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comparison test-data/convert/harmonized_msp_peakcomments_out.msp @ 5:8147d93d372d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:29:16 +0000
parents 8ae521f89988
children
comparison
equal deleted inserted replaced
4:8ae521f89988 5:8147d93d372d
1 SCANNUMBER: 1161 1 SCANNUMBER: 1161
2 IONMODE: positive 2 IONMODE: positive
3 SPECTRUMTYPE: Centroid 3 SPECTRUMTYPE: Centroid
4 FORMULA: C4H10NO3PS 4 FORMULA: C4H10NO3PS
5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N 5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
6 INCHI:
7 SMILES: COP(=O)(N=C(O)C)SC 6 SMILES: COP(=O)(N=C(O)C)SC
8 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
9 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 8 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
10 IONIZATION: ESI+ 9 IONIZATION: ESI+
11 LICENSE: CC BY-NC 10 LICENSE: CC BY-NC
12 COMMENT:
13 COMPOUND_NAME: Acephate 11 COMPOUND_NAME: Acephate
14 RETENTION_TIME: 1.232997 12 RETENTION_TIME: 1.232997
15 PRECURSOR_MZ: 184.0194 13 PRECURSOR_MZ: 184.0194
16 ADDUCT: [M+H]+ 14 ADDUCT: [M+H]+
17 COLLISION_ENERGY:
18 INSTRUMENT_TYPE: LC-ESI-Orbitrap 15 INSTRUMENT_TYPE: LC-ESI-Orbitrap
19 NUM PEAKS: 16 16 NUM PEAKS: 16
20 90.09368 1128.0 17 90.09368 1128.0
21 93.11512 1241.0 18 93.11512 1241.0
22 95.10279 1118.0 19 95.10279 1118.0
37 SCANNUMBER: 2257 34 SCANNUMBER: 2257
38 IONMODE: positive 35 IONMODE: positive
39 SPECTRUMTYPE: Centroid 36 SPECTRUMTYPE: Centroid
40 FORMULA: C12H11NO2 37 FORMULA: C12H11NO2
41 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N 38 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
42 INCHI:
43 SMILES: CN=C(Oc1cccc2c1cccc2)O 39 SMILES: CN=C(Oc1cccc2c1cccc2)O
44 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 40 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
45 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 41 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
46 IONIZATION: ESI+ 42 IONIZATION: ESI+
47 LICENSE: CC BY-NC 43 LICENSE: CC BY-NC
48 COMMENT:
49 COMPOUND_NAME: Carbaryl 44 COMPOUND_NAME: Carbaryl
50 RETENTION_TIME: 5.259445 45 RETENTION_TIME: 5.259445
51 PRECURSOR_MZ: 202.0863 46 PRECURSOR_MZ: 202.0863
52 ADDUCT: [M+H]+ 47 ADDUCT: [M+H]+
53 COLLISION_ENERGY:
54 INSTRUMENT_TYPE: LC-ESI-Orbitrap 48 INSTRUMENT_TYPE: LC-ESI-Orbitrap
55 NUM PEAKS: 1 49 NUM PEAKS: 1
56 145.06491 1326147.0 "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" 50 145.06491 1326147.0 "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 51
58 SCANNUMBER: 1516 52 SCANNUMBER: 1516
59 IONMODE: positive 53 IONMODE: positive
60 SPECTRUMTYPE: Centroid 54 SPECTRUMTYPE: Centroid
61 FORMULA: C8H16NO5P 55 FORMULA: C8H16NO5P
62 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N 56 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
63 INCHI:
64 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC 57 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
65 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 58 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
66 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 59 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
67 IONIZATION: ESI+ 60 IONIZATION: ESI+
68 LICENSE: CC BY-NC 61 LICENSE: CC BY-NC
69 COMMENT:
70 COMPOUND_NAME: Dicrotophos 62 COMPOUND_NAME: Dicrotophos
71 RETENTION_TIME: 2.025499 63 RETENTION_TIME: 2.025499
72 PRECURSOR_MZ: 238.0844 64 PRECURSOR_MZ: 238.0844
73 ADDUCT: [M+H]+ 65 ADDUCT: [M+H]+
74 COLLISION_ENERGY:
75 INSTRUMENT_TYPE: LC-ESI-Orbitrap 66 INSTRUMENT_TYPE: LC-ESI-Orbitrap
76 NUM PEAKS: 5 67 NUM PEAKS: 5
77 112.074 102027.0 68 112.074 102027.0
78 112.07591 9070987.0 "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" 69 112.07591 9070987.0 "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 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 70 127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
83 SCANNUMBER: 1865 74 SCANNUMBER: 1865
84 IONMODE: positive 75 IONMODE: positive
85 SPECTRUMTYPE: Centroid 76 SPECTRUMTYPE: Centroid
86 FORMULA: C5H12NO3PS2 77 FORMULA: C5H12NO3PS2
87 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N 78 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
88 INCHI:
89 SMILES: CN=C(CSP(=S)(OC)OC)O 79 SMILES: CN=C(CSP(=S)(OC)OC)O
90 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 80 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
91 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 81 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
92 IONIZATION: ESI+ 82 IONIZATION: ESI+
93 LICENSE: CC BY-NC 83 LICENSE: CC BY-NC
94 COMMENT:
95 COMPOUND_NAME: Dimethoate 84 COMPOUND_NAME: Dimethoate
96 RETENTION_TIME: 2.866696 85 RETENTION_TIME: 2.866696
97 PRECURSOR_MZ: 230.0072 86 PRECURSOR_MZ: 230.0072
98 ADDUCT: [M+H]+ 87 ADDUCT: [M+H]+
99 COLLISION_ENERGY:
100 INSTRUMENT_TYPE: LC-ESI-Orbitrap 88 INSTRUMENT_TYPE: LC-ESI-Orbitrap
101 NUM PEAKS: 8 89 NUM PEAKS: 8
102 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" 90 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
103 124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 91 124.98233 183861.0 "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 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" 92 142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
111 SCANNUMBER: 3852 99 SCANNUMBER: 3852
112 IONMODE: positive 100 IONMODE: positive
113 SPECTRUMTYPE: Centroid 101 SPECTRUMTYPE: Centroid
114 FORMULA: C21H22NO4Cl 102 FORMULA: C21H22NO4Cl
115 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N 103 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
116 INCHI:
117 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl 104 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
118 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 105 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
119 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 106 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
120 IONIZATION: ESI+ 107 IONIZATION: ESI+
121 LICENSE: CC BY-NC 108 LICENSE: CC BY-NC
122 COMMENT:
123 COMPOUND_NAME: Dimethomorph 109 COMPOUND_NAME: Dimethomorph
124 RETENTION_TIME: 7.060486 110 RETENTION_TIME: 7.060486
125 PRECURSOR_MZ: 388.1316 111 PRECURSOR_MZ: 388.1316
126 ADDUCT: [M+H]+ 112 ADDUCT: [M+H]+
127 COLLISION_ENERGY:
128 INSTRUMENT_TYPE: LC-ESI-Orbitrap 113 INSTRUMENT_TYPE: LC-ESI-Orbitrap
129 NUM PEAKS: 22 114 NUM PEAKS: 22
130 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" 115 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
131 125.01571 886745.0 "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" 116 125.01571 886745.0 "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 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 117 138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
153 SCANNUMBER: 1009 138 SCANNUMBER: 1009
154 IONMODE: positive 139 IONMODE: positive
155 SPECTRUMTYPE: Centroid 140 SPECTRUMTYPE: Centroid
156 FORMULA: C2H8NO2PS 141 FORMULA: C2H8NO2PS
157 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N 142 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
158 INCHI:
159 SMILES: COP(=O)(SC)N 143 SMILES: COP(=O)(SC)N
160 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
161 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
162 IONIZATION: ESI+ 146 IONIZATION: ESI+
163 LICENSE: CC BY-NC 147 LICENSE: CC BY-NC
164 COMMENT:
165 COMPOUND_NAME: Methamidophos 148 COMPOUND_NAME: Methamidophos
166 RETENTION_TIME: 1.153307 149 RETENTION_TIME: 1.153307
167 PRECURSOR_MZ: 142.0089 150 PRECURSOR_MZ: 142.0089
168 ADDUCT: [M+H]+ 151 ADDUCT: [M+H]+
169 COLLISION_ENERGY:
170 INSTRUMENT_TYPE: LC-ESI-Orbitrap 152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
171 NUM PEAKS: 4 153 NUM PEAKS: 4
172 98.00042 37721.0 154 98.00042 37721.0
173 109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" 155 109.98272 71172.0 "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 2867923.0 156 112.01607 2867923.0
177 SCANNUMBER: 1924 159 SCANNUMBER: 1924
178 IONMODE: positive 160 IONMODE: positive
179 SPECTRUMTYPE: Centroid 161 SPECTRUMTYPE: Centroid
180 FORMULA: C7H13O6P 162 FORMULA: C7H13O6P
181 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N 163 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
182 INCHI:
183 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C 164 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
184 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
185 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
186 IONIZATION: ESI+ 167 IONIZATION: ESI+
187 LICENSE: CC BY-NC 168 LICENSE: CC BY-NC
188 COMMENT:
189 COMPOUND_NAME: Mevinphos 169 COMPOUND_NAME: Mevinphos
190 RETENTION_TIME: 2.876307 170 RETENTION_TIME: 2.876307
191 PRECURSOR_MZ: 225.0525 171 PRECURSOR_MZ: 225.0525
192 ADDUCT: [M+H]+ 172 ADDUCT: [M+H]+
193 COLLISION_ENERGY:
194 INSTRUMENT_TYPE: LC-ESI-Orbitrap 173 INSTRUMENT_TYPE: LC-ESI-Orbitrap
195 NUM PEAKS: 4 174 NUM PEAKS: 4
196 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" 175 99.04416 295529.0 "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 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 176 127.01563 1960973.0 "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 1150190.0 "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" 177 193.02605 1150190.0 "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"
201 SCANNUMBER: 1246 180 SCANNUMBER: 1246
202 IONMODE: positive 181 IONMODE: positive
203 SPECTRUMTYPE: Centroid 182 SPECTRUMTYPE: Centroid
204 FORMULA: C5H12NO4PS 183 FORMULA: C5H12NO4PS
205 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N 184 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
206 INCHI:
207 SMILES: CN=C(CSP(=O)(OC)OC)O 185 SMILES: CN=C(CSP(=O)(OC)OC)O
208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 186 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 187 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
210 IONIZATION: ESI+ 188 IONIZATION: ESI+
211 LICENSE: CC BY-NC 189 LICENSE: CC BY-NC
212 COMMENT:
213 COMPOUND_NAME: Omethoate 190 COMPOUND_NAME: Omethoate
214 RETENTION_TIME: 1.33423 191 RETENTION_TIME: 1.33423
215 PRECURSOR_MZ: 214.0303 192 PRECURSOR_MZ: 214.0303
216 ADDUCT: [M+H]+ 193 ADDUCT: [M+H]+
217 COLLISION_ENERGY:
218 INSTRUMENT_TYPE: LC-ESI-Orbitrap 194 INSTRUMENT_TYPE: LC-ESI-Orbitrap
219 NUM PEAKS: 5 195 NUM PEAKS: 5
220 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" 196 104.01654 86844.0 "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 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" 197 124.98233 194375.0 "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 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 198 127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
226 SCANNUMBER: 5447 202 SCANNUMBER: 5447
227 IONMODE: positive 203 IONMODE: positive
228 SPECTRUMTYPE: Centroid 204 SPECTRUMTYPE: Centroid
229 FORMULA: C16H20O6P2S3 205 FORMULA: C16H20O6P2S3
230 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N 206 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
231 INCHI:
232 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC 207 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
233 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
235 IONIZATION: ESI+ 210 IONIZATION: ESI+
236 LICENSE: CC BY-NC 211 LICENSE: CC BY-NC
237 COMMENT:
238 COMPOUND_NAME: Temephos 212 COMPOUND_NAME: Temephos
239 RETENTION_TIME: 7.736881 213 RETENTION_TIME: 7.736881
240 PRECURSOR_MZ: 466.9978 214 PRECURSOR_MZ: 466.9978
241 ADDUCT: [M+H]+ 215 ADDUCT: [M+H]+
242 COLLISION_ENERGY:
243 INSTRUMENT_TYPE: LC-ESI-Orbitrap 216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
244 NUM PEAKS: 44 217 NUM PEAKS: 44
245 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 218 124.98233 218400.0 "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 124192.0 "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" 219 125.00596 124192.0 "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 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 220 127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
290 SCANNUMBER: 1625 263 SCANNUMBER: 1625
291 IONMODE: positive 264 IONMODE: positive
292 SPECTRUMTYPE: Centroid 265 SPECTRUMTYPE: Centroid
293 FORMULA: C4H8O4Cl3P 266 FORMULA: C4H8O4Cl3P
294 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N 267 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
295 INCHI:
296 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC 268 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
297 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
298 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
299 IONIZATION: ESI+ 271 IONIZATION: ESI+
300 LICENSE: CC BY-NC 272 LICENSE: CC BY-NC
301 COMMENT:
302 COMPOUND_NAME: Trichlorfon 273 COMPOUND_NAME: Trichlorfon
303 RETENTION_TIME: 2.242985 274 RETENTION_TIME: 2.242985
304 PRECURSOR_MZ: 256.9308 275 PRECURSOR_MZ: 256.9308
305 ADDUCT: [M+H]+ 276 ADDUCT: [M+H]+
306 COLLISION_ENERGY:
307 INSTRUMENT_TYPE: LC-ESI-Orbitrap 277 INSTRUMENT_TYPE: LC-ESI-Orbitrap
308 NUM PEAKS: 4 278 NUM PEAKS: 4
309 93.01007 104589.0 279 93.01007 104589.0
