Mercurial > repos > recetox > matchms_split
comparison test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp @ 0:169c72b2ce79 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author | recetox |
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date | Thu, 27 Apr 2023 12:02:44 +0000 |
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-1:000000000000 | 0:169c72b2ce79 |
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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" |