 55997 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
4658 114.99636 118244 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
4659 115.0202 36933
4660 116.01549 91102
4661 117.01186 22228 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
4662 123.05569 75674 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
4663 123.07951 19671
4664 124.06344 40346
4665 124.08718 18832 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
4666 125.07124 54613 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
4667 125.0825 115086 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
4668 126.10277 28501 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
4669 129.03598 19818
4670 130.03105 252134
4671 131.0276 22354
4672 131.03888 1631897 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
4673 139.03265 27241 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
4674 139.09824 52072 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
4675 140.04034 101100
4676 141.03566 33429
4677 141.04825 19469 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
4678 143.06389 91872 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
4679 144.03552 36694
4680 145.05458 227341 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
4681 147.91982 56049
4682 147.93188 52360
4683 147.93575 42677
4684 147.94106 55028
4685 153.07755 94895 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
4686 154.04378 27710 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
4687 155.05132 25496
4688 155.06427 49916 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
4689 156.05936 708006 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
4690 157.04344 120558 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
4691 157.05453 30768 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
4692 168.02261 18988 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
4693 170.07477 29338 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
4694 171.05882 968992 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
4695 171.07022 30976 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
4696 171.08282 34546
4697 172.07808 172693
4698 173.50877 74710
4699 182.03879 33707 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
4700 183.04619 29308
4701 184.05394 333698 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
4702 186.08231 47791
4703 187.10153 1851092 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
4704 215.09644 112225 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
4705
4706 NAME: Prometryne
4707 SCANNUMBER: 2407
4708 RETENTIONTIME: 4.990861
4709 PRECURSORMZ: 242.1439
4710 PRECURSORTYPE: [M+H]+
4711 IONMODE: Positive
4712 SPECTRUMTYPE: Centroid
4713 FORMULA: C10H19N5S
4714 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
4715 INCHI:
4716 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
4717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4718 COLLISIONENERGY:
4719 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4720 INSTRUMENTTYPE: LC-ESI-Orbitrap
4721 IONIZATION: ESI+
4722 LICENSE: CC BY-NC
4723 COMMENT:
4724 Num Peaks: 15
4725 85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4726 91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4727 96.05572 6069758 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
4728 102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4729 110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
4730 110.0716 444450 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
4731 113.0825 1093208 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
4732 116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
4733 138.07761 4951850 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
4734 144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
4735 158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
4736 158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4737 173.50693 425480
4738 186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
4739 200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
4740
4741 NAME: Pyridaben
4742 SCANNUMBER: 8415
4743 RETENTIONTIME: 7.556859
4744 PRECURSORMZ: 365.1459
4745 PRECURSORTYPE: [M+H]+
4746 IONMODE: Positive
4747 SPECTRUMTYPE: Centroid
4748 FORMULA: C19H25N2OClS
4749 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
4750 INCHI:
4751 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
4752 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4753 COLLISIONENERGY:
4754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4755 INSTRUMENTTYPE: LC-ESI-Orbitrap
4756 IONIZATION: ESI+
4757 LICENSE: CC BY-NC
4758 COMMENT:
4759 Num Peaks: 3
4760 147.11726 1746679 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
4761 309.0834 39061400 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
4762 365.14478 6893662 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
4763
4764 NAME: Simetryn
4765 SCANNUMBER: 1608
4766 RETENTIONTIME: 3.75983
4767 PRECURSORMZ: 214.1124
4768 PRECURSORTYPE: [M+H]+
4769 IONMODE: Positive
4770 SPECTRUMTYPE: Centroid
4771 FORMULA: C8H15N5S
4772 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
4773 INCHI:
4774 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
4775 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4776 COLLISIONENERGY:
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4778 INSTRUMENTTYPE: LC-ESI-Orbitrap
4779 IONIZATION: ESI+
4780 LICENSE: CC BY-NC
4781 COMMENT:
4782 Num Peaks: 12
4783 91.03273 299056 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4784 96.05597 10435853 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
4785 102.03746 159989 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4786 113.0825 349517 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
4787 116.0279 6039216 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4788 124.08718 4340512 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
4789 138.07761 424357 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
4790 144.05917 2698291 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
4791 158.04967 123923 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4792 166.10905 576911 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
4793 186.08095 411980 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
4794 214.11266 506708 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
4795
4796 NAME: Sulfentrazone
4797 SCANNUMBER: 2110
4798 RETENTIONTIME: 4.825635
4799 PRECURSORMZ: 386.99
4800 PRECURSORTYPE: [M+H]+
4801 IONMODE: Positive
4802 SPECTRUMTYPE: Centroid
4803 FORMULA: C11H10N4O3Cl2F2S
4804 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
4805 INCHI:
4806 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
4807 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4808 COLLISIONENERGY:
4809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4810 INSTRUMENTTYPE: LC-ESI-Orbitrap
4811 IONIZATION: ESI+
4812 LICENSE: CC BY-NC
4813 COMMENT:
4814 Num Peaks: 48
4815 92.03084 36986 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
4816 109.9793 24541 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
4817 111.99506 13105 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
4818 127.99009 18850 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
4819 136.99023 73690 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
4820 139.00583 127950 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
4821 145.95616 142592 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
4822 146.00066 61013 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
4823 146.96414 17631 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
4824 149.04001 58665 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
4825 155.00107 516575 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
4826 157.95639 179021 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
4827 163.96677 638082 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
4828 172.96719 294246 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
4829 173.50693 15383
4830 173.95125 25670 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
4831 173.97466 222766 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
4832 175.96661 26415 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
4833 178.01723 464585 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
4834 180.03255 13838 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
4835 182.01176 108423 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
4836 186.98276 774653 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
4837 190.97755 43534 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
4838 198.94617 336099 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
4839 200.96233 30494 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
4840 212.00275 22753 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
4841 213.9933 128858 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
4842 218.9523 26640 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
4843 221.02235 12118 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
4844 222.03113 12834 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
4845 223.03876 132014 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
4846 226.96516 14865 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
4847 232.00861 308335 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
4848 245.96388 122236 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
4849 246.97118 31675 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
4850 256.99966 41655 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
4851 258.00772 138182 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
4852 271.01935 68960 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
4853 272.02798 110904
4854 273.035 1123625 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
4855 274.04276 16257
4856 279.98544 298347 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
4857 286.99054 64325 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
4858 287.99789 19349 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
4859 289.03033 15241 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
4860 306.99692 72556 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
4861 308.00412 68794
4862 336.99271 19232 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
4863
4864 NAME: Terbutryn
4865 SCANNUMBER: 2407
4866 RETENTIONTIME: 4.990861
4867 PRECURSORMZ: 242.1439
4868 PRECURSORTYPE: [M+H]+
4869 IONMODE: Positive
4870 SPECTRUMTYPE: Centroid
4871 FORMULA: C10H19N5S
4872 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
4873 INCHI:
4874 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
4875 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4876 COLLISIONENERGY:
4877 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4878 INSTRUMENTTYPE: LC-ESI-Orbitrap
4879 IONIZATION: ESI+
4880 LICENSE: CC BY-NC
4881 COMMENT:
4882 Num Peaks: 15