310 97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" 280 97.00512 72293.0 "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 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" 281 112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
314 SCANNUMBER: 2002 284 SCANNUMBER: 2002
315 IONMODE: positive 285 IONMODE: positive
316 SPECTRUMTYPE: Centroid 286 SPECTRUMTYPE: Centroid
317 FORMULA: C8H18NO4PS2 287 FORMULA: C8H18NO4PS2
318 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N 288 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
319 INCHI:
320 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O 289 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
321 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 290 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
322 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 291 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
323 IONIZATION: ESI+ 292 IONIZATION: ESI+
324 LICENSE: CC BY-NC 293 LICENSE: CC BY-NC
325 COMMENT:
326 COMPOUND_NAME: Vamidothion 294 COMPOUND_NAME: Vamidothion
327 RETENTION_TIME: 2.914602 295 RETENTION_TIME: 2.914602
328 PRECURSOR_MZ: 288.0491 296 PRECURSOR_MZ: 288.0491
329 ADDUCT: [M+H]+ 297 ADDUCT: [M+H]+
330 COLLISION_ENERGY:
331 INSTRUMENT_TYPE: LC-ESI-Orbitrap 298 INSTRUMENT_TYPE: LC-ESI-Orbitrap
332 NUM PEAKS: 3 299 NUM PEAKS: 3
333 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" 300 118.03215 464396.0 "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 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" 301 146.06366 10321336.0 "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 1456244.0 "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" 302 288.04907 1456244.0 "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"
337 SCANNUMBER: 1209 304 SCANNUMBER: 1209
338 IONMODE: positive 305 IONMODE: positive
339 SPECTRUMTYPE: Centroid 306 SPECTRUMTYPE: Centroid
340 FORMULA: C7H14N2O4S 307 FORMULA: C7H14N2O4S
341 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N 308 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
342 INCHI:
343 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O 309 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 310 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 311 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
346 IONIZATION: ESI+ 312 IONIZATION: ESI+
347 LICENSE: CC BY-NC 313 LICENSE: CC BY-NC
348 COMMENT:
349 COMPOUND_NAME: Aldicarb sulfone 314 COMPOUND_NAME: Aldicarb sulfone
350 RETENTION_TIME: 1.483623 315 RETENTION_TIME: 1.483623
351 PRECURSOR_MZ: 223.075 316 PRECURSOR_MZ: 223.075
352 ADDUCT: [M+H]+ 317 ADDUCT: [M+H]+
353 COLLISION_ENERGY:
354 INSTRUMENT_TYPE: LC-ESI-Orbitrap 318 INSTRUMENT_TYPE: LC-ESI-Orbitrap
355 NUM PEAKS: 9 319 NUM PEAKS: 9
356 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 320 86.06018 763151.0 "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 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 321 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
358 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 322 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
366 SCANNUMBER: 4766 330 SCANNUMBER: 4766
367 IONMODE: positive 331 IONMODE: positive
368 SPECTRUMTYPE: Centroid 332 SPECTRUMTYPE: Centroid
369 FORMULA: C20H30N2O5S 333 FORMULA: C20H30N2O5S
370 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N 334 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
371 INCHI:
372 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C 335 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
373 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 336 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
374 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 337 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
375 IONIZATION: ESI+ 338 IONIZATION: ESI+
376 LICENSE: CC BY-NC 339 LICENSE: CC BY-NC
377 COMMENT:
378 COMPOUND_NAME: Benfuracarb 340 COMPOUND_NAME: Benfuracarb
379 RETENTION_TIME: 7.163228 341 RETENTION_TIME: 7.163228
380 PRECURSOR_MZ: 411.1956 342 PRECURSOR_MZ: 411.1956
381 ADDUCT: [M+H]+ 343 ADDUCT: [M+H]+
382 COLLISION_ENERGY:
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap 344 INSTRUMENT_TYPE: LC-ESI-Orbitrap
384 NUM PEAKS: 22 345 NUM PEAKS: 22
385 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" 346 90.03748 30498.0 "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 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" 347 102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
387 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" 348 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
408 SCANNUMBER: 1209 369 SCANNUMBER: 1209
409 IONMODE: positive 370 IONMODE: positive
410 SPECTRUMTYPE: Centroid 371 SPECTRUMTYPE: Centroid
411 FORMULA: C7H14N2O4S 372 FORMULA: C7H14N2O4S
412 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N 373 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
413 INCHI:
414 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O 374 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
415 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
416 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 376 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
417 IONIZATION: ESI+ 377 IONIZATION: ESI+
418 LICENSE: CC BY-NC 378 LICENSE: CC BY-NC
419 COMMENT:
420 COMPOUND_NAME: Butoxycarboxim 379 COMPOUND_NAME: Butoxycarboxim
421 RETENTION_TIME: 1.483623 380 RETENTION_TIME: 1.483623
422 PRECURSOR_MZ: 223.075 381 PRECURSOR_MZ: 223.075
423 ADDUCT: [M+H]+ 382 ADDUCT: [M+H]+
424 COLLISION_ENERGY:
425 INSTRUMENT_TYPE: LC-ESI-Orbitrap 383 INSTRUMENT_TYPE: LC-ESI-Orbitrap
426 NUM PEAKS: 9 384 NUM PEAKS: 9
427 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" 385 86.06018 763151.0 "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 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 386 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
429 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 387 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
437 SCANNUMBER: 4928 395 SCANNUMBER: 4928
438 IONMODE: positive 396 IONMODE: positive
439 SPECTRUMTYPE: Centroid 397 SPECTRUMTYPE: Centroid
440 FORMULA: C18H26N2O5S 398 FORMULA: C18H26N2O5S
441 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N 399 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
442 INCHI:
443 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C 400 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
444 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 401 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
445 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 402 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
446 IONIZATION: ESI+ 403 IONIZATION: ESI+
447 LICENSE: CC BY-NC 404 LICENSE: CC BY-NC
448 COMMENT:
449 COMPOUND_NAME: Furathiocarb 405 COMPOUND_NAME: Furathiocarb
450 RETENTION_TIME: 7.19165 406 RETENTION_TIME: 7.19165
451 PRECURSOR_MZ: 383.1642 407 PRECURSOR_MZ: 383.1642
452 ADDUCT: [M+H]+ 408 ADDUCT: [M+H]+
453 COLLISION_ENERGY:
454 INSTRUMENT_TYPE: LC-ESI-Orbitrap 409 INSTRUMENT_TYPE: LC-ESI-Orbitrap
455 NUM PEAKS: 49 410 NUM PEAKS: 49
456 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" 411 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
457 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" 412 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
458 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 413 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
506 SCANNUMBER: 3333 461 SCANNUMBER: 3333
507 IONMODE: positive 462 IONMODE: positive
508 SPECTRUMTYPE: Centroid 463 SPECTRUMTYPE: Centroid
509 FORMULA: C10H11N3OS 464 FORMULA: C10H11N3OS
510 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N 465 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
511 INCHI:
512 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O 466 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
513 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
514 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
515 IONIZATION: ESI+ 469 IONIZATION: ESI+
516 LICENSE: CC BY-NC 470 LICENSE: CC BY-NC
517 COMMENT:
518 COMPOUND_NAME: Methabenzthiazuron 471 COMPOUND_NAME: Methabenzthiazuron
519 RETENTION_TIME: 6.711947 472 RETENTION_TIME: 6.711947
520 PRECURSOR_MZ: 222.0702 473 PRECURSOR_MZ: 222.0702
521 ADDUCT: [M+H]+ 474 ADDUCT: [M+H]+
522 COLLISION_ENERGY:
523 INSTRUMENT_TYPE: LC-ESI-Orbitrap 475 INSTRUMENT_TYPE: LC-ESI-Orbitrap
524 NUM PEAKS: 8 476 NUM PEAKS: 8
525 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 477 92.0498 456372.0 "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 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 478 109.01102 367319.0 "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 375280.0 479 123.01394 375280.0
534 SCANNUMBER: 1984 486 SCANNUMBER: 1984
535 IONMODE: positive 487 IONMODE: positive
536 SPECTRUMTYPE: Centroid 488 SPECTRUMTYPE: Centroid
537 FORMULA: C9H16N4OS 489 FORMULA: C9H16N4OS
538 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N 490 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
539 INCHI:
540 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O 491 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 492 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
543 IONIZATION: ESI+ 494 IONIZATION: ESI+
544 LICENSE: CC BY-NC 495 LICENSE: CC BY-NC
545 COMMENT:
546 COMPOUND_NAME: Tebuthiuron 496 COMPOUND_NAME: Tebuthiuron
547 RETENTION_TIME: 4.241355 497 RETENTION_TIME: 4.241355
548 PRECURSOR_MZ: 229.1121 498 PRECURSOR_MZ: 229.1121
549 ADDUCT: [M+H]+ 499 ADDUCT: [M+H]+
550 COLLISION_ENERGY:
551 INSTRUMENT_TYPE: LC-ESI-Orbitrap 500 INSTRUMENT_TYPE: LC-ESI-Orbitrap
552 NUM PEAKS: 9 501 NUM PEAKS: 9
553 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" 502 88.0219 230604.0 "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 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" 503 89.01719 2030070.0 "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 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" 504 101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
563 SCANNUMBER: 2185 512 SCANNUMBER: 2185
564 IONMODE: positive 513 IONMODE: positive
565 SPECTRUMTYPE: Centroid 514 SPECTRUMTYPE: Centroid
566 FORMULA: C9H8N4OS 515 FORMULA: C9H8N4OS
567 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N 516 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
568 INCHI:
569 SMILES: OC(=Nc1ccccc1)Nc1cnns1 517 SMILES: OC(=Nc1ccccc1)Nc1cnns1
570 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
571 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
572 IONIZATION: ESI+ 520 IONIZATION: ESI+
573 LICENSE: CC BY-NC 521 LICENSE: CC BY-NC
574 COMMENT:
575 COMPOUND_NAME: Thidiazuron 522 COMPOUND_NAME: Thidiazuron
576 RETENTION_TIME: 4.909884 523 RETENTION_TIME: 4.909884
577 PRECURSOR_MZ: 221.0497 524 PRECURSOR_MZ: 221.0497
578 ADDUCT: [M+H]+ 525 ADDUCT: [M+H]+
579 COLLISION_ENERGY:
580 INSTRUMENT_TYPE: LC-ESI-Orbitrap 526 INSTRUMENT_TYPE: LC-ESI-Orbitrap
581 NUM PEAKS: 7 527 NUM PEAKS: 7
582 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 528 92.04957 154355.0 "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 188105.0 529 94.0652 188105.0
584 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 530 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
590 SCANNUMBER: 2307 536 SCANNUMBER: 2307
591 IONMODE: positive 537 IONMODE: positive
592 SPECTRUMTYPE: Centroid 538 SPECTRUMTYPE: Centroid
593 FORMULA: C11H15NO2S 539 FORMULA: C11H15NO2S
594 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N 540 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
595 INCHI:
596 SMILES: CCSCc1ccccc1OC(=NC)O 541 SMILES: CCSCc1ccccc1OC(=NC)O
597 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
598 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
599 IONIZATION: ESI+ 544 IONIZATION: ESI+
600 LICENSE: CC BY-NC 545 LICENSE: CC BY-NC
601 COMMENT:
602 COMPOUND_NAME: Ethiofencarb 546 COMPOUND_NAME: Ethiofencarb
603 RETENTION_TIME: 5.074083 547 RETENTION_TIME: 5.074083
604 PRECURSOR_MZ: 226.09 548 PRECURSOR_MZ: 226.09
605 ADDUCT: [M+H]+ 549 ADDUCT: [M+H]+
606 COLLISION_ENERGY:
607 INSTRUMENT_TYPE: LC-ESI-Orbitrap 550 INSTRUMENT_TYPE: LC-ESI-Orbitrap
608 NUM PEAKS: 6 551 NUM PEAKS: 6
609 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 552 95.04929 42106.0 "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 32913.0 553 105.04477 32913.0
611 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" 554 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
616 SCANNUMBER: 2724 559 SCANNUMBER: 2724
617 IONMODE: positive 560 IONMODE: positive
618 SPECTRUMTYPE: Centroid 561 SPECTRUMTYPE: Centroid
619 FORMULA: C11H15NO2S 562 FORMULA: C11H15NO2S
620 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N 563 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
621 INCHI:
622 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O 564 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 565 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 566 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
625 IONIZATION: ESI+ 567 IONIZATION: ESI+
626 LICENSE: CC BY-NC 568 LICENSE: CC BY-NC
627 COMMENT:
628 COMPOUND_NAME: Methiocarb 569 COMPOUND_NAME: Methiocarb
629 RETENTION_TIME: 6.352629 570 RETENTION_TIME: 6.352629
630 PRECURSOR_MZ: 226.0899 571 PRECURSOR_MZ: 226.0899
631 ADDUCT: [M+H]+ 572 ADDUCT: [M+H]+
632 COLLISION_ENERGY:
633 INSTRUMENT_TYPE: LC-ESI-Orbitrap 573 INSTRUMENT_TYPE: LC-ESI-Orbitrap
634 NUM PEAKS: 4 574 NUM PEAKS: 4
635 121.06488 799606.0 "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" 575 121.06488 799606.0 "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 96691.0 "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" 576 122.07284 96691.0 "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 4882474.0 "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" 577 169.06853 4882474.0 "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"
640 SCANNUMBER: 1753 580 SCANNUMBER: 1753
641 IONMODE: positive 581 IONMODE: positive
642 SPECTRUMTYPE: Centroid 582 SPECTRUMTYPE: Centroid
643 FORMULA: C12H15NO3 583 FORMULA: C12H15NO3
644 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N 584 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
645 INCHI:
646 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O 585 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
647 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 586 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
648 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 587 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
649 IONIZATION: ESI+ 588 IONIZATION: ESI+
650 LICENSE: CC BY-NC 589 LICENSE: CC BY-NC
651 COMMENT:
652 COMPOUND_NAME: Carbofuran 590 COMPOUND_NAME: Carbofuran
653 RETENTION_TIME: 4.14677 591 RETENTION_TIME: 4.14677
654 PRECURSOR_MZ: 222.1128 592 PRECURSOR_MZ: 222.1128
655 ADDUCT: [M+H]+ 593 ADDUCT: [M+H]+
656 COLLISION_ENERGY:
657 INSTRUMENT_TYPE: LC-ESI-Orbitrap 594 INSTRUMENT_TYPE: LC-ESI-Orbitrap
658 NUM PEAKS: 10 595 NUM PEAKS: 10
659 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 596 91.05442 804154.0 "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 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 597 95.04929 737907.0 "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 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" 598 105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
670 SCANNUMBER: 4866 607 SCANNUMBER: 4866
671 IONMODE: positive 608 IONMODE: positive
672 SPECTRUMTYPE: Centroid 609 SPECTRUMTYPE: Centroid
673 FORMULA: C15H15N2O2Cl 610 FORMULA: C15H15N2O2Cl
674 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N 611 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
675 INCHI:
676 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C 612 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
677 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 613 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
678 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
679 IONIZATION: ESI+ 615 IONIZATION: ESI+
680 LICENSE: CC BY-NC 616 LICENSE: CC BY-NC
681 COMMENT:
682 COMPOUND_NAME: Chloroxuron 617 COMPOUND_NAME: Chloroxuron
683 RETENTION_TIME: 6.824893 618 RETENTION_TIME: 6.824893
684 PRECURSOR_MZ: 291.09 619 PRECURSOR_MZ: 291.09
685 ADDUCT: [M+H]+ 620 ADDUCT: [M+H]+
686 COLLISION_ENERGY:
687 INSTRUMENT_TYPE: LC-ESI-Orbitrap 621 INSTRUMENT_TYPE: LC-ESI-Orbitrap
688 NUM PEAKS: 34 622 NUM PEAKS: 34
689 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 623 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
690 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 624 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
691 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 625 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
724 SCANNUMBER: 2586 658 SCANNUMBER: 2586
725 IONMODE: positive 659 IONMODE: positive
726 SPECTRUMTYPE: Centroid 660 SPECTRUMTYPE: Centroid
727 FORMULA: C10H13N2OCl 661 FORMULA: C10H13N2OCl
728 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N 662 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
729 INCHI:
730 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C 663 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
731 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
732 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
733 IONIZATION: ESI+ 666 IONIZATION: ESI+
734 LICENSE: CC BY-NC 667 LICENSE: CC BY-NC
735 COMMENT:
736 COMPOUND_NAME: Chlortoluron 668 COMPOUND_NAME: Chlortoluron
737 RETENTION_TIME: 5.193264 669 RETENTION_TIME: 5.193264
738 PRECURSOR_MZ: 213.0795 670 PRECURSOR_MZ: 213.0795
739 ADDUCT: [M+H]+ 671 ADDUCT: [M+H]+
740 COLLISION_ENERGY:
741 INSTRUMENT_TYPE: LC-ESI-Orbitrap 672 INSTRUMENT_TYPE: LC-ESI-Orbitrap
742 NUM PEAKS: 14 673 NUM PEAKS: 14
743 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 674 89.03883 57032.0 "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 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 675 95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
745 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 676 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
758 SCANNUMBER: 2273 689 SCANNUMBER: 2273
759 IONMODE: positive 690 IONMODE: positive
760 SPECTRUMTYPE: Centroid 691 SPECTRUMTYPE: Centroid
761 FORMULA: C11H22N2O 692 FORMULA: C11H22N2O
762 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N 693 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
763 INCHI:
764 SMILES: CN(C(=NC1CCCCCCC1)O)C 694 SMILES: CN(C(=NC1CCCCCCC1)O)C
765 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 695 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
766 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 696 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
767 IONIZATION: ESI+ 697 IONIZATION: ESI+
768 LICENSE: CC BY-NC 698 LICENSE: CC BY-NC
769 COMMENT:
770 COMPOUND_NAME: Cycluron 699 COMPOUND_NAME: Cycluron
771 RETENTION_TIME: 5.00998 700 RETENTION_TIME: 5.00998
772 PRECURSOR_MZ: 199.1809 701 PRECURSOR_MZ: 199.1809
773 ADDUCT: [M+H]+ 702 ADDUCT: [M+H]+
774 COLLISION_ENERGY:
775 INSTRUMENT_TYPE: LC-ESI-Orbitrap 703 INSTRUMENT_TYPE: LC-ESI-Orbitrap
776 NUM PEAKS: 4 704 NUM PEAKS: 4
777 89.07108 1303776.0 "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" 705 89.07108 1303776.0 "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 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" 706 111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
779 147.92079 14411.0 707 147.92079 14411.0
782 SCANNUMBER: 3582 710 SCANNUMBER: 3582
783 IONMODE: positive 711 IONMODE: positive
784 SPECTRUMTYPE: Centroid 712 SPECTRUMTYPE: Centroid
785 FORMULA: C14H21NO4 713 FORMULA: C14H21NO4
786 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N 714 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
787 INCHI:
788 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O 715 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
789 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 716 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
790 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 717 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
791 IONIZATION: ESI+ 718 IONIZATION: ESI+
792 LICENSE: CC BY-NC 719 LICENSE: CC BY-NC
793 COMMENT:
794 COMPOUND_NAME: Diethofencarb 720 COMPOUND_NAME: Diethofencarb
795 RETENTION_TIME: 6.124817 721 RETENTION_TIME: 6.124817
796 PRECURSOR_MZ: 268.1547 722 PRECURSOR_MZ: 268.1547
797 ADDUCT: [M+H]+ 723 ADDUCT: [M+H]+
798 COLLISION_ENERGY:
799 INSTRUMENT_TYPE: LC-ESI-Orbitrap 724 INSTRUMENT_TYPE: LC-ESI-Orbitrap
800 NUM PEAKS: 7 725 NUM PEAKS: 7
801 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" 726 152.07103 98482.0 "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 117586.0 "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" 727 180.06563 117586.0 "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 441784.0 "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" 728 180.10194 441784.0 "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"
809 SCANNUMBER: 5619 734 SCANNUMBER: 5619
810 IONMODE: positive 735 IONMODE: positive
811 SPECTRUMTYPE: Centroid 736 SPECTRUMTYPE: Centroid
812 FORMULA: C14H9N2O2ClF2 737 FORMULA: C14H9N2O2ClF2
813 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N 738 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
814 INCHI:
815 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O 739 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
816 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 740 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
817 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 741 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
818 IONIZATION: ESI+ 742 IONIZATION: ESI+
819 LICENSE: CC BY-NC 743 LICENSE: CC BY-NC
820 COMMENT:
821 COMPOUND_NAME: Diflubenzuron 744 COMPOUND_NAME: Diflubenzuron
822 RETENTION_TIME: 6.959446 745 RETENTION_TIME: 6.959446
823 PRECURSOR_MZ: 311.0396 746 PRECURSOR_MZ: 311.0396
824 ADDUCT: [M+H]+ 747 ADDUCT: [M+H]+
825 COLLISION_ENERGY:
826 INSTRUMENT_TYPE: LC-ESI-Orbitrap 748 INSTRUMENT_TYPE: LC-ESI-Orbitrap
827 NUM PEAKS: 3 749 NUM PEAKS: 3
828 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 750 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
829 158.04167 9035608.0 "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" 751 158.04167 9035608.0 "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 2283440.0 "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" 752 311.03952 2283440.0 "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"
832 SCANNUMBER: 3192 754 SCANNUMBER: 3192
833 IONMODE: positive 755 IONMODE: positive
834 SPECTRUMTYPE: Centroid 756 SPECTRUMTYPE: Centroid
835 FORMULA: C9H10N2OCl2 757 FORMULA: C9H10N2OCl2
836 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N 758 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
837 INCHI:
838 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C 759 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
839 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 760 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
840 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 761 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
841 IONIZATION: ESI+ 762 IONIZATION: ESI+
842 LICENSE: CC BY-NC 763 LICENSE: CC BY-NC
843 COMMENT:
844 COMPOUND_NAME: Diuron 764 COMPOUND_NAME: Diuron
845 RETENTION_TIME: 5.711479 765 RETENTION_TIME: 5.711479
846 PRECURSOR_MZ: 233.0248 766 PRECURSOR_MZ: 233.0248
847 ADDUCT: [M+H]+ 767 ADDUCT: [M+H]+
848 COLLISION_ENERGY:
849 INSTRUMENT_TYPE: LC-ESI-Orbitrap 768 INSTRUMENT_TYPE: LC-ESI-Orbitrap
850 NUM PEAKS: 8 769 NUM PEAKS: 8
851 123.99487 30141.0 "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" 770 123.99487 30141.0 "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 82231.0 "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" 771 125.00295 82231.0 "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 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 772 132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
860 SCANNUMBER: 1320 779 SCANNUMBER: 1320
861 IONMODE: positive 780 IONMODE: positive
862 SPECTRUMTYPE: Centroid 781 SPECTRUMTYPE: Centroid
863 FORMULA: C11H13NO4 782 FORMULA: C11H13NO4
864 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N 783 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
865 INCHI:
866 SMILES: CN=C(Oc1ccccc1C1OCCO1)O 784 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
867 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 785 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
868 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 786 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
869 IONIZATION: ESI+ 787 IONIZATION: ESI+
870 LICENSE: CC BY-NC 788 LICENSE: CC BY-NC
871 COMMENT:
872 COMPOUND_NAME: Dioxacarb 789 COMPOUND_NAME: Dioxacarb
873 RETENTION_TIME: 2.808769 790 RETENTION_TIME: 2.808769
874 PRECURSOR_MZ: 224.092 791 PRECURSOR_MZ: 224.092
875 ADDUCT: [M+H]+ 792 ADDUCT: [M+H]+
876 COLLISION_ENERGY:
877 INSTRUMENT_TYPE: LC-ESI-Orbitrap 793 INSTRUMENT_TYPE: LC-ESI-Orbitrap
878 NUM PEAKS: 6 794 NUM PEAKS: 6
879 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 795 95.04929 26554.0 "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 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" 796 123.04434 805609.0 "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 264649.0 "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" 797 162.05486 264649.0 "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"
886 SCANNUMBER: 1667 802 SCANNUMBER: 1667
887 IONMODE: positive 803 IONMODE: positive
888 SPECTRUMTYPE: Centroid 804 SPECTRUMTYPE: Centroid
889 FORMULA: C11H13NO4 805 FORMULA: C11H13NO4
890 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N 806 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
891 INCHI:
892 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O 807 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
893 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 808 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
894 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
895 IONIZATION: ESI+ 810 IONIZATION: ESI+
896 LICENSE: CC BY-NC 811 LICENSE: CC BY-NC
897 COMMENT:
898 COMPOUND_NAME: Bendiocarb 812 COMPOUND_NAME: Bendiocarb
899 RETENTION_TIME: 4.036841 813 RETENTION_TIME: 4.036841
900 PRECURSOR_MZ: 224.092 814 PRECURSOR_MZ: 224.092
901 ADDUCT: [M+H]+ 815 ADDUCT: [M+H]+
902 COLLISION_ENERGY:
903 INSTRUMENT_TYPE: LC-ESI-Orbitrap 816 INSTRUMENT_TYPE: LC-ESI-Orbitrap
904 NUM PEAKS: 4 817 NUM PEAKS: 4
905 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" 818 109.02843 576717.0 "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 2075283.0 "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" 819 167.07042 2075283.0 "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 50305.0 "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" 820 224.092 50305.0 "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"
910 SCANNUMBER: 2735 823 SCANNUMBER: 2735
911 IONMODE: positive 824 IONMODE: positive
912 SPECTRUMTYPE: Centroid 825 SPECTRUMTYPE: Centroid
913 FORMULA: C12H17NO2 826 FORMULA: C12H17NO2
914 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N 827 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
915 INCHI:
916 SMILES: CCC(c1ccccc1OC(=NC)O)C 828 SMILES: CCC(c1ccccc1OC(=NC)O)C
917 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 829 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
918 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 830 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
919 IONIZATION: ESI+ 831 IONIZATION: ESI+
920 LICENSE: CC BY-NC 832 LICENSE: CC BY-NC
921 COMMENT:
922 COMPOUND_NAME: Fenobucarb 833 COMPOUND_NAME: Fenobucarb
923 RETENTION_TIME: 5.279047 834 RETENTION_TIME: 5.279047
924 PRECURSOR_MZ: 208.1339 835 PRECURSOR_MZ: 208.1339
925 ADDUCT: [M+H]+ 836 ADDUCT: [M+H]+
926 COLLISION_ENERGY:
927 INSTRUMENT_TYPE: LC-ESI-Orbitrap 837 INSTRUMENT_TYPE: LC-ESI-Orbitrap
928 NUM PEAKS: 5 838 NUM PEAKS: 5
929 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 839 95.04929 2304002.0 "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 339052.0 "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" 840 151.1118 339052.0 "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 1283617.0 "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" 841 152.07103 1283617.0 "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"
935 SCANNUMBER: 7794 845 SCANNUMBER: 7794
936 IONMODE: positive 846 IONMODE: positive
937 SPECTRUMTYPE: Centroid 847 SPECTRUMTYPE: Centroid
938 FORMULA: C21H11N2O3ClF6 848 FORMULA: C21H11N2O3ClF6
939 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N 849 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
940 INCHI:
941 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O 850 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 852 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
944 IONIZATION: ESI+ 853 IONIZATION: ESI+
945 LICENSE: CC BY-NC 854 LICENSE: CC BY-NC
946 COMMENT:
947 COMPOUND_NAME: Flufenoxuron 855 COMPOUND_NAME: Flufenoxuron
948 RETENTION_TIME: 7.258582 856 RETENTION_TIME: 7.258582
949 PRECURSOR_MZ: 489.044 857 PRECURSOR_MZ: 489.044
950 ADDUCT: [M+H]+ 858 ADDUCT: [M+H]+
951 COLLISION_ENERGY:
952 INSTRUMENT_TYPE: LC-ESI-Orbitrap 859 INSTRUMENT_TYPE: LC-ESI-Orbitrap
953 NUM PEAKS: 9 860 NUM PEAKS: 9
954 140.03102 198040.0 "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" 861 140.03102 198040.0 "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 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 862 141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
956 141.02489 125031.0 863 141.02489 125031.0
964 SCANNUMBER: 1879 871 SCANNUMBER: 1879
965 IONMODE: positive 872 IONMODE: positive
966 SPECTRUMTYPE: Centroid 873 SPECTRUMTYPE: Centroid
967 FORMULA: C10H11N2OF3 874 FORMULA: C10H11N2OF3
968 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N 875 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
969 INCHI:
970 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C 876 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 878 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
973 IONIZATION: ESI+ 879 IONIZATION: ESI+
974 LICENSE: CC BY-NC 880 LICENSE: CC BY-NC
975 COMMENT:
976 COMPOUND_NAME: Fluometuron 881 COMPOUND_NAME: Fluometuron
977 RETENTION_TIME: 4.295248 882 RETENTION_TIME: 4.295248
978 PRECURSOR_MZ: 233.0903 883 PRECURSOR_MZ: 233.0903
979 ADDUCT: [M+H]+ 884 ADDUCT: [M+H]+
980 COLLISION_ENERGY:
981 INSTRUMENT_TYPE: LC-ESI-Orbitrap 885 INSTRUMENT_TYPE: LC-ESI-Orbitrap
982 NUM PEAKS: 14 886 NUM PEAKS: 14
983 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" 887 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
984 140.03056 412576.0 "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" 888 140.03056 412576.0 "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 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" 889 141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
998 SCANNUMBER: 3521 902 SCANNUMBER: 3521
999 IONMODE: positive 903 IONMODE: positive
1000 SPECTRUMTYPE: Centroid 904 SPECTRUMTYPE: Centroid
1001 FORMULA: C12H10N3OCl 905 FORMULA: C12H10N3OCl
1002 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N 906 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
1003 INCHI:
1004 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl 907 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
1005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 908 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 909 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1007 IONIZATION: ESI+ 910 IONIZATION: ESI+
1008 LICENSE: CC BY-NC 911 LICENSE: CC BY-NC
1009 COMMENT:
1010 COMPOUND_NAME: Forchlorfenuron 912 COMPOUND_NAME: Forchlorfenuron
1011 RETENTION_TIME: 6.068144 913 RETENTION_TIME: 6.068144
1012 PRECURSOR_MZ: 248.0593 914 PRECURSOR_MZ: 248.0593
1013 ADDUCT: [M+H]+ 915 ADDUCT: [M+H]+
1014 COLLISION_ENERGY:
1015 INSTRUMENT_TYPE: LC-ESI-Orbitrap 916 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1016 NUM PEAKS: 6 917 NUM PEAKS: 6
1017 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" 918 93.04498 1144138.0 "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 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 919 94.06544 222850.0 "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 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" 920 111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
1024 SCANNUMBER: 1109 925 SCANNUMBER: 1109
1025 IONMODE: positive 926 IONMODE: positive
1026 SPECTRUMTYPE: Centroid 927 SPECTRUMTYPE: Centroid
1027 FORMULA: C12H15NO4 928 FORMULA: C12H15NO4
1028 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N 929 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
1029 INCHI:
1030 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O 930 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
1031 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1032 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1033 IONIZATION: ESI+ 933 IONIZATION: ESI+
1034 LICENSE: CC BY-NC 934 LICENSE: CC BY-NC
1035 COMMENT:
1036 COMPOUND_NAME: 3-Hydroxycarbofuran 935 COMPOUND_NAME: 3-Hydroxycarbofuran
1037 RETENTION_TIME: 2.534817 936 RETENTION_TIME: 2.534817
1038 PRECURSOR_MZ: 238.1075 937 PRECURSOR_MZ: 238.1075
1039 ADDUCT: [M+H]+ 938 ADDUCT: [M+H]+
1040 COLLISION_ENERGY:
1041 INSTRUMENT_TYPE: LC-ESI-Orbitrap 939 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1042 NUM PEAKS: 7 940 NUM PEAKS: 7
1043 135.08051 61121.0 "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" 941 135.08051 61121.0 "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 1270756.0 "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" 942 163.07562 1270756.0 "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 3459316.0 "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" 943 181.08611 3459316.0 "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"
1051 SCANNUMBER: 7519 949 SCANNUMBER: 7519
1052 IONMODE: positive 950 IONMODE: positive
1053 SPECTRUMTYPE: Centroid 951 SPECTRUMTYPE: Centroid
1054 FORMULA: C22H17N3O7ClF3 952 FORMULA: C22H17N3O7ClF3
1055 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N 953 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
1056 INCHI:
1057 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F 954 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
1058 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 955 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1059 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 956 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1060 IONIZATION: ESI+ 957 IONIZATION: ESI+
1061 LICENSE: CC BY-NC 958 LICENSE: CC BY-NC
1062 COMMENT:
1063 COMPOUND_NAME: Indoxacarb 959 COMPOUND_NAME: Indoxacarb
1064 RETENTION_TIME: 7.23968 960 RETENTION_TIME: 7.23968
1065 PRECURSOR_MZ: 528.0795 961 PRECURSOR_MZ: 528.0795
1066 ADDUCT: [M+H]+ 962 ADDUCT: [M+H]+
1067 COLLISION_ENERGY:
1068 INSTRUMENT_TYPE: LC-ESI-Orbitrap 963 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1069 NUM PEAKS: 38 964 NUM PEAKS: 38
1070 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 965 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
1071 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" 966 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
1072 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 967 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
1109 SCANNUMBER: 3798 1004 SCANNUMBER: 3798
1110 IONMODE: positive 1005 IONMODE: positive
1111 SPECTRUMTYPE: Centroid 1006 SPECTRUMTYPE: Centroid
1112 FORMULA: C18H28N2O3 1007 FORMULA: C18H28N2O3
1113 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N 1008 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
1114 INCHI:
1115 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C 1009 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1116 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1010 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1117 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1118 IONIZATION: ESI+ 1012 IONIZATION: ESI+
1119 LICENSE: CC BY-NC 1013 LICENSE: CC BY-NC
1120 COMMENT:
1121 COMPOUND_NAME: Iprovalicarb 1014 COMPOUND_NAME: Iprovalicarb
1122 RETENTION_TIME: 6.291288 1015 RETENTION_TIME: 6.291288
1123 PRECURSOR_MZ: 321.218 1016 PRECURSOR_MZ: 321.218
1124 ADDUCT: [M+H]+ 1017 ADDUCT: [M+H]+
1125 COLLISION_ENERGY:
1126 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1127 NUM PEAKS: 9 1019 NUM PEAKS: 9
1128 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" 1020 116.07085 2061421.0 "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 213026.0 "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" 1021 117.10262 213026.0 "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 8088768.0 "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" 1022 119.0857 8088768.0 "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"
1138 SCANNUMBER: 2221 1030 SCANNUMBER: 2221
1139 IONMODE: positive 1031 IONMODE: positive
1140 SPECTRUMTYPE: Centroid 1032 SPECTRUMTYPE: Centroid
1141 FORMULA: C12H18N2O 1033 FORMULA: C12H18N2O
1142 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N 1034 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1143 INCHI:
1144 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C 1035 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
1145 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1036 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1147 IONIZATION: ESI+ 1038 IONIZATION: ESI+
1148 LICENSE: CC BY-NC 1039 LICENSE: CC BY-NC
1149 COMMENT:
1150 COMPOUND_NAME: Isoproturon 1040 COMPOUND_NAME: Isoproturon
1151 RETENTION_TIME: 4.953308 1041 RETENTION_TIME: 4.953308
1152 PRECURSOR_MZ: 207.1494 1042 PRECURSOR_MZ: 207.1494
1153 ADDUCT: [M+H]+ 1043 ADDUCT: [M+H]+
1154 COLLISION_ENERGY:
1155 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1156 NUM PEAKS: 27 1045 NUM PEAKS: 27
1157 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1046 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1158 92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1047 92.04957 254047.0 "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 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1048 93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1185 SCANNUMBER: 3991 1074 SCANNUMBER: 3991
1186 IONMODE: positive 1075 IONMODE: positive
1187 SPECTRUMTYPE: Centroid 1076 SPECTRUMTYPE: Centroid
1188 FORMULA: C9H10N2O2Cl2 1077 FORMULA: C9H10N2O2Cl2
1189 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N 1078 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
1190 INCHI:
1191 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C 1079 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1192 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1193 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1194 IONIZATION: ESI+ 1082 IONIZATION: ESI+
1195 LICENSE: CC BY-NC 1083 LICENSE: CC BY-NC
1196 COMMENT:
1197 COMPOUND_NAME: Linuron 1084 COMPOUND_NAME: Linuron
1198 RETENTION_TIME: 6.428301 1085 RETENTION_TIME: 6.428301
1199 PRECURSOR_MZ: 249.0202 1086 PRECURSOR_MZ: 249.0202
1200 ADDUCT: [M+H]+ 1087 ADDUCT: [M+H]+
1201 COLLISION_ENERGY:
1202 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1203 NUM PEAKS: 17 1089 NUM PEAKS: 17
1204 123.99524 160993.0 "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" 1090 123.99524 160993.0 "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 934482.0 "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" 1091 125.00295 934482.0 "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 53171.0 "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" 1092 126.01085 53171.0 "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"