4883 85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4884 91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4885 96.05572 6069758 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
4886 102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4887 110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
4888 110.0716 444450 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
4889 113.0825 1093208 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
4890 116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4891 138.07761 4951850 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
4892 144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
4893 158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
4894 158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
4895 173.50693 425480
4896 186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
4897 200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
4898
4899 NAME: Thiabendazole
4900 SCANNUMBER: 1232
4901 RETENTIONTIME: 2.44406
4902 PRECURSORMZ: 202.0437
4903 PRECURSORTYPE: [M+H]+
4904 IONMODE: Positive
4905 SPECTRUMTYPE: Centroid
4906 FORMULA: C10H7N3S
4907 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
4908 INCHI:
4909 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
4910 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4911 COLLISIONENERGY:
4912 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4913 INSTRUMENTTYPE: LC-ESI-Orbitrap
4914 IONIZATION: ESI+
4915 LICENSE: CC BY-NC
4916 COMMENT:
4917 Num Peaks: 7
4918 92.0498 482307 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4919 131.06062 3699935 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
4920 143.06068 408061 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
4921 158.07153 301732 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
4922 170.07179 139529 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
4923 175.03255 9873992 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
4924 202.04396 3731232 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
4925
4926 NAME: Thiacloprid
4927 SCANNUMBER: 1685
4928 RETENTIONTIME: 4.159843
4929 PRECURSORMZ: 253.0315
4930 PRECURSORTYPE: [M+H]+
4931 IONMODE: Positive
4932 SPECTRUMTYPE: Centroid
4933 FORMULA: C10H9N4ClS
4934 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
4935 INCHI:
4936 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
4937 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4938 COLLISIONENERGY:
4939 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4940 INSTRUMENTTYPE: LC-ESI-Orbitrap
4941 IONIZATION: ESI+
4942 LICENSE: CC BY-NC
4943 COMMENT:
4944 Num Peaks: 6
4945 90.03403 1177314 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
4946 91.04182 256154 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
4947 98.99973 1052050 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
4948 108.0446 146293
4949 126.01085 11655971 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
4950 144.02113 633179
4951
4952 NAME: Thiamethoxam
4953 SCANNUMBER: 1108
4954 RETENTIONTIME: 2.35524
4955 PRECURSORMZ: 292.0273
4956 PRECURSORTYPE: [M+H]+
4957 IONMODE: Positive
4958 SPECTRUMTYPE: Centroid
4959 FORMULA: C8H10N5O3ClS
4960 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
4961 INCHI:
4962 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
4963 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4964 COLLISIONENERGY:
4965 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4966 INSTRUMENTTYPE: LC-ESI-Orbitrap
4967 IONIZATION: ESI+
4968 LICENSE: CC BY-NC
4969 COMMENT:
4970 Num Peaks: 10
4971 131.96729 856494 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
4972 174.9729 61417 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
4973 180.04681 65222
4974 181.0547 129376 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
4975 210.05699 499700
4976 211.06477 3262623 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
4977 245.02655 33196 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
4978 246.0343 359117
4979 248.02554 112237 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
4980 292.02722 584625 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
4981
4982 NAME: Tricyclazole
4983 SCANNUMBER: 2638
4984 RETENTIONTIME: 5.514598
4985 PRECURSORMZ: 190.0439
4986 PRECURSORTYPE: [M+H]+
4987 IONMODE: Positive
4988 SPECTRUMTYPE: Centroid
4989 FORMULA: C9H7N3S
4990 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
4991 INCHI:
4992 SMILES: Cc1cccc2c1n1cnnc1s2
4993 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4994 COLLISIONENERGY:
4995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4996 INSTRUMENTTYPE: LC-ESI-Orbitrap
4997 IONIZATION: ESI+
4998 LICENSE: CC BY-NC
4999 COMMENT:
5000 Num Peaks: 10
5001 92.0498 1103195 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
5002 109.01101 3220386 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
5003 119.06059 619856 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
5004 127.02138 192273
5005 129.04501 178061 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
5006 130.04021 316945 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
5007 136.02161 16492967 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
5008 137.01691 212259 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
5009 163.03258 14491751 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
5010 190.04391 4390148 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
5011
5012 NAME: Fenarimol
5013 SCANNUMBER: 2801
5014 RETENTIONTIME: 6.876775
5015 PRECURSORMZ: 331.0412
5016 PRECURSORTYPE: [M+H]+
5017 IONMODE: Positive
5018 SPECTRUMTYPE: Centroid
5019 FORMULA: C17H12N2OCl2
5020 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
5021 INCHI:
5022 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5023 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5024 COLLISIONENERGY:
5025 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5026 INSTRUMENTTYPE: LC-ESI-Orbitrap
5027 IONIZATION: ESI+
5028 LICENSE: CC BY-NC
5029 COMMENT:
5030 Num Peaks: 60
5031 129.01041 62692 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5032 138.99483 4713270 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5033 139.00581 348352 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5034 140.02657 87193 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
5035 149.01559 101793 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
5036 156.06877 160067 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
5037 157.07619 145321 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
5038 160.97346 447898
5039 161.97681 363570
5040 164.0265 120667 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
5041 165.07053 109460 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
5042 178.07843 118150 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
5043 183.0555 74353 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
5044 184.06332 56066
5045 185.07138 63091 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
5046 189.07033 2498508 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
5047 192.02161 92048 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
5048 192.04518 47251 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
5049 199.0313 150848 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
5050 200.03886 96007
5051 203.07297 92058
5052 204.08092 678200 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
5053 205.06487 253030 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
5054 205.08929 197254
5055 206.07339 64967 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
5056 212.03918 81877
5057 216.08105 187436 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
5058 217.06558 157687 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
5059 219.0323 135275 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
5060 220.0406 48463
5061 223.03162 1274143 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
5062 224.03886 340107
5063 225.04663 54849 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
5064 231.0923 53552 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
5065 232.07594 380360 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
5066 232.09967 52199
5067 232.99239 244669 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
5068 233.08405 997290
5069 235.00783 124586 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
5070 238.04195 729158 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
5071 240.05751 690775 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
5072 241.04176 517674 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
5073 241.06586 115853
5074 242.08463 143951
5075 243.09258 198185 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
5076 250.04214 378960 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
5077 251.0031 434485 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
5078 251.02657 76166 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
5079 251.05006 585923
5080 252.03401 1565574 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
5081 259.00827 2379846 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
5082 259.08661 47950 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
5083 266.03717 318342 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
5084 267.04504 216878 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
5085 267.06848 215642 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
5086 268.05276 3869425 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
5087 276.03445 91579 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
5088 277.0527 143152 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
5089 278.06161 515869
5090 279.06857 114232 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
5091
5092 NAME: Fenbuconazole
5093 SCANNUMBER: 3202
5094 RETENTIONTIME: 7.045859
5095 PRECURSORMZ: 337.1223
5096 PRECURSORTYPE: [M+H]+
5097 IONMODE: Positive
5098 SPECTRUMTYPE: Centroid
5099 FORMULA: C19H17N4Cl
5100 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
5101 INCHI:
5102 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
5103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5104 COLLISIONENERGY:
5105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5106 INSTRUMENTTYPE: LC-ESI-Orbitrap
5107 IONIZATION: ESI+
5108 LICENSE: CC BY-NC
5109 COMMENT:
5110 Num Peaks: 9
5111 89.03882 491858 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5112 91.05441 1708709 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5113 103.05439 763259 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
5114 125.01532 31583906 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5115 128.062 614101 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
5116 129.07021 1018109 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5117 139.0309 716816 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5118 155.06064 335216 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
5119 163.0309 736285 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
5120
5121 NAME: Fluquinconazole
5122 SCANNUMBER: 3422
5123 RETENTIONTIME: 7.093534
5124 PRECURSORMZ: 376.0173
5125 PRECURSORTYPE: [M+H]+
5126 IONMODE: Positive
5127 SPECTRUMTYPE: Centroid
5128 FORMULA: C16H8N5OCl2F
5129 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
5130 INCHI:
5131 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
5132 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5133 COLLISIONENERGY:
5134 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5135 INSTRUMENTTYPE: LC-ESI-Orbitrap
5136 IONIZATION: ESI+
5137 LICENSE: CC BY-NC
5138 COMMENT:
5139 Num Peaks: 22
5140 108.02471 848273 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
5141 123.99523 983397 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
5142 126.03514 85852 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
5143 158.97679 294325 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
5144 163.03033 1264696 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
5145 181.04097 120423 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
5146 195.05714 105799
5147 243.01224 134077 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
5148 244.01985 783328 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
5149 251.97818 94741 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
5150 272.01474 3792436 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
5151 278.98978 1325774 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
5152 279.97287 100928 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
5153 287.02576 171499
5154 306.98392 7738432 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
5155 313.02911 148350 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
5156 314.03632 96754
5157 324.99539 291864
5158 331.97888 91552 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
5159 339.01056 449848
5160 349.00613 731296 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
5161 349.98984 271485
5162
5163 NAME: Flutriafol
5164 SCANNUMBER: 1408
5165 RETENTIONTIME: 5.240544
5166 PRECURSORMZ: 302.1111
5167 PRECURSORTYPE: [M+H]+
5168 IONMODE: Positive
5169 SPECTRUMTYPE: Centroid
5170 FORMULA: C16H13N3OF2
5171 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
5172 INCHI:
5173 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
5174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5175 COLLISIONENERGY:
5176 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5177 INSTRUMENTTYPE: LC-ESI-Orbitrap
5178 IONIZATION: ESI+
5179 LICENSE: CC BY-NC
5180 COMMENT:
5181 Num Peaks: 11
5182 109.04492 5549990 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
5183 113.03991 603136 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
5184 123.02199 197823
5185 123.02419 14667272 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
5186 123.03517 2231147
5187 137.03973 187845 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
5188 165.06996 216662 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5189 194.05283 196543 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
5190 195.06081 577107 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
5191 214.05884 311976
5192 215.0668 353163 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
5193
5194 NAME: Fuberidazole
5195 SCANNUMBER: 1202
5196 RETENTIONTIME: 2.456748
5197 PRECURSORMZ: 185.0715
5198 PRECURSORTYPE: [M+H]+
5199 IONMODE: Positive
5200 SPECTRUMTYPE: Centroid
5201 FORMULA: C11H8N2O
5202 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
5203 INCHI:
5204 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
5205 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5206 COLLISIONENERGY:
5207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5208 INSTRUMENTTYPE: LC-ESI-Orbitrap
5209 IONIZATION: ESI+
5210 LICENSE: CC BY-NC
5211 COMMENT:
5212 Num Peaks: 15
5213 92.0498 2714348 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
5214 103.05439 924742 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5215 118.05279 1356359 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
5216 119.06059 1561269 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
5217 128.04956 416024 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
5218 129.04501 934098 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
5219 129.05762 1711080 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
5220 130.06528 5627980 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
5221 131.06062 2006719 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
5222 142.05298 1703655
5223 143.06068 769483 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
5224 155.06064 2222038 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
5225 156.06877 35950644 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
5226 157.07619 39653584 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
5227 185.0714 6790632 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
5228
5229 NAME: Cyproconazole_1
5230 SCANNUMBER: 1619
5231 RETENTIONTIME: 6.138374
5232 PRECURSORMZ: 292.122
5233 PRECURSORTYPE: [M+H]+
5234 IONMODE: Positive
5235 SPECTRUMTYPE: Centroid
5236 FORMULA: C15H18N3OCl
5237 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5238 INCHI:
5239 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5240 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5241 COLLISIONENERGY:
5242 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5243 INSTRUMENTTYPE: LC-ESI-Orbitrap
5244 IONIZATION: ESI+
5245 LICENSE: CC BY-NC
5246 COMMENT:
5247 Num Peaks: 4
5248 89.03882 111896 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5249 125.01532 6537308 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5250 138.99483 329090 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5251 139.00581 166501 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5252
5253 NAME: Cyproconazole_2
5254 SCANNUMBER: 1786
5255 RETENTIONTIME: 6.36811
5256 PRECURSORMZ: 292.1225
5257 PRECURSORTYPE: [M+H]+
5258 IONMODE: Positive
5259 SPECTRUMTYPE: Centroid
5260 FORMULA: C15H18N3OCl
5261 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5262 INCHI:
5263 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5265 COLLISIONENERGY:
5266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5267 INSTRUMENTTYPE: LC-ESI-Orbitrap
5268 IONIZATION: ESI+
5269 LICENSE: CC BY-NC
5270 COMMENT:
5271 Num Peaks: 4
5272 89.03882 144933 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5273 125.01532 8553550 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5274 138.99483 403028 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5275 139.00581 198856 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5276
5277 NAME: Diclobutrazol
5278 SCANNUMBER: 2657
5279 RETENTIONTIME: 6.830443
5280 PRECURSORMZ: 328.0983
5281 PRECURSORTYPE: [M+H]+
5282 IONMODE: Positive
5283 SPECTRUMTYPE: Centroid
5284 FORMULA: C15H19N3OCl2
5285 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
5286 INCHI:
5287 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
5288 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5289 COLLISIONENERGY:
5290 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5291 INSTRUMENTTYPE: LC-ESI-Orbitrap
5292 IONIZATION: ESI+
5293 LICENSE: CC BY-NC
5294 COMMENT:
5295 Num Peaks: 11
5296 122.99965 485826 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
5297 125.01532 529574 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
5298 137.01562 496542 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5299 158.97626 45675696 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5300 164.03891 599051
5301 172.9556 1689517 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
5302 172.99223 1044544 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5303 174.97104 486149 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
5304 186.97108 498843 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
5305 190.96622 746907
5306 199.00793 579087 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
5307
5308 NAME: Difenoconazole
5309 SCANNUMBER: 4342
5310 RETENTIONTIME: 7.351549
5311 PRECURSORMZ: 406.0727
5312 PRECURSORTYPE: [M+H]+
5313 IONMODE: Positive
5314 SPECTRUMTYPE: Centroid
5315 FORMULA: C19H17N3O3Cl2
5316 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
5317 INCHI:
5318 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
5319 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5320 COLLISIONENERGY:
5321 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5322 INSTRUMENTTYPE: LC-ESI-Orbitrap
5323 IONIZATION: ESI+
5324 LICENSE: CC BY-NC
5325 COMMENT:
5326 Num Peaks: 13
5327 129.07021 341601 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5328 139.00626 338485 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
5329 141.01048 334473 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5330 152.06247 924840
5331 153.07042 500230 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
5332 181.06517 598188 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
5333 187.03149 1315167 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
5334 188.03915 3752594
5335 215.02702 454036 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
5336 216.03418 363614 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
5337 223.00838 2665156 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
5338 251.0031 32513990 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
5339 264.98291 3756956 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
5340
5341 NAME: Diniconazole
5342 SCANNUMBER: 3119
5343 RETENTIONTIME: 6.999194
5344 PRECURSORMZ: 326.0832
5345 PRECURSORTYPE: [M+H]+
5346 IONMODE: Positive
5347 SPECTRUMTYPE: Centroid
5348 FORMULA: C15H17N3OCl2
5349 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
5350 INCHI:
5351 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
5352 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5353 COLLISIONENERGY:
5354 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5355 INSTRUMENTTYPE: LC-ESI-Orbitrap
5356 IONIZATION: ESI+
5357 LICENSE: CC BY-NC
5358 COMMENT:
5359 Num Peaks: 52
5360 87.0807 115189 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
5361 110.0716 52760 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
5362 123.00002 65949 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
5363 136.00755 116731
5364 137.01562 125799 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5365 141.07028 87788 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5366 143.08594 53581 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
5367 145.0649 52799 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5368 148.08749 54447 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
5369 150.02344 61653
5370 153.07042 57255 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
5371 154.07816 75541
5372 158.97679 4013011 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5373 162.0233 223821
5374 164.03891 43958
5375 165.01022 141964 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
5376 166.0183 79777 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
5377 169.10155 324107 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
5378 170.97658 348553 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
5379 172.95621 929271 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
5380 172.96719 160833 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
5381 172.99223 196389 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
5382 175.0313 83110 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
5383 176.03931 389366
5384 179.02609 125863 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
5385 180.03384 98155 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
5386 182.07175 55824 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
5387 182.97643 126111 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
5388 184.99236 46623 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
5389 185.98766 43685 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
5390 189.0215 81465 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
5391 189.04662 463062 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
5392 190.02985 105876 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
5393 191.02502 124599 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
5394 193.04185 237565 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
5395 196.99208 133380 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
5396 203.03725 47288 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
5397 203.06287 40626 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
5398 204.07076 337511
5399 205.01678 42726 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
5400 207.0574 131489 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
5401 209.9998 62865
5402 216.03247 187324 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
5403 217.0407 287524 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
5404 224.01547 69804
5405 230.04839 54464 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
5406 234.04297 67828 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
5407 240.0096 86885 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
5408 252.00932 126391 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
5409 264.0097 43206 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
5410 270.01987 48934 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
5411 278.02554 102202 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
5412
5413 NAME: Epoxiconazole
5414 SCANNUMBER: 3124
5415 RETENTIONTIME: 6.999194
5416 PRECURSORMZ: 330.0806
5417 PRECURSORTYPE: [M+H]+
5418 IONMODE: Positive
5419 SPECTRUMTYPE: Centroid
5420 FORMULA: C17H13N3OClF
5421 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5422 INCHI:
5423 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5424 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5425 COLLISIONENERGY:
5426 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5427 INSTRUMENTTYPE: LC-ESI-Orbitrap
5428 IONIZATION: ESI+
5429 LICENSE: CC BY-NC
5430 COMMENT:
5431 Num Peaks: 12
5432 91.05464 783917 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5433 101.03878 454726 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
5434 113.01572 623551 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5435 113.04023 604178 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
5436 119.04978 1591248 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
5437 121.04307 362239
5438 121.04521 27069946 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
5439 123.02455 5942544 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
5440 123.03517 2030362
5441 129.04501 7068444 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
5442 138.99483 468356 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5443 141.01048 1219612 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
5444
5445 NAME: Etaconazole
5446 SCANNUMBER: 2581
5447 RETENTIONTIME: 6.802904
5448 PRECURSORMZ: 328.0626
5449 PRECURSORTYPE: [M+H]+
5450 IONMODE: Positive
5451 SPECTRUMTYPE: Centroid
5452 FORMULA: C14H15N3O2Cl2
5453 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
5454 INCHI:
5455 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5456 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5457 COLLISIONENERGY:
5458 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5459 INSTRUMENTTYPE: LC-ESI-Orbitrap
5460 IONIZATION: ESI+
5461 LICENSE: CC BY-NC
5462 COMMENT:
5463 Num Peaks: 10
5464 122.99965 480348 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5465 125.01532 599928 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5466 137.01562 455760 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5467 158.97626 39434140 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5468 164.03891 610435
5469 172.9556 1469728 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
5470 172.99223 970218 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5471 174.97166 597883 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
5472 190.96622 527039 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
5473 199.00793 567443 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
5474
5475 NAME: Ethirimol
5476 SCANNUMBER: 1043
5477 RETENTIONTIME: 2.246086
5478 PRECURSORMZ: 210.1608
5479 PRECURSORTYPE: [M+H]+
5480 IONMODE: Positive
5481 SPECTRUMTYPE: Centroid
5482 FORMULA: C11H19N3O
5483 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
5484 INCHI:
5485 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
5486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5487 COLLISIONENERGY:
5488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5489 INSTRUMENTTYPE: LC-ESI-Orbitrap
5490 IONIZATION: ESI+
5491 LICENSE: CC BY-NC
5492 COMMENT:
5493 Num Peaks: 32
5494 93.07027 325229 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
5495 95.06072 869968 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
5496 95.08585 891568 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
5497 96.0446 781962 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
5498 97.03999 1008744 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
5499 98.06031 16588468 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
5500 105.07019 215544 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5501 107.07314 1858556 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
5502 109.0761 345145 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
5503 110.06044 242964 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
5504 110.0716 341679 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
5505 110.09671 170712 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
5506 111.07922 353713
5507 112.11221 261603 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
5508 114.06642 269861 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
5509 120.081 391118 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
5510 122.07138 761007 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
5511 122.08405 230087
5512 122.09672 693029 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
5513 123.05569 456004 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
5514 124.06344 347297
5515 138.06627 3057256 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
5516 139.07446 2046408
5517 140.10709 14705233 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
5518 150.10286 1256237 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
5519 152.08211 570565 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
5520 165.10242 2897067 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
5521 166.09755 407251 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
5522 167.10577 1091732
5523 182.12912 2661313 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
5524 193.13402 1554662 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
5525 210.15997 2414378 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
5526
5527 NAME: Hexaconazole
5528 SCANNUMBER: 2543
5529 RETENTIONTIME: 6.793731
5530 PRECURSORMZ: 314.0833
5531 PRECURSORTYPE: [M+H]+
5532 IONMODE: Positive
5533 SPECTRUMTYPE: Centroid
5534 FORMULA: C14H17N3OCl2
5535 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
5536 INCHI:
5537 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5538 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5539 COLLISIONENERGY:
5540 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5541 INSTRUMENTTYPE: LC-ESI-Orbitrap
5542 IONIZATION: ESI+
5543 LICENSE: CC BY-NC
5544 COMMENT:
5545 Num Peaks: 16
5546 115.05463 149487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5547 123.00002 104704 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5548 125.0157 1580755 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5549 129.01041 156034 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5550 136.00755 162737
5551 139.00626 458884 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
5552 146.97656 554008 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
5553 149.01559 424582 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
5554 150.02344 1003022
5555 153.01047 351412 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
5556 158.97679 7629371 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5557 170.97658 545468 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
5558 172.99223 112377 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5559 174.97166 740773 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
5560 184.99236 690533 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
5561 188.98734 151249 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
5562
5563 NAME: Ipconazole
5564 SCANNUMBER: 3476
5565 RETENTIONTIME: 7.112235
5566 PRECURSORMZ: 334.1694
5567 PRECURSORTYPE: [M+H]+
5568 IONMODE: Positive
5569 SPECTRUMTYPE: Centroid
5570 FORMULA: C18H24N3OCl
5571 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
5572 INCHI:
5573 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5574 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5575 COLLISIONENERGY:
5576 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5577 INSTRUMENTTYPE: LC-ESI-Orbitrap
5578 IONIZATION: ESI+
5579 LICENSE: CC BY-NC
5580 COMMENT:
5581 Num Peaks: 18
5582 89.03882 79221 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5583 95.08585 152078 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
5584 109.10148 351087 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
5585 115.05463 110112 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
5586 116.06245 125067 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
5587 125.01532 7756546 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5588 128.06239 168573 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
5589 130.078 83461
5590 139.03134 219182 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5591 142.07797 176298
5592 149.01559 120448 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
5593 151.03107 544953 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5594 155.06064 99629 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5595 156.09335 164234
5596 163.0309 672001 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
5597 165.04663 173374 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5598 177.04655 269267 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
5599 191.06258 291856 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
5600
5601 NAME: Metconazole
5602 SCANNUMBER: 3161
5603 RETENTIONTIME: 7.017605
5604 PRECURSORMZ: 320.1538
5605 PRECURSORTYPE: [M+H]+
5606 IONMODE: Positive
5607 SPECTRUMTYPE: Centroid
5608 FORMULA: C17H22N3OCl
5609 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
5610 INCHI:
5611 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
5612 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5613 COLLISIONENERGY:
5614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5615 INSTRUMENTTYPE: LC-ESI-Orbitrap
5616 IONIZATION: ESI+
5617 LICENSE: CC BY-NC
5618 COMMENT:
5619 Num Peaks: 13
5620 95.08585 468079 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
5621 107.08563 155599 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
5622 125.01532 7873925 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5623 128.06239 109318 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
5624 139.0309 414801 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5625 141.07028 83342 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5626 142.07797 413140
5627 151.03107 437268 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5628 156.09335 90865
5629 163.0309 398692 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
5630 165.04663 82686 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5631 177.04655 645875 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
5632 191.06258 194319 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
5633
5634 NAME: Nuarimol
5635 SCANNUMBER: 1883
5636 RETENTIONTIME: 6.452959
5637 PRECURSORMZ: 315.0705
5638 PRECURSORTYPE: [M+H]+
5639 IONMODE: Positive
5640 SPECTRUMTYPE: Centroid
5641 FORMULA: C17H12N2OClF
5642 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
5643 INCHI:
5644 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5645 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5646 COLLISIONENERGY:
5647 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5648 INSTRUMENTTYPE: LC-ESI-Orbitrap
5649 IONIZATION: ESI+
5650 LICENSE: CC BY-NC
5651 COMMENT:
5652 Num Peaks: 59
5653 113.03991 15277 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
5654 123.02419 689099 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
5655 123.03554 68936 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
5656 128.04956 14564 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
5657 129.01041 14843 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5658 133.0451 22041 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
5659 138.99483 1332636 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5660 139.00581 94456 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5661 140.02657 19300 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
5662 146.06032 14189 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
5663 148.05606 39683 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
5664 149.01559 14981 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
5665 155.06064 19858 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5666 156.06824 55221 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
5667 157.07619 36997 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
5668 164.0265 18608 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
5669 175.06673 21221 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
5670 176.05058 19072 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
5671 177.06996 49682 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
5672 183.0555 30209 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
5673 183.06081 88118 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
5674 184.06332 19768
5675 184.06868 59202
5676 196.06854 97299
5677 197.07671 61139 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
5678 203.0621 35166 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
5679 204.06998 19803
5680 204.08092 49291 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
5681 205.06487 29754 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
5682 207.06059 882384 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
5683 208.0686 634275
5684 209.07669 25592 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
5685 217.0218 165488 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
5686 219.03754 41019 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
5687 222.07198 384808 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
5688 223.03162 30017 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
5689 223.0799 43854
5690 224.08748 416242 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
5691 225.07111 247098 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
5692 225.09467 22048
5693 231.03761 14704 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
5694 232.07594 99246 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
5695 234.07179 197210 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
5696 235.032 192527 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
5697 235.05521 28642 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
5698 235.07939 264307
5699 236.06332 486776 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
5700 242.08463 14147
5701 243.03766 1030291 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
5702 250.06654 105369 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
5703 251.07462 143926 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
5704 251.0981 73184 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
5705 252.08234 1413294 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
5706 260.06421 35847 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
5707 261.08243 111553 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
5708 262.0907 121243
5709 263.09796 32958 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
5710 269.04013 16405
5711 270.04846 16960 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
5712
5713 NAME: Paclobutrazol
5714 SCANNUMBER: 1764
5715 RETENTIONTIME: 6.358851
5716 PRECURSORMZ: 294.1362
5717 PRECURSORTYPE: [M+H]+
5718 IONMODE: Positive
5719 SPECTRUMTYPE: Centroid
5720 FORMULA: C15H20N3OCl
5721 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
5722 INCHI:
5723 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
5724 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5725 COLLISIONENERGY:
5726 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5727 INSTRUMENTTYPE: LC-ESI-Orbitrap
5728 IONIZATION: ESI+
5729 LICENSE: CC BY-NC
5730 COMMENT:
5731 Num Peaks: 22
5732 87.0807 394679 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
5733 89.03882 144548 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5734 91.05441 100589 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5735 95.04928 72012 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
5736 102.04659 60868 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5737 103.05439 512214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5738 113.0154 191248 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5739 115.0543 61507 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5740 116.06211 61856 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5741 125.01532 6037114 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5742 126.01882 85997
5743 127.01254 4019573
5744 129.07021 226797 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5745 130.078 602958
5746 137.01562 331896 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
5747 139.0309 780894 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5748 140.99162 137268
5749 141.00285 65567
5750 141.01048 108664 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5751 151.03107 202825 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5752 165.04663 986782 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
5753 173.50876 86407
5754
5755 NAME: Penconazole
5756 SCANNUMBER: 2459
5757 RETENTIONTIME: 6.747501
5758 PRECURSORMZ: 284.0724
5759 PRECURSORTYPE: [M+H]+
5760 IONMODE: Positive
5761 SPECTRUMTYPE: Centroid
5762 FORMULA: C13H15N3Cl2
5763 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
5764 INCHI:
5765 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
5766 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5767 COLLISIONENERGY:
5768 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5769 INSTRUMENTTYPE: LC-ESI-Orbitrap
5770 IONIZATION: ESI+
5771 LICENSE: CC BY-NC
5772 COMMENT:
5773 Num Peaks: 5
5774 102.04659 746383 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5775 122.99965 1405085 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5776 137.01562 2859486 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5777 158.97626 62049868 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5778 172.99223 3885430 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5779
5780 NAME: Propiconazole
5781 SCANNUMBER: 3131
5782 RETENTIONTIME: 6.999194
5783 PRECURSORMZ: 342.0777
5784 PRECURSORTYPE: [M+H]+
5785 IONMODE: Positive
5786 SPECTRUMTYPE: Centroid
5787 FORMULA: C15H17N3O2Cl2
5788 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
5789 INCHI:
5790 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5791 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5792 COLLISIONENERGY:
5793 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5794 INSTRUMENTTYPE: LC-ESI-Orbitrap
5795 IONIZATION: ESI+
5796 LICENSE: CC BY-NC
5797 COMMENT:
5798 Num Peaks: 5
5799 122.99965 303053 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5800 158.97626 24240670 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5801 172.9556 1323126 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
5802 186.97108 391981 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
5803 190.96622 431621 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
5804
5805 NAME: Tebuconazole
5806 SCANNUMBER: 2993
5807 RETENTIONTIME: 6.933391
5808 PRECURSORMZ: 308.1532
5809 PRECURSORTYPE: [M+H]+
5810 IONMODE: Positive
5811 SPECTRUMTYPE: Centroid
5812 FORMULA: C16H22N3OCl
5813 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
5814 INCHI:
5815 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
5816 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5817 COLLISIONENERGY:
5818 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5819 INSTRUMENTTYPE: LC-ESI-Orbitrap
5820 IONIZATION: ESI+
5821 LICENSE: CC BY-NC
5822 COMMENT:
5823 Num Peaks: 15
5824 89.03882 78455 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5825 103.05439 150981 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
5826 115.0543 806550 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5827 116.06211 1104744 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5828 125.01532 7312966 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5829 129.07021 192428 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5830 130.078 394675
5831 133.06488 89665 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
5832 137.01562 81241 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5833 139.0309 552019 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5834 143.06068 143813 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
5835 144.09352 109186 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
5836 151.03107 2225088 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5837 165.04663 474739 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5838 179.0621 93619 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
5839
5840 NAME: Tetraconazole
5841 SCANNUMBER: 1845
5842 RETENTIONTIME: 6.434036
5843 PRECURSORMZ: 372.0302
5844 PRECURSORTYPE: [M+H]+
5845 IONMODE: Positive
5846 SPECTRUMTYPE: Centroid
5847 FORMULA: C13H11N3OCl2F4
5848 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
5849 INCHI:
5850 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
5851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5852 COLLISIONENERGY:
5853 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5854 INSTRUMENTTYPE: LC-ESI-Orbitrap
5855 IONIZATION: ESI+
5856 LICENSE: CC BY-NC
5857 COMMENT:
5858 Num Peaks: 6
5859 115.05463 210733 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5860 149.01559 493803 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
5861 150.02344 1143618 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
5862 158.97679 15780315 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5863 176.96693 301907 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
5864 184.99236 249943 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
5865
5866 NAME: Triflumizole
5867 SCANNUMBER: 2640
5868 RETENTIONTIME: 6.821252
5869 PRECURSORMZ: 346.094
5870 PRECURSORTYPE: [M+H]+
5871 IONMODE: Positive
5872 SPECTRUMTYPE: Centroid
5873 FORMULA: C15H15N3OClF3
5874 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
5875 INCHI:
5876 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
5877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5878 COLLISIONENERGY:
5879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5880 INSTRUMENTTYPE: LC-ESI-Orbitrap
5881 IONIZATION: ESI+
5882 LICENSE: CC BY-NC
5883 COMMENT:
5884 Num Peaks: 2
5885 278.05542 29552484 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
5886 346.09351 955540 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
5887
5888 NAME: Triticonazole
5889 SCANNUMBER: 2549
5890 RETENTIONTIME: 6.793731
5891 PRECURSORMZ: 318.1369
5892 PRECURSORTYPE: [M+H]+
5893 IONMODE: Positive
5894 SPECTRUMTYPE: Centroid
5895 FORMULA: C17H20N3OCl
5896 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
5897 INCHI:
5898 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
5899 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5900 COLLISIONENERGY:
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5902 INSTRUMENTTYPE: LC-ESI-Orbitrap
5903 IONIZATION: ESI+
5904 LICENSE: CC BY-NC
5905 COMMENT:
5906 Num Peaks: 59
5907 89.03882 57349 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5908 91.05464 43853 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5909 95.04953 68354 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
5910 95.08585 78735 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
5911 105.04505 52373 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
5912 105.07019 44975 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
5913 109.06509 75668 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
5914 109.10148 51915 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5915 113.01572 53023 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5916 115.05463 68376 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
5917 123.0806 45319 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
5918 124.08866 67815 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
5919 125.0157 4347652 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5920 127.01254 310325
5921 128.06239 303332 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
5922 130.078 46406
5923 138.99483 44710 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
5924 139.03134 105057 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
5925 141.0033 76537
5926 141.01048 71845 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5927 141.07028 162099 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5928 142.07797 64263
5929 145.0649 84426 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5930 149.01559 164192 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
5931 150.97079 108504
5932 151.01263 78052
5933 151.03107 81877 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
5934 152.0202 168874
5935 152.06247 59642
5936 153.06992 138585 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5937 154.07816 168480
5938 155.00728 52088
5939 155.06064 174636 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5940 155.07307 63253 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
5941 155.08603 105852 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
5942 156.09389 497246
5943 160.97346 52002
5944 161.97681 59631
5945 162.0233 93274
5946 162.97058 1449389 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
5947 163.0309 743940 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
5948 165.04663 51233 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
5949 165.06996 567265 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5950 166.07343 191274
5951 167.0768 126513
5952 167.08606 45824 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
5953 174.97041 93433 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
5954 175.0313 553302 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
5955 176.03931 76155
5956 177.04655 73758 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
5957 178.96568 128779
5958 181.10179 157033 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
5959 185.07611 76498
5960 188.98663 142622
5961 189.04662 686868 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
5962 189.05568 66741
5963 190.04179 48399 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
5964 191.06258 581232 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
5965 196.12456 74697
5966
5967 NAME: Spinetoram L
5968 SCANNUMBER: 3229
5969 RETENTIONTIME: 6.970665
5970 PRECURSORMZ: 760.5021
5971 PRECURSORTYPE: [M+H]+
5972 IONMODE: Positive
5973 SPECTRUMTYPE: Centroid
5974 FORMULA: C43H69NO10
5975 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
5976 INCHI:
5977 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
5978 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5979 COLLISIONENERGY:
5980 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5981 INSTRUMENTTYPE: LC-ESI-Orbitrap
5982 IONIZATION: ESI+
5983 LICENSE: CC BY-NC
5984 COMMENT:
5985 Num Peaks: 21
5986 85.06505 76410 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
5987 87.04429 159491 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
5988 95.04928 101292 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
5989 97.06514 990457 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
5990 98.09655 3217928 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
5991 99.04415 293676 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
5992 99.08067 604833 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
5993 101.06004 88798 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
5994 111.04435 94328 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
5995 115.0755 369305 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
5996 124.11241 164399 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
5997 125.05997 306356 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
5998 127.07556 185334 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
5999 142.12299 6861919 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
6000 157.08623 113064 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
6001 160.13321 150610 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
6002 169.10155 133452 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
6003 173.50752 93996
6004 183.11732 117521 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
6005 211.11166 121662 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
6006 213.09132 89441 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
6007
6008 NAME: Emamectin benzoate
6009 SCANNUMBER: 3373
6010 RETENTIONTIME: 6.999389
6011 PRECURSORMZ: 886.5328
6012 PRECURSORTYPE: [M+H]+
6013 IONMODE: Positive
6014 SPECTRUMTYPE: Centroid
6015 FORMULA: C49H75NO13
6016 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
6017 INCHI:
6018 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
6019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6020 COLLISIONENERGY:
6021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6022 INSTRUMENTTYPE: LC-ESI-Orbitrap
6023 IONIZATION: ESI+
6024 LICENSE: CC BY-NC
6025 COMMENT:
6026 Num Peaks: 11
6027 95.04928 292923 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
6028 98.06031 268499 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
6029 108.08107 688810 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
6030 109.10148 229513 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
6031 114.0916 233366 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
6032 119.08569 201386 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
6033 123.11689 375128 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
6034 126.09174 1876739 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
6035 140.10709 213152 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
6036 158.11794 18414448 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
6037 173.50876 230972
6038
6039 NAME: Fenpropimorph
6040 SCANNUMBER: 1283
6041 RETENTIONTIME: 4.613603
6042 PRECURSORMZ: 304.2642
6043 PRECURSORTYPE: [M+H]+
6044 IONMODE: Positive
6045 SPECTRUMTYPE: Centroid
6046 FORMULA: C20H33NO
6047 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
6048 INCHI:
6049 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
6050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6051 COLLISIONENERGY:
6052 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6053 INSTRUMENTTYPE: LC-ESI-Orbitrap
6054 IONIZATION: ESI+
6055 LICENSE: CC BY-NC
6056 COMMENT:
6057 Num Peaks: 14
6058 91.05441 1025363 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
6059 98.09655 5764430 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
6060 102.09142 427096 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
6061 105.0699 3838997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
6062 107.08563 608609 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
6063 116.10709 2962134 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
6064 117.06997 1187727 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
6065 119.08569 5923314 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
6066 130.1226 4460902 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
6067 132.09351 5501752 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
6068 145.10147 350602 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
6069 147.11678 29169826 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
6070 161.13254 881881 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
6071 304.26379 2555976 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
6072
6073 NAME: Spirodiclofen
6074 SCANNUMBER: 4501
6075 RETENTIONTIME: 7.279784
6076 PRECURSORMZ: 411.1127
6077 PRECURSORTYPE: [M+H]+
6078 IONMODE: Positive
6079 SPECTRUMTYPE: Centroid
6080 FORMULA: C21H24O4Cl2
6081 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
6082 INCHI:
6083 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
6084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6085 COLLISIONENERGY:
6086 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6087 INSTRUMENTTYPE: LC-ESI-Orbitrap
6088 IONIZATION: ESI+
6089 LICENSE: CC BY-NC
6090 COMMENT:
6091 Num Peaks: 3
6092 313.03357 548684
6093 313.03952 12618725 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
6094 411.11246 2380661 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
6095
6096 NAME: Spinosad
6097 SCANNUMBER: 2899
6098 RETENTIONTIME: 6.884336
6099 PRECURSORMZ: 732.4695
6100 PRECURSORTYPE: [M+H]+
6101 IONMODE: Positive
6102 SPECTRUMTYPE: Centroid
6103 FORMULA: C41H65NO10
6104 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
6105 INCHI:
6106 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
6107 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6108 COLLISIONENERGY:
6109 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6110 INSTRUMENTTYPE: LC-ESI-Orbitrap
6111 IONIZATION: ESI+
6112 LICENSE: CC BY-NC
6113 COMMENT:
6114 Num Peaks: 24
6115 85.06505 290872 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
6116 95.08585 281431 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
6117 97.06514 4107321 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
6118 98.09655 11811636 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
6119 99.04415 1980639 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
6120 99.08067 1702591 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
6121 101.05976 1777858 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
6122 113.05991 355791 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
6123 115.0755 428942 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
6124 124.11241 549097 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
6125 125.05997 1372437 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
6126 129.09106 504378 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
6127 142.12299 24420248 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
6128 145.08598 799808 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
6129 155.08551 1085827 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
6130 157.08623 650576 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
6131 160.13321 457492 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
6132 169.10155 538427 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
6133 173.50937 310025
6134 183.08075 246373 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
6135 197.09599 753984 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
6136 199.07574 416158 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
6137 201.0916 354498 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
6138 225.09103 339682 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
6139
6140 NAME: Spirotetramat
6141 SCANNUMBER: 1978
6142 RETENTIONTIME: 6.637813
6143 PRECURSORMZ: 374.1972
6144 PRECURSORTYPE: [M+H]+
6145 IONMODE: Positive
6146 SPECTRUMTYPE: Centroid
6147 FORMULA: C21H27NO5
6148 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
6149 INCHI:
6150 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
6151 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6152 COLLISIONENERGY:
6153 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6154 INSTRUMENTTYPE: LC-ESI-Orbitrap
6155 IONIZATION: ESI+
6156 LICENSE: CC BY-NC
6157 COMMENT:
6158 Num Peaks: 25
6159 117.07031 3145654 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
6160 119.08569 1788706 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
6161 131.08598 559926 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
6162 143.08594 1443391 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
6163 145.06535 755443 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
6164 145.10147 3741174 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
6165 147.08087 660014 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
6166 155.08603 1939864 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
6167 157.10155 488130 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
6168 160.11253 518572 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
6169 169.10155 615151 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
6170 173.06003 2045691 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
6171 173.09608 1047769 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
6172 182.10933 614118
6173 183.11732 922964 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
6174 188.10699 1101991 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
6175 192.09375 469162
6176 197.13313 1231311 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
6177 207.11739 667038 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
6178 216.10236 45921764 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
6179 225.12729 615992 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
6180 244.13345 5845476 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
6181 253.12317 483222 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
6182 270.14972 5260680 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
6183 302.17508 467268 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
6184
6185 NAME: Spinetoram J
6186 SCANNUMBER: 2785
6187 RETENTIONTIME: 6.875065
6188 PRECURSORMZ: 748.4996
6189 PRECURSORTYPE: [M+H]+
6190 IONMODE: Positive
6191 SPECTRUMTYPE: Centroid
6192 FORMULA: C42H69NO10
6193 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
6194 INCHI:
6195 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
6196 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6197 COLLISIONENERGY:
6198 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6199 INSTRUMENTTYPE: LC-ESI-Orbitrap
6200 IONIZATION: ESI+
6201 LICENSE: CC BY-NC
6202 COMMENT:
6203 Num Peaks: 19
6204 87.04429 367892 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
6205 95.04928 288081 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
6206 97.06488 2777411 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
6207 98.09655 8992013 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
6208 99.04415 801171 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
6209 99.08067 1598443 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
6210 111.04435 203657 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
6211 115.0755 975367 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
6212 124.11241 446241 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
6213 125.05997 894301 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
6214 127.07556 507677 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
6215 142.12299 18851726 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
6216 157.08623 430463 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
6217 157.10155 1058798 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
6218 160.13321 524113 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
6219 171.11707 230127 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
6220 199.11194 246050 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
6221 203.10715 581698 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
6222 217.12222 236328 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
6223
6224 NAME: Hydramethylnon
6225 SCANNUMBER: 1646
6226 RETENTIONTIME: 6.67979
6227 PRECURSORMZ: 495.1986
6228 PRECURSORTYPE: [M+H]+
6229 IONMODE: Positive
6230 SPECTRUMTYPE: Centroid
6231 FORMULA: C25H24N4F6
6232 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
6233 INCHI:
6234 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
6235 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6236 COLLISIONENERGY:
6237 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6238 INSTRUMENTTYPE: LC-ESI-Orbitrap
6239 IONIZATION: ESI+
6240 LICENSE: CC BY-NC
6241 COMMENT:
6242 Num Peaks: 48
6243 86.09703 592073 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
6244 97.07668 1102254 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
6245 102.04713 162761 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
6246 109.07671 152336 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
6247 111.09241 210434 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
6248 112.08799 1438576 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
6249 112.1001 1334338
6250 113.10799 1043525 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
6251 126.10352 2018271 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
6252 127.11132 687935
6253 128.1188 2868988 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
6254 151.03604 3123530 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
6255 153.11414 318101 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
6256 159.04243 1900688 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
6257 163.12367 266550 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
6258 169.04726 264978
6259 171.04259 9972201 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
6260 178.04718 949330 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
6261 183.04219 978938 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
6262 196.0376 218268 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
6263 198.05374 693364 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
6264 209.05803 231723 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
6265 213.06461 1076938 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
6266 214.04874 274804
6267 218.05339 138241 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
6268 223.04858 173264 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
6269 225.06474 1428863 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
6270 238.05968 4320120 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
6271 239.08025 155000 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
6272 247.08057 319312 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
6273 253.14586 318558 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
6274 255.08643 272181 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
6275 267.08603 1563035 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
6276 270.13541 250539
6277 281.12677 392614 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
6278 295.14307 440522 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
6279 298.08517 500719 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
6280 298.15424 170519 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
6281 299.09323 317366 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
6282 307.14276 192450 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
6283 323.14941 13337730 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
6284 328.07541 186287 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
6285 334.15344 701456 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
6286 348.08228 404641 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
6287 353.0658 262110
6288 366.07346 193709 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
6289 368.08932 5815862
6290 495.20059 2433116 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
6291
6292 NAME: Aminocarb_1
6293 SCANNUMBER: 742
6294 RETENTIONTIME: 0.8035756
6295 PRECURSORMZ: 209.129
6296 PRECURSORTYPE: [M+H]+
6297 IONMODE: Positive
6298 SPECTRUMTYPE: Centroid
6299 FORMULA: C11H16N2O2
6300 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6301 INCHI:
6302 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6303 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6304 COLLISIONENERGY:
6305 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6306 INSTRUMENTTYPE: LC-ESI-Orbitrap
6307 IONIZATION: ESI+
6308 LICENSE: CC BY-NC
6309 COMMENT:
6310 Num Peaks: 5
6311 120.05733 176701 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
6312 122.06016 1917070 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
6313 136.07611 928093 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
6314 137.08363 8823033 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
6315 152.10725 186336 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
6316
6317 NAME: Aminocarb_2
6318 SCANNUMBER: 1198
6319 RETENTIONTIME: 1.13997
6320 PRECURSORMZ: 209.129
6321 PRECURSORTYPE: [M+H]+
6322 IONMODE: Positive
6323 SPECTRUMTYPE: Centroid
6324 FORMULA: C11H16N2O2
6325 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6326 INCHI:
6327 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6328 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6329 COLLISIONENERGY:
6330 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6331 INSTRUMENTTYPE: LC-ESI-Orbitrap
6332 IONIZATION: ESI+
6333 LICENSE: CC BY-NC
6334 COMMENT:
6335 Num Peaks: 5
6336 120.05733 247123 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
6337 122.06016 2666029 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
6338 136.07611 1253139 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
6339 137.08363 12201258 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
6340 152.10725 242082 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
6341
6342 NAME: Propamocarb_1
6343 SCANNUMBER: 687
6344 RETENTIONTIME: 0.7535679
6345 PRECURSORMZ: 189.1603
6346 PRECURSORTYPE: [M+H]+
6347 IONMODE: Positive
6348 SPECTRUMTYPE: Centroid
6349 FORMULA: C9H20N2O2
6350 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6351 INCHI:
6352 SMILES: CCCOC(=NCCCN(C)C)O
6353 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6354 COLLISIONENERGY:
6355 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6356 INSTRUMENTTYPE: LC-ESI-Orbitrap
6357 IONIZATION: ESI+
6358 LICENSE: CC BY-NC
6359 COMMENT:
6360 Num Peaks: 2
6361 86.0966 201548 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
6362 102.05516 5038638 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
6363
6364 NAME: Propamocarb_2
6365 SCANNUMBER: 1108
6366 RETENTIONTIME: 1.081971
6367 PRECURSORMZ: 189.1603
6368 PRECURSORTYPE: [M+H]+
6369 IONMODE: Positive
6370 SPECTRUMTYPE: Centroid
6371 FORMULA: C9H20N2O2
6372 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6373 INCHI:
6374 SMILES: CCCOC(=NCCCN(C)C)O
6375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6376 COLLISIONENERGY:
6377 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6378 INSTRUMENTTYPE: LC-ESI-Orbitrap
6379 IONIZATION: ESI+
6380 LICENSE: CC BY-NC
6381 COMMENT:
6382 Num Peaks: 2
6383 86.0966 107829 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
6384 102.05516 2507023 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
6385
6386 NAME: Formetanate_1
6387 SCANNUMBER: 711
6388 RETENTIONTIME: 0.7730471
6389 PRECURSORMZ: 222.1239
6390 PRECURSORTYPE: [M+H]+
6391 IONMODE: Positive
6392 SPECTRUMTYPE: Centroid
6393 FORMULA: C11H15N3O2
6394 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6395 INCHI:
6396 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6397 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6398 COLLISIONENERGY:
6399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6400 INSTRUMENTTYPE: LC-ESI-Orbitrap
6401 IONIZATION: ESI+
6402 LICENSE: CC BY-NC
6403 COMMENT:
6404 Num Peaks: 13
6405 93.03365 1796 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
6406 107.04935 1981 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
6407 111.04435 82262 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
6408 118.04142 1927 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
6409 120.04462 150907 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
6410 121.03984 67610 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
6411 122.06016 5909 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
6412 122.75254 1678
6413 150.98424 1930
6414 165.1024 143887 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
6415 173.50876 2616
6416 200.05632 2056
6417 208.52768 2170
6418
6419 NAME: Formetanate_2
6420 SCANNUMBER: 1161
6421 RETENTIONTIME: 1.13043
6422 PRECURSORMZ: 222.1239
6423 PRECURSORTYPE: [M+H]+
6424 IONMODE: Positive
6425 SPECTRUMTYPE: Centroid
6426 FORMULA: C11H15N3O2
6427 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6428 INCHI:
6429 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6430 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6431 COLLISIONENERGY:
6432 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6433 INSTRUMENTTYPE: LC-ESI-Orbitrap
6434 IONIZATION: ESI+
6435 LICENSE: CC BY-NC
6436 COMMENT:
6437 Num Peaks: 15
6438 91.05441 6330 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6439 93.03365 27201 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
6440 107.04935 4024 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
6441 111.04435 131558 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
6442 115.05429 3711 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
6443 117.06996 5571 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
6444 118.04177 4476 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
6445 120.04462 274740 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
6446 121.03984 113412 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
6447 122.06016 7843 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
6448 124.07605 4049 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
6449 135.04427 4178 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
6450 145.06488 3067 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
6451 164.95049 3848
6452 165.1024 263802 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
6453
6454 NAME: Mexacarbate
6455 SCANNUMBER: 1328
6456 RETENTIONTIME: 1.682191
6457 PRECURSORMZ: 223.1443
6458 PRECURSORTYPE: [M+H]+
6459 IONMODE: Positive
6460 SPECTRUMTYPE: Centroid
6461 FORMULA: C12H18N2O2
6462 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
6463 INCHI:
6464 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
6465 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6466 COLLISIONENERGY:
6467 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6468 INSTRUMENTTYPE: LC-ESI-Orbitrap
6469 IONIZATION: ESI+
6470 LICENSE: CC BY-NC
6471 COMMENT:
6472 Num Peaks: 5
6473 134.07283 2632951 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
6474 136.07611 26036728 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
6475 150.092 1572118 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
6476 151.09932 54847764 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
6477 166.12282 1541928 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
6478
6479 NAME: Monceren
6480 SCANNUMBER: 3999
6481 RETENTIONTIME: 7.14553
6482 PRECURSORMZ: 329.1426
6483 PRECURSORTYPE: [M+H]+
6484 IONMODE: Positive
6485 SPECTRUMTYPE: Centroid
6486 FORMULA: C19H21N2OCl
6487 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
6488 INCHI:
6489 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
6490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6491 COLLISIONENERGY:
6492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6493 INSTRUMENTTYPE: LC-ESI-Orbitrap
6494 IONIZATION: ESI+
6495 LICENSE: CC BY-NC
6496 COMMENT:
6497 Num Peaks: 5
6498 89.03881 550831 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
6499 94.06543 635265 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
6500 106.06545 446416 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
6501 125.01307 512150
6502 125.01532 37442116 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
6503
6504 NAME: Desmedipham
6505 SCANNUMBER: 2271
6506 RETENTIONTIME: 6.430396
6507 PRECURSORMZ: 301.1192
6508 PRECURSORTYPE: [M+H]+
6509 IONMODE: Positive
6510 SPECTRUMTYPE: Centroid
6511 FORMULA: C16H16N2O4
6512 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
6513 INCHI:
6514 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
6515 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6516 COLLISIONENERGY:
6517 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6518 INSTRUMENTTYPE: LC-ESI-Orbitrap
6519 IONIZATION: ESI+
6520 LICENSE: CC BY-NC
6521 COMMENT:
6522 Num Peaks: 3
6523 136.03947 1773399 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
6524 154.04993 1002798 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
6525 182.08162 6480130 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
6526
6527 NAME: Phenmedipham
6528 SCANNUMBER: 2458
6529 RETENTIONTIME: 6.570995
6530 PRECURSORMZ: 301.1185
6531 PRECURSORTYPE: [M+H]+
6532 IONMODE: Positive
6533 SPECTRUMTYPE: Centroid
6534 FORMULA: C16H16N2O4
6535 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
6536 INCHI:
6537 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
6538 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6539 COLLISIONENERGY:
6540 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6541 INSTRUMENTTYPE: LC-ESI-Orbitrap
6542 IONIZATION: ESI+
6543 LICENSE: CC BY-NC
6544 COMMENT:
6545 Num Peaks: 2
6546 136.03947 2596929 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
6547 168.06587 7038054 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"