1222 SCANNUMBER: 2948 1108 SCANNUMBER: 2948
1223 IONMODE: positive 1109 IONMODE: positive
1224 SPECTRUMTYPE: Centroid 1110 SPECTRUMTYPE: Centroid
1225 FORMULA: C9H11N2O2Br 1111 FORMULA: C9H11N2O2Br
1226 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N 1112 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
1227 INCHI:
1228 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C 1113 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
1229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1114 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1115 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1231 IONIZATION: ESI+ 1116 IONIZATION: ESI+
1232 LICENSE: CC BY-NC 1117 LICENSE: CC BY-NC
1233 COMMENT:
1234 COMPOUND_NAME: Metobromuron 1118 COMPOUND_NAME: Metobromuron
1235 RETENTION_TIME: 5.555997 1119 RETENTION_TIME: 5.555997
1236 PRECURSOR_MZ: 259.0081 1120 PRECURSOR_MZ: 259.0081
1237 ADDUCT: [M+H]+ 1121 ADDUCT: [M+H]+
1238 COLLISION_ENERGY:
1239 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1240 NUM PEAKS: 15 1123 NUM PEAKS: 15
1241 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 1124 90.03403 60649.0 "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 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 1125 91.04183 2389714.0 "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 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1126 92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1257 SCANNUMBER: 2345 1140 SCANNUMBER: 2345
1258 IONMODE: positive 1141 IONMODE: positive
1259 SPECTRUMTYPE: Centroid 1142 SPECTRUMTYPE: Centroid
1260 FORMULA: C9H11N2O2Cl 1143 FORMULA: C9H11N2O2Cl
1261 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N 1144 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
1262 INCHI:
1263 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C 1145 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
1264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1265 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1266 IONIZATION: ESI+ 1148 IONIZATION: ESI+
1267 LICENSE: CC BY-NC 1149 LICENSE: CC BY-NC
1268 COMMENT:
1269 COMPOUND_NAME: Monolinuron 1150 COMPOUND_NAME: Monolinuron
1270 RETENTION_TIME: 5.086284 1151 RETENTION_TIME: 5.086284
1271 PRECURSOR_MZ: 215.0587 1152 PRECURSOR_MZ: 215.0587
1272 ADDUCT: [M+H]+ 1153 ADDUCT: [M+H]+
1273 COLLISION_ENERGY:
1274 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1275 NUM PEAKS: 16 1155 NUM PEAKS: 16
1276 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 1156 90.03403 245033.0 "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 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 1157 91.04183 266487.0 "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 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1158 92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1293 SCANNUMBER: 6056 1173 SCANNUMBER: 6056
1294 IONMODE: positive 1174 IONMODE: positive
1295 SPECTRUMTYPE: Centroid 1175 SPECTRUMTYPE: Centroid
1296 FORMULA: C17H19NO4 1176 FORMULA: C17H19NO4
1297 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N 1177 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
1298 INCHI:
1299 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O 1178 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1300 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1301 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1302 IONIZATION: ESI+ 1181 IONIZATION: ESI+
1303 LICENSE: CC BY-NC 1182 LICENSE: CC BY-NC
1304 COMMENT:
1305 COMPOUND_NAME: Fenoxycarb 1183 COMPOUND_NAME: Fenoxycarb
1306 RETENTION_TIME: 7.007411 1184 RETENTION_TIME: 7.007411
1307 PRECURSOR_MZ: 302.1392 1185 PRECURSOR_MZ: 302.1392
1308 ADDUCT: [M+H]+ 1186 ADDUCT: [M+H]+
1309 COLLISION_ENERGY:
1310 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1311 NUM PEAKS: 4 1188 NUM PEAKS: 4
1312 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" 1189 88.03963 3398675.0 "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 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" 1190 116.07085 7870537.0 "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 3714539.0 "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" 1191 256.09756 3714539.0 "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"
1317 SCANNUMBER: 1173 1194 SCANNUMBER: 1173
1318 IONMODE: positive 1195 IONMODE: positive
1319 SPECTRUMTYPE: Centroid 1196 SPECTRUMTYPE: Centroid
1320 FORMULA: C9H12N2O 1197 FORMULA: C9H12N2O
1321 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N 1198 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1322 INCHI:
1323 SMILES: CN(C(=Nc1ccccc1)O)C 1199 SMILES: CN(C(=Nc1ccccc1)O)C
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1200 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1201 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1326 IONIZATION: ESI+ 1202 IONIZATION: ESI+
1327 LICENSE: CC BY-NC 1203 LICENSE: CC BY-NC
1328 COMMENT:
1329 COMPOUND_NAME: Fenuron 1204 COMPOUND_NAME: Fenuron
1330 RETENTION_TIME: 2.603287 1205 RETENTION_TIME: 2.603287
1331 PRECURSOR_MZ: 165.1026 1206 PRECURSOR_MZ: 165.1026
1332 ADDUCT: [M+H]+ 1207 ADDUCT: [M+H]+
1333 COLLISION_ENERGY:
1334 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1335 NUM PEAKS: 8 1209 NUM PEAKS: 8
1336 90.94795 13666.0 1210 90.94795 13666.0
1337 92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1211 92.04957 465012.0 "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 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1212 93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1345 SCANNUMBER: 2001 1219 SCANNUMBER: 2001
1346 IONMODE: positive 1220 IONMODE: positive
1347 SPECTRUMTYPE: Centroid 1221 SPECTRUMTYPE: Centroid
1348 FORMULA: C11H15NO2 1222 FORMULA: C11H15NO2
1349 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N 1223 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
1350 INCHI:
1351 SMILES: CN=C(Oc1ccccc1C(C)C)O 1224 SMILES: CN=C(Oc1ccccc1C(C)C)O
1352 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1225 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1353 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1226 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1354 IONIZATION: ESI+ 1227 IONIZATION: ESI+
1355 LICENSE: CC BY-NC 1228 LICENSE: CC BY-NC
1356 COMMENT:
1357 COMPOUND_NAME: Isoprocarb 1229 COMPOUND_NAME: Isoprocarb
1358 RETENTION_TIME: 4.552796 1230 RETENTION_TIME: 4.552796
1359 PRECURSOR_MZ: 194.1181 1231 PRECURSOR_MZ: 194.1181
1360 ADDUCT: [M+H]+ 1232 ADDUCT: [M+H]+
1361 COLLISION_ENERGY:
1362 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1363 NUM PEAKS: 4 1234 NUM PEAKS: 4
1364 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 1235 95.04929 1741248.0 "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 1255669.0 "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" 1236 137.09615 1255669.0 "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 658146.0 "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" 1237 152.07103 658146.0 "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"
1369 SCANNUMBER: 8910 1240 SCANNUMBER: 8910
1370 IONMODE: positive 1241 IONMODE: positive
1371 SPECTRUMTYPE: Centroid 1242 SPECTRUMTYPE: Centroid
1372 FORMULA: C19H18N3O4Cl 1243 FORMULA: C19H18N3O4Cl
1373 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N 1244 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
1374 INCHI:
1375 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC 1245 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1376 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1246 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1377 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1247 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1378 IONIZATION: ESI+ 1248 IONIZATION: ESI+
1379 LICENSE: CC BY-NC 1249 LICENSE: CC BY-NC
1380 COMMENT:
1381 COMPOUND_NAME: Pyraclostrobin 1250 COMPOUND_NAME: Pyraclostrobin
1382 RETENTION_TIME: 7.421628 1251 RETENTION_TIME: 7.421628
1383 PRECURSOR_MZ: 388.107 1252 PRECURSOR_MZ: 388.107
1384 ADDUCT: [M+H]+ 1253 ADDUCT: [M+H]+
1385 COLLISION_ENERGY:
1386 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1387 NUM PEAKS: 11 1255 NUM PEAKS: 11
1388 162.0554 983545.0 "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" 1256 162.0554 983545.0 "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 1950324.0 "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" 1257 163.06332 1950324.0 "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 4818863.0 "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" 1258 164.07108 4818863.0 "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"
1400 SCANNUMBER: 3358 1268 SCANNUMBER: 3358
1401 IONMODE: positive 1269 IONMODE: positive
1402 SPECTRUMTYPE: Centroid 1270 SPECTRUMTYPE: Centroid
1403 FORMULA: C14H20N2O 1271 FORMULA: C14H20N2O
1404 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N 1272 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1405 INCHI:
1406 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O 1273 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1274 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1409 IONIZATION: ESI+ 1276 IONIZATION: ESI+
1410 LICENSE: CC BY-NC 1277 LICENSE: CC BY-NC
1411 COMMENT:
1412 COMPOUND_NAME: Siduron_1 1278 COMPOUND_NAME: Siduron_1
1413 RETENTION_TIME: 5.922128 1279 RETENTION_TIME: 5.922128
1414 PRECURSOR_MZ: 233.1652 1280 PRECURSOR_MZ: 233.1652
1415 ADDUCT: [M+H]+ 1281 ADDUCT: [M+H]+
1416 COLLISION_ENERGY:
1417 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1418 NUM PEAKS: 8 1283 NUM PEAKS: 8
1419 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1284 92.0498 933541.0 "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 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1285 93.0575 170423.0 "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 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 1286 94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
1428 SCANNUMBER: 3451 1293 SCANNUMBER: 3451
1429 IONMODE: positive 1294 IONMODE: positive
1430 SPECTRUMTYPE: Centroid 1295 SPECTRUMTYPE: Centroid
1431 FORMULA: C14H20N2O 1296 FORMULA: C14H20N2O
1432 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N 1297 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1433 INCHI:
1434 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O 1298 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1435 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1436 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1437 IONIZATION: ESI+ 1301 IONIZATION: ESI+
1438 LICENSE: CC BY-NC 1302 LICENSE: CC BY-NC
1439 COMMENT:
1440 COMPOUND_NAME: Siduron_2 1303 COMPOUND_NAME: Siduron_2
1441 RETENTION_TIME: 6.048454 1304 RETENTION_TIME: 6.048454
1442 PRECURSOR_MZ: 233.1654 1305 PRECURSOR_MZ: 233.1654
1443 ADDUCT: [M+H]+ 1306 ADDUCT: [M+H]+
1444 COLLISION_ENERGY:
1445 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1446 NUM PEAKS: 8 1308 NUM PEAKS: 8
1447 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1309 92.04957 227079.0 "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 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1310 93.0575 48287.0 "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 3308508.0 1311 94.06519 3308508.0
1456 SCANNUMBER: 6489 1318 SCANNUMBER: 6489
1457 IONMODE: positive 1319 IONMODE: positive
1458 SPECTRUMTYPE: Centroid 1320 SPECTRUMTYPE: Centroid
1459 FORMULA: C12H16NOClS 1321 FORMULA: C12H16NOClS
1460 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N 1322 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
1461 INCHI:
1462 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC 1323 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
1463 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1464 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1465 IONIZATION: ESI+ 1326 IONIZATION: ESI+
1466 LICENSE: CC BY-NC 1327 LICENSE: CC BY-NC
1467 COMMENT:
1468 COMPOUND_NAME: Thiobencarb 1328 COMPOUND_NAME: Thiobencarb
1469 RETENTION_TIME: 7.094566 1329 RETENTION_TIME: 7.094566
1470 PRECURSOR_MZ: 258.0717 1330 PRECURSOR_MZ: 258.0717
1471 ADDUCT: [M+H]+ 1331 ADDUCT: [M+H]+
1472 COLLISION_ENERGY:
1473 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1474 NUM PEAKS: 3 1333 NUM PEAKS: 3
1475 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 1334 89.03883 1114558.0 "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 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 1335 98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1477 125.01533 28327212.0 "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" 1336 125.01533 28327212.0 "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"
1479 SCANNUMBER: 5946 1338 SCANNUMBER: 5946
1480 IONMODE: positive 1339 IONMODE: positive
1481 SPECTRUMTYPE: Centroid 1340 SPECTRUMTYPE: Centroid
1482 FORMULA: C15H10N2O3ClF3 1341 FORMULA: C15H10N2O3ClF3
1483 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N 1342 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
1484 INCHI:
1485 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F 1343 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1487 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1488 IONIZATION: ESI+ 1346 IONIZATION: ESI+
1489 LICENSE: CC BY-NC 1347 LICENSE: CC BY-NC
1490 COMMENT:
1491 COMPOUND_NAME: Triflumuron 1348 COMPOUND_NAME: Triflumuron
1492 RETENTION_TIME: 6.978649 1349 RETENTION_TIME: 6.978649
1493 PRECURSOR_MZ: 359.0412 1350 PRECURSOR_MZ: 359.0412
1494 ADDUCT: [M+H]+ 1351 ADDUCT: [M+H]+
1495 COLLISION_ENERGY:
1496 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1497 NUM PEAKS: 7 1353 NUM PEAKS: 7
1498 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 1354 113.01541 658622.0 "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 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 1355 129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
1500 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" 1356 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
1506 SCANNUMBER: 3629 1362 SCANNUMBER: 3629
1507 IONMODE: positive 1363 IONMODE: positive
1508 SPECTRUMTYPE: Centroid 1364 SPECTRUMTYPE: Centroid
1509 FORMULA: C10H13NO2 1365 FORMULA: C10H13NO2
1510 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N 1366 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
1511 INCHI:
1512 SMILES: CC(OC(=Nc1ccccc1)O)C 1367 SMILES: CC(OC(=Nc1ccccc1)O)C
1513 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1514 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1515 IONIZATION: ESI+ 1370 IONIZATION: ESI+
1516 LICENSE: CC BY-NC 1371 LICENSE: CC BY-NC
1517 COMMENT:
1518 COMPOUND_NAME: Propham 1372 COMPOUND_NAME: Propham
1519 RETENTION_TIME: 6.134321 1373 RETENTION_TIME: 6.134321
1520 PRECURSOR_MZ: 180.1022 1374 PRECURSOR_MZ: 180.1022
1521 ADDUCT: [M+H]+ 1375 ADDUCT: [M+H]+
1522 COLLISION_ENERGY:
1523 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1524 NUM PEAKS: 13 1377 NUM PEAKS: 13
1525 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1378 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1526 93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1379 93.0575 2806.0 "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 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1380 95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1539 SCANNUMBER: 1562 1392 SCANNUMBER: 1562
1540 IONMODE: positive 1393 IONMODE: positive
1541 SPECTRUMTYPE: Centroid 1394 SPECTRUMTYPE: Centroid
1542 FORMULA: C11H15NO3 1395 FORMULA: C11H15NO3
1543 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N 1396 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
1544 INCHI:
1545 SMILES: CN=C(Oc1ccccc1OC(C)C)O 1397 SMILES: CN=C(Oc1ccccc1OC(C)C)O
1546 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1547 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1548 IONIZATION: ESI+ 1400 IONIZATION: ESI+
1549 LICENSE: CC BY-NC 1401 LICENSE: CC BY-NC
1550 COMMENT:
1551 COMPOUND_NAME: Propoxur 1402 COMPOUND_NAME: Propoxur
1552 RETENTION_TIME: 3.894733 1403 RETENTION_TIME: 3.894733
1553 PRECURSOR_MZ: 210.1129 1404 PRECURSOR_MZ: 210.1129
1554 ADDUCT: [M+H]+ 1405 ADDUCT: [M+H]+
1555 COLLISION_ENERGY:
1556 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1557 NUM PEAKS: 6 1407 NUM PEAKS: 6
1558 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 1408 93.03366 11976.0 "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 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" 1409 111.04436 1112660.0 "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 254920.0 "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" 1410 153.09126 254920.0 "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"
1565 SCANNUMBER: 4942 1415 SCANNUMBER: 4942
1566 IONMODE: positive 1416 IONMODE: positive
1567 SPECTRUMTYPE: Centroid 1417 SPECTRUMTYPE: Centroid
1568 FORMULA: C12H16N2OCl2 1418 FORMULA: C12H16N2OCl2
1569 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N 1419 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
1570 INCHI:
1571 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C 1420 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1572 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1573 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1574 IONIZATION: ESI+ 1423 IONIZATION: ESI+
1575 LICENSE: CC BY-NC 1424 LICENSE: CC BY-NC
1576 COMMENT:
1577 COMPOUND_NAME: Neburon 1425 COMPOUND_NAME: Neburon
1578 RETENTION_TIME: 6.834164 1426 RETENTION_TIME: 6.834164
1579 PRECURSOR_MZ: 275.0721 1427 PRECURSOR_MZ: 275.0721
1580 ADDUCT: [M+H]+ 1428 ADDUCT: [M+H]+
1581 COLLISION_ENERGY:
1582 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1583 NUM PEAKS: 12 1430 NUM PEAKS: 12
1584 88.11217 614563.0 1431 88.11217 614563.0
1585 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" 1432 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
1586 123.99487 30163.0 "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" 1433 123.99487 30163.0 "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"
1597 SCANNUMBER: 1410 1444 SCANNUMBER: 1410
1598 IONMODE: positive 1445 IONMODE: positive
1599 SPECTRUMTYPE: Centroid 1446 SPECTRUMTYPE: Centroid
1600 FORMULA: C11H18N4O2 1447 FORMULA: C11H18N4O2
1601 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N 1448 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
1602 INCHI:
1603 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C 1449 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1604 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1605 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1606 IONIZATION: ESI+ 1452 IONIZATION: ESI+
1607 LICENSE: CC BY-NC 1453 LICENSE: CC BY-NC
1608 COMMENT:
1609 COMPOUND_NAME: Pirimicarb 1454 COMPOUND_NAME: Pirimicarb
1610 RETENTION_TIME: 2.886323 1455 RETENTION_TIME: 2.886323
1611 PRECURSOR_MZ: 239.1508 1456 PRECURSOR_MZ: 239.1508
1612 ADDUCT: [M+H]+ 1457 ADDUCT: [M+H]+
1613 COLLISION_ENERGY:
1614 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1615 NUM PEAKS: 16 1459 NUM PEAKS: 16
1616 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" 1460 85.07622 1062158.0 "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 17085.0 1461 94.05271 17085.0
1618 109.07641 1234692.0 "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" 1462 109.07641 1234692.0 "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"
1633 SCANNUMBER: 3089 1477 SCANNUMBER: 3089
1634 IONMODE: positive 1478 IONMODE: positive
1635 SPECTRUMTYPE: Centroid 1479 SPECTRUMTYPE: Centroid
1636 FORMULA: C12H17NO2 1480 FORMULA: C12H17NO2
1637 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N 1481 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
1638 INCHI:
1639 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O 1482 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
1640 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1641 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1642 IONIZATION: ESI+ 1485 IONIZATION: ESI+
1643 LICENSE: CC BY-NC 1486 LICENSE: CC BY-NC
1644 COMMENT:
1645 COMPOUND_NAME: Promecarb 1487 COMPOUND_NAME: Promecarb
1646 RETENTION_TIME: 5.65392 1488 RETENTION_TIME: 5.65392
1647 PRECURSOR_MZ: 208.1339 1489 PRECURSOR_MZ: 208.1339
1648 ADDUCT: [M+H]+ 1490 ADDUCT: [M+H]+
1649 COLLISION_ENERGY:
1650 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1651 NUM PEAKS: 3 1492 NUM PEAKS: 3
1652 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" 1493 109.0651 1911986.0 "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 3833728.0 "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" 1494 151.1118 3833728.0 "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 173991.0 "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" 1495 208.13309 173991.0 "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"
1656 SCANNUMBER: 2984 1497 SCANNUMBER: 2984
1657 IONMODE: positive 1498 IONMODE: positive
1658 SPECTRUMTYPE: Centroid 1499 SPECTRUMTYPE: Centroid
1659 FORMULA: C9H17N5S 1500 FORMULA: C9H17N5S
1660 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N 1501 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
1661 INCHI:
1662 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 1502 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1663 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1503 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1664 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1504 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1665 IONIZATION: ESI+ 1505 IONIZATION: ESI+
1666 LICENSE: CC BY-NC 1506 LICENSE: CC BY-NC
1667 COMMENT:
1668 COMPOUND_NAME: Ametryn 1507 COMPOUND_NAME: Ametryn
1669 RETENTION_TIME: 4.38309 1508 RETENTION_TIME: 4.38309
1670 PRECURSOR_MZ: 228.1282 1509 PRECURSOR_MZ: 228.1282
1671 ADDUCT: [M+H]+ 1510 ADDUCT: [M+H]+
1672 COLLISION_ENERGY:
1673 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1674 NUM PEAKS: 15 1512 NUM PEAKS: 15
1675 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 1513 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
1676 91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 1514 91.03273 2410460.0 "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 57071.0 1515 96.05421 57071.0
1691 SCANNUMBER: 7002 1529 SCANNUMBER: 7002
1692 IONMODE: positive 1530 IONMODE: positive
1693 SPECTRUMTYPE: Centroid 1531 SPECTRUMTYPE: Centroid
1694 FORMULA: C22H17N3O5 1532 FORMULA: C22H17N3O5
1695 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N 1533 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
1696 INCHI:
1697 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC 1534 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1698 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1699 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1700 IONIZATION: ESI+ 1537 IONIZATION: ESI+
1701 LICENSE: CC BY-NC 1538 LICENSE: CC BY-NC
1702 COMMENT:
1703 COMPOUND_NAME: Azoxystrobin 1539 COMPOUND_NAME: Azoxystrobin
1704 RETENTION_TIME: 6.9269 1540 RETENTION_TIME: 6.9269
1705 PRECURSOR_MZ: 404.1249 1541 PRECURSOR_MZ: 404.1249
1706 ADDUCT: [M+H]+ 1542 ADDUCT: [M+H]+
1707 COLLISION_ENERGY:
1708 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1709 NUM PEAKS: 46 1544 NUM PEAKS: 46
1710 120.04499 298934.0 "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" 1545 120.04499 298934.0 "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 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" 1546 129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
1712 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" 1547 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
1757 SCANNUMBER: 7850 1592 SCANNUMBER: 7850
1758 IONMODE: positive 1593 IONMODE: positive
1759 SPECTRUMTYPE: Centroid 1594 SPECTRUMTYPE: Centroid
1760 FORMULA: C20H23NO3 1595 FORMULA: C20H23NO3
1761 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N 1596 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
1762 INCHI:
1763 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C 1597 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1764 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1765 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1766 IONIZATION: ESI+ 1600 IONIZATION: ESI+
1767 LICENSE: CC BY-NC 1601 LICENSE: CC BY-NC
1768 COMMENT:
1769 COMPOUND_NAME: Benalaxyl 1602 COMPOUND_NAME: Benalaxyl
1770 RETENTION_TIME: 7.079875 1603 RETENTION_TIME: 7.079875
1771 PRECURSOR_MZ: 326.1756 1604 PRECURSOR_MZ: 326.1756
1772 ADDUCT: [M+H]+ 1605 ADDUCT: [M+H]+
1773 COLLISION_ENERGY:
1774 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1775 NUM PEAKS: 8 1607 NUM PEAKS: 8
1776 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 1608 91.05441 11560916.0 "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 367839.0 "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" 1609 105.0702 367839.0 "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 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 1610 106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1785 SCANNUMBER: 6328 1617 SCANNUMBER: 6328
1786 IONMODE: positive 1618 IONMODE: positive
1787 SPECTRUMTYPE: Centroid 1619 SPECTRUMTYPE: Centroid
1788 FORMULA: C18H12N2OCl2 1620 FORMULA: C18H12N2OCl2
1789 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N 1621 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
1790 INCHI:
1791 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O 1622 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1792 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1793 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1794 IONIZATION: ESI+ 1625 IONIZATION: ESI+
1795 LICENSE: CC BY-NC 1626 LICENSE: CC BY-NC
1796 COMMENT:
1797 COMPOUND_NAME: Boscalid 1627 COMPOUND_NAME: Boscalid
1798 RETENTION_TIME: 6.811709 1628 RETENTION_TIME: 6.811709
1799 PRECURSOR_MZ: 343.0408 1629 PRECURSOR_MZ: 343.0408
1800 ADDUCT: [M+H]+ 1630 ADDUCT: [M+H]+
1801 COLLISION_ENERGY:
1802 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1803 NUM PEAKS: 27 1632 NUM PEAKS: 27
1804 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 1633 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
1805 111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" 1634 111.99506 131288.0 "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 562594.0 1635 112.03961 562594.0
1832 SCANNUMBER: 2756 1661 SCANNUMBER: 2756
1833 IONMODE: positive 1662 IONMODE: positive
1834 SPECTRUMTYPE: Centroid 1663 SPECTRUMTYPE: Centroid
1835 FORMULA: C12H16N2O3 1664 FORMULA: C12H16N2O3
1836 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N 1665 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
1837 INCHI:
1838 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O 1666 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
1839 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1840 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1668 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1841 IONIZATION: ESI+ 1669 IONIZATION: ESI+
1842 LICENSE: CC BY-NC 1670 LICENSE: CC BY-NC
1843 COMMENT:
1844 COMPOUND_NAME: Carbetamide 1671 COMPOUND_NAME: Carbetamide
1845 RETENTION_TIME: 3.923062 1672 RETENTION_TIME: 3.923062
1846 PRECURSOR_MZ: 237.1238 1673 PRECURSOR_MZ: 237.1238
1847 ADDUCT: [M+H]+ 1674 ADDUCT: [M+H]+
1848 COLLISION_ENERGY:
1849 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1850 NUM PEAKS: 12 1676 NUM PEAKS: 12
1851 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" 1677 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
1852 100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" 1678 100.07591 86451.0 "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 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" 1679 118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
1864 SCANNUMBER: 6914 1690 SCANNUMBER: 6914
1865 IONMODE: positive 1691 IONMODE: positive
1866 SPECTRUMTYPE: Centroid 1692 SPECTRUMTYPE: Centroid
1867 FORMULA: C15H14N3O3Cl2F3 1693 FORMULA: C15H14N3O3Cl2F3
1868 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N 1694 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
1869 INCHI:
1870 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl 1695 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
1871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1872 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1873 IONIZATION: ESI+ 1698 IONIZATION: ESI+
1874 LICENSE: CC BY-NC 1699 LICENSE: CC BY-NC
1875 COMMENT:
1876 COMPOUND_NAME: Carfentrazone ethyl 1700 COMPOUND_NAME: Carfentrazone ethyl
1877 RETENTION_TIME: 6.898515 1701 RETENTION_TIME: 6.898515
1878 PRECURSOR_MZ: 412.045 1702 PRECURSOR_MZ: 412.045
1879 ADDUCT: [M+H]+ 1703 ADDUCT: [M+H]+
1880 COLLISION_ENERGY:
1881 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1882 NUM PEAKS: 75 1705 NUM PEAKS: 75
1883 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" 1706 87.03558 102938.0 "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 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 1707 92.03108 108928.0 "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 93612.0 "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" 1708 140.99028 93612.0 "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"
1959 SCANNUMBER: 5260 1782 SCANNUMBER: 5260
1960 IONMODE: positive 1783 IONMODE: positive
1961 SPECTRUMTYPE: Centroid 1784 SPECTRUMTYPE: Centroid
1962 FORMULA: C18H14N5O2BrCl2 1785 FORMULA: C18H14N5O2BrCl2
1963 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N 1786 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
1964 INCHI:
1965 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O 1787 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
1966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1968 IONIZATION: ESI+ 1790 IONIZATION: ESI+
1969 LICENSE: CC BY-NC 1791 LICENSE: CC BY-NC
1970 COMMENT:
1971 COMPOUND_NAME: Chlorantraniliprole 1792 COMPOUND_NAME: Chlorantraniliprole
1972 RETENTION_TIME: 6.589343 1793 RETENTION_TIME: 6.589343
1973 PRECURSOR_MZ: 481.9785 1794 PRECURSOR_MZ: 481.9785
1974 ADDUCT: [M+H]+ 1795 ADDUCT: [M+H]+
1975 COLLISION_ENERGY:
1976 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1977 NUM PEAKS: 4 1797 NUM PEAKS: 4
1978 283.92297 5735542.0 "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" 1798 283.92297 5735542.0 "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 4907420.0 "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" 1799 450.93774 4907420.0 "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 71876.0 "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" 1800 463.96796 71876.0 "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"
1983 SCANNUMBER: 9818 1803 SCANNUMBER: 9818
1984 IONMODE: positive 1804 IONMODE: positive
1985 SPECTRUMTYPE: Centroid 1805 SPECTRUMTYPE: Centroid
1986 FORMULA: C14H8N4Cl2 1806 FORMULA: C14H8N4Cl2
1987 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N 1807 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
1988 INCHI:
1989 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl 1808 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
1990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1991 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1992 IONIZATION: ESI+ 1811 IONIZATION: ESI+
1993 LICENSE: CC BY-NC 1812 LICENSE: CC BY-NC
1994 COMMENT:
1995 COMPOUND_NAME: Clofentezine 1813 COMPOUND_NAME: Clofentezine
1996 RETENTION_TIME: 7.397017 1814 RETENTION_TIME: 7.397017
1997 PRECURSOR_MZ: 303.0207 1815 PRECURSOR_MZ: 303.0207
1998 ADDUCT: [M+H]+ 1816 ADDUCT: [M+H]+
1999 COLLISION_ENERGY:
2000 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2001 NUM PEAKS: 5 1818 NUM PEAKS: 5
2002 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 1819 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
2003 102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" 1820 102.03414 382179.0 "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 495630.0 1821 120.04463 495630.0
2008 SCANNUMBER: 5584 1825 SCANNUMBER: 5584
2009 IONMODE: positive 1826 IONMODE: positive
2010 SPECTRUMTYPE: Centroid 1827 SPECTRUMTYPE: Centroid
2011 FORMULA: C14H15N3 1828 FORMULA: C14H15N3
2012 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N 1829 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
2013 INCHI:
2014 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 1830 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
2015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1831 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1832 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2017 IONIZATION: ESI+ 1833 IONIZATION: ESI+
2018 LICENSE: CC BY-NC 1834 LICENSE: CC BY-NC
2019 COMMENT:
2020 COMPOUND_NAME: Cyprodinil 1835 COMPOUND_NAME: Cyprodinil
2021 RETENTION_TIME: 6.669806 1836 RETENTION_TIME: 6.669806
2022 PRECURSOR_MZ: 226.1346 1837 PRECURSOR_MZ: 226.1346
2023 ADDUCT: [M+H]+ 1838 ADDUCT: [M+H]+
2024 COLLISION_ENERGY:
2025 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2026 NUM PEAKS: 68 1840 NUM PEAKS: 68
2027 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 1841 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2028 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1842 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
2029 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1843 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2096 SCANNUMBER: 614 1910 SCANNUMBER: 614
2097 IONMODE: positive 1911 IONMODE: positive
2098 SPECTRUMTYPE: Centroid 1912 SPECTRUMTYPE: Centroid
2099 FORMULA: C6H10N6 1913 FORMULA: C6H10N6
2100 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N 1914 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2101 INCHI:
2102 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 1915 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1916 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2104 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1917 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2105 IONIZATION: ESI+ 1918 IONIZATION: ESI+
2106 LICENSE: CC BY-NC 1919 LICENSE: CC BY-NC
2107 COMMENT:
2108 COMPOUND_NAME: Cyromazine_1 1920 COMPOUND_NAME: Cyromazine_1
2109 RETENTION_TIME: 0.7250975 1921 RETENTION_TIME: 0.7250975
2110 PRECURSOR_MZ: 167.1043 1922 PRECURSOR_MZ: 167.1043
2111 ADDUCT: [M+H]+ 1923 ADDUCT: [M+H]+
2112 COLLISION_ENERGY:
2113 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2114 NUM PEAKS: 9 1925 NUM PEAKS: 9
2115 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" 1926 85.05116 569181.0 "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 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 1927 108.05576 364390.0 "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 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" 1928 110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
2125 SCANNUMBER: 946 1936 SCANNUMBER: 946
2126 IONMODE: positive 1937 IONMODE: positive
2127 SPECTRUMTYPE: Centroid 1938 SPECTRUMTYPE: Centroid
2128 FORMULA: C6H10N6 1939 FORMULA: C6H10N6
2129 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N 1940 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2130 INCHI:
2131 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 1941 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2132 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2133 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2134 IONIZATION: ESI+ 1944 IONIZATION: ESI+
2135 LICENSE: CC BY-NC 1945 LICENSE: CC BY-NC
2136 COMMENT:
2137 COMPOUND_NAME: Cyromazine_2 1946 COMPOUND_NAME: Cyromazine_2
2138 RETENTION_TIME: 1.057777 1947 RETENTION_TIME: 1.057777
2139 PRECURSOR_MZ: 167.1043 1948 PRECURSOR_MZ: 167.1043
2140 ADDUCT: [M+H]+ 1949 ADDUCT: [M+H]+
2141 COLLISION_ENERGY:
2142 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2143 NUM PEAKS: 12 1951 NUM PEAKS: 12
2144 85.05095 323769.0 1952 85.05095 323769.0
2145 100.08693 5287.0 1953 100.08693 5287.0
2146 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 1954 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
2157 SCANNUMBER: 7508 1965 SCANNUMBER: 7508
2158 IONMODE: positive 1966 IONMODE: positive
2159 SPECTRUMTYPE: Centroid 1967 SPECTRUMTYPE: Centroid
2160 FORMULA: C19H22N2O3 1968 FORMULA: C19H22N2O3
2161 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N 1969 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
2162 INCHI:
2163 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O 1970 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
2164 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2165 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2166 IONIZATION: ESI+ 1973 IONIZATION: ESI+
2167 LICENSE: CC BY-NC 1974 LICENSE: CC BY-NC
2168 COMMENT:
2169 COMPOUND_NAME: Dimoxystrobin 1975 COMPOUND_NAME: Dimoxystrobin
2170 RETENTION_TIME: 7.042906 1976 RETENTION_TIME: 7.042906
2171 PRECURSOR_MZ: 327.1716 1977 PRECURSOR_MZ: 327.1716
2172 ADDUCT: [M+H]+ 1978 ADDUCT: [M+H]+
2173 COLLISION_ENERGY:
2174 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2175 NUM PEAKS: 25 1980 NUM PEAKS: 25
2176 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 1981 89.03882 267042.0 "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 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 1982 91.05465 1177860.0 "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 587003.0 1983 92.05786 587003.0
2202 SCANNUMBER: 11226 2007 SCANNUMBER: 11226
2203 IONMODE: positive 2008 IONMODE: positive
2204 SPECTRUMTYPE: Centroid 2009 SPECTRUMTYPE: Centroid
2205 FORMULA: C20H22N2O 2010 FORMULA: C20H22N2O
2206 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N 2011 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
2207 INCHI:
2208 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C 2012 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2013 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2014 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2211 IONIZATION: ESI+ 2015 IONIZATION: ESI+
2212 LICENSE: CC BY-NC 2016 LICENSE: CC BY-NC
2213 COMMENT:
2214 COMPOUND_NAME: Fenazaquin 2017 COMPOUND_NAME: Fenazaquin
2215 RETENTION_TIME: 7.977267 2018 RETENTION_TIME: 7.977267
2216 PRECURSOR_MZ: 307.1813 2019 PRECURSOR_MZ: 307.1813
2217 ADDUCT: [M+H]+ 2020 ADDUCT: [M+H]+
2218 COLLISION_ENERGY:
2219 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2220 NUM PEAKS: 14 2022 NUM PEAKS: 14
2221 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2023 91.05441 199112.0 "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 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 2024 103.05439 73599.0 "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 64148.0 "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" 2025 104.04984 64148.0 "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"
2236 SCANNUMBER: 5614 2038 SCANNUMBER: 5614
2237 IONMODE: positive 2039 IONMODE: positive
2238 SPECTRUMTYPE: Centroid 2040 SPECTRUMTYPE: Centroid
2239 FORMULA: C14H17NO2Cl2 2041 FORMULA: C14H17NO2Cl2
2240 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N 2042 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
2241 INCHI:
2242 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 2043 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2243 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2044 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2244 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2045 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2245 IONIZATION: ESI+ 2046 IONIZATION: ESI+
2246 LICENSE: CC BY-NC 2047 LICENSE: CC BY-NC
2247 COMMENT:
2248 COMPOUND_NAME: Fenhexamid 2048 COMPOUND_NAME: Fenhexamid
2249 RETENTION_TIME: 6.679342 2049 RETENTION_TIME: 6.679342
2250 PRECURSOR_MZ: 302.0717 2050 PRECURSOR_MZ: 302.0717
2251 ADDUCT: [M+H]+ 2051 ADDUCT: [M+H]+
2252 COLLISION_ENERGY:
2253 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2254 NUM PEAKS: 6 2053 NUM PEAKS: 6
2255 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" 2054 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
2256 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 2055 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
2257 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" 2056 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
2262 SCANNUMBER: 10879 2061 SCANNUMBER: 10879
2263 IONMODE: positive 2062 IONMODE: positive
2264 SPECTRUMTYPE: Centroid 2063 SPECTRUMTYPE: Centroid
2265 FORMULA: C24H27N3O4 2064 FORMULA: C24H27N3O4
2266 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N 2065 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
2267 INCHI:
2268 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C 2066 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2067 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2068 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2271 IONIZATION: ESI+ 2069 IONIZATION: ESI+
2272 LICENSE: CC BY-NC 2070 LICENSE: CC BY-NC
2273 COMMENT:
2274 COMPOUND_NAME: Fenpyroximate 2071 COMPOUND_NAME: Fenpyroximate
2275 RETENTION_TIME: 7.825895 2072 RETENTION_TIME: 7.825895
2276 PRECURSOR_MZ: 422.2081 2073 PRECURSOR_MZ: 422.2081
2277 ADDUCT: [M+H]+ 2074 ADDUCT: [M+H]+
2278 COLLISION_ENERGY:
2279 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2280 NUM PEAKS: 90 2076 NUM PEAKS: 90
2281 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" 2077 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
2282 91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2078 91.05465 106024.0 "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 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 2079 92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
2372 SCANNUMBER: 1609 2168 SCANNUMBER: 1609
2373 IONMODE: positive 2169 IONMODE: positive
2374 SPECTRUMTYPE: Centroid 2170 SPECTRUMTYPE: Centroid
2375 FORMULA: C9H6N3OF3 2171 FORMULA: C9H6N3OF3
2376 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N 2172 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
2377 INCHI:
2378 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O 2173 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
2379 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2380 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2175 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2381 IONIZATION: ESI+ 2176 IONIZATION: ESI+
2382 LICENSE: CC BY-NC 2177 LICENSE: CC BY-NC
2383 COMMENT:
2384 COMPOUND_NAME: Flonicamid 2178 COMPOUND_NAME: Flonicamid
2385 RETENTION_TIME: 1.603478 2179 RETENTION_TIME: 1.603478
2386 PRECURSOR_MZ: 230.054 2180 PRECURSOR_MZ: 230.054
2387 ADDUCT: [M+H]+ 2181 ADDUCT: [M+H]+
2388 COLLISION_ENERGY:
2389 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2390 NUM PEAKS: 22 2183 NUM PEAKS: 22
2391 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" 2184 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
2392 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" 2185 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
2393 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 2186 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
2414 SCANNUMBER: 7721 2207 SCANNUMBER: 7721
2415 IONMODE: positive 2208 IONMODE: positive
2416 SPECTRUMTYPE: Centroid 2209 SPECTRUMTYPE: Centroid
2417 FORMULA: C21H16N4O5ClF 2210 FORMULA: C21H16N4O5ClF
2418 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N 2211 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
2419 INCHI:
2420 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 2212 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2423 IONIZATION: ESI+ 2215 IONIZATION: ESI+
2424 LICENSE: CC BY-NC 2216 LICENSE: CC BY-NC
2425 COMMENT:
2426 COMPOUND_NAME: Fluoxastrobin 2217 COMPOUND_NAME: Fluoxastrobin
2427 RETENTION_TIME: 7.061409 2218 RETENTION_TIME: 7.061409
2428 PRECURSOR_MZ: 459.0882 2219 PRECURSOR_MZ: 459.0882
2429 ADDUCT: [M+H]+ 2220 ADDUCT: [M+H]+
2430 COLLISION_ENERGY:
2431 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2432 NUM PEAKS: 85 2222 NUM PEAKS: 85
2433 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 2223 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
2434 93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 2224 93.0339 81235.0 "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 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 2225 95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2519 SCANNUMBER: 3979 2309 SCANNUMBER: 3979
2520 IONMODE: positive 2310 IONMODE: positive
2521 SPECTRUMTYPE: Centroid 2311 SPECTRUMTYPE: Centroid
2522 FORMULA: C17H16NO2F3 2312 FORMULA: C17H16NO2F3
2523 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N 2313 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
2524 INCHI:
2525 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C 2314 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2526 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2527 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2528 IONIZATION: ESI+ 2317 IONIZATION: ESI+
2529 LICENSE: CC BY-NC 2318 LICENSE: CC BY-NC
2530 COMMENT:
2531 COMPOUND_NAME: Flutolanil 2319 COMPOUND_NAME: Flutolanil
2532 RETENTION_TIME: 6.193638 2320 RETENTION_TIME: 6.193638
2533 PRECURSOR_MZ: 324.1214 2321 PRECURSOR_MZ: 324.1214
2534 ADDUCT: [M+H]+ 2322 ADDUCT: [M+H]+
2535 COLLISION_ENERGY:
2536 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2537 NUM PEAKS: 12 2324 NUM PEAKS: 12
2538 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 2325 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
2539 121.03985 3392917.0 2326 121.03985 3392917.0
2540 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" 2327 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
2551 SCANNUMBER: 3970 2338 SCANNUMBER: 3970
2552 IONMODE: positive 2339 IONMODE: positive
2553 SPECTRUMTYPE: Centroid 2340 SPECTRUMTYPE: Centroid
2554 FORMULA: C17H19NO4 2341 FORMULA: C17H19NO4
2555 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N 2342 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2556 INCHI:
2557 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C 2343 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2558 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2559 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2560 IONIZATION: ESI+ 2346 IONIZATION: ESI+
2561 LICENSE: CC BY-NC 2347 LICENSE: CC BY-NC
2562 COMMENT:
2563 COMPOUND_NAME: Furalaxyl 2348 COMPOUND_NAME: Furalaxyl
2564 RETENTION_TIME: 6.193638 2349 RETENTION_TIME: 6.193638
2565 PRECURSOR_MZ: 302.1392 2350 PRECURSOR_MZ: 302.1392
2566 ADDUCT: [M+H]+ 2351 ADDUCT: [M+H]+
2567 COLLISION_ENERGY:
2568 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2569 NUM PEAKS: 1 2353 NUM PEAKS: 1
2570 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" 2354 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
2571 2355
2572 SCANNUMBER: 2732 2356 SCANNUMBER: 2732
2573 IONMODE: positive 2357 IONMODE: positive
2574 SPECTRUMTYPE: Centroid 2358 SPECTRUMTYPE: Centroid
2575 FORMULA: C14H14N2OCl2 2359 FORMULA: C14H14N2OCl2
2576 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N 2360 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
2577 INCHI:
2578 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 2361 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2579 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2580 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2363 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2581 IONIZATION: ESI+ 2364 IONIZATION: ESI+
2582 LICENSE: CC BY-NC 2365 LICENSE: CC BY-NC
2583 COMMENT:
2584 COMPOUND_NAME: Imazalil 2366 COMPOUND_NAME: Imazalil
2585 RETENTION_TIME: 3.913752 2367 RETENTION_TIME: 3.913752
2586 PRECURSOR_MZ: 297.0566 2368 PRECURSOR_MZ: 297.0566
2587 ADDUCT: [M+H]+ 2369 ADDUCT: [M+H]+
2588 COLLISION_ENERGY:
2589 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2590 NUM PEAKS: 17 2371 NUM PEAKS: 17
2591 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 2372 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
2592 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" 2373 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
2593 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 2374 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
2609 SCANNUMBER: 2109 2390 SCANNUMBER: 2109
2610 IONMODE: positive 2391 IONMODE: positive
2611 SPECTRUMTYPE: Centroid 2392 SPECTRUMTYPE: Centroid
2612 FORMULA: C9H10N5O2Cl 2393 FORMULA: C9H10N5O2Cl
2613 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N 2394 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
2614 INCHI:
2615 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl 2395 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2616 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2396 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2617 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2397 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2618 IONIZATION: ESI+ 2398 IONIZATION: ESI+
2619 LICENSE: CC BY-NC 2399 LICENSE: CC BY-NC
2620 COMMENT:
2621 COMPOUND_NAME: Imidacloprid 2400 COMPOUND_NAME: Imidacloprid
2622 RETENTION_TIME: 3.079668 2401 RETENTION_TIME: 3.079668
2623 PRECURSOR_MZ: 256.0602 2402 PRECURSOR_MZ: 256.0602
2624 ADDUCT: [M+H]+ 2403 ADDUCT: [M+H]+
2625 COLLISION_ENERGY:
2626 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2627 NUM PEAKS: 36 2405 NUM PEAKS: 36
2628 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" 2406 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
2629 105.04505 49039.0 "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" 2407 105.04505 49039.0 "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 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 2408 106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2665 SCANNUMBER: 7168 2443 SCANNUMBER: 7168
2666 IONMODE: positive 2444 IONMODE: positive
2667 SPECTRUMTYPE: Centroid 2445 SPECTRUMTYPE: Centroid
2668 FORMULA: C23H22NO4Cl 2446 FORMULA: C23H22NO4Cl
2669 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N 2447 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
2670 INCHI:
2671 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O 2448 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2672 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2673 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2674 IONIZATION: ESI+ 2451 IONIZATION: ESI+
2675 LICENSE: CC BY-NC 2452 LICENSE: CC BY-NC
2676 COMMENT:
2677 COMPOUND_NAME: Mandipropamid 2453 COMPOUND_NAME: Mandipropamid
2678 RETENTION_TIME: 6.964275 2454 RETENTION_TIME: 6.964275
2679 PRECURSOR_MZ: 412.1314 2455 PRECURSOR_MZ: 412.1314
2680 ADDUCT: [M+H]+ 2456 ADDUCT: [M+H]+
2681 COLLISION_ENERGY:
2682 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2683 NUM PEAKS: 5 2458 NUM PEAKS: 5
2684 204.10207 530532.0 "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" 2459 204.10207 530532.0 "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 16472820.0 "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" 2460 328.11053 16472820.0 "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 7175862.0 "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" 2461 356.10495 7175862.0 "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"
2690 SCANNUMBER: 7089 2465 SCANNUMBER: 7089
2691 IONMODE: positive 2466 IONMODE: positive
2692 SPECTRUMTYPE: Centroid 2467 SPECTRUMTYPE: Centroid
2693 FORMULA: C14H13N3 2468 FORMULA: C14H13N3
2694 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N 2469 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
2695 INCHI:
2696 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C 2470 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
2697 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2471 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2698 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2472 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2699 IONIZATION: ESI+ 2473 IONIZATION: ESI+
2700 LICENSE: CC BY-NC 2474 LICENSE: CC BY-NC
2701 COMMENT:
2702 COMPOUND_NAME: Mepanipyrim 2475 COMPOUND_NAME: Mepanipyrim
2703 RETENTION_TIME: 6.936112 2476 RETENTION_TIME: 6.936112
2704 PRECURSOR_MZ: 224.1185 2477 PRECURSOR_MZ: 224.1185
2705 ADDUCT: [M+H]+ 2478 ADDUCT: [M+H]+
2706 COLLISION_ENERGY:
2707 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2708 NUM PEAKS: 102 2480 NUM PEAKS: 102
2709 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 2481 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2710 90.03403 2492239.0 "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" 2482 90.03403 2492239.0 "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 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 2483 91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
2812 SCANNUMBER: 1471 2584 SCANNUMBER: 1471
2813 IONMODE: positive 2585 IONMODE: positive
2814 SPECTRUMTYPE: Centroid 2586 SPECTRUMTYPE: Centroid
2815 FORMULA: C7H14N4O3 2587 FORMULA: C7H14N4O3
2816 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N 2588 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
2817 INCHI:
2818 SMILES: CN=C(NN(=O)=O)NCC1COCC1 2589 SMILES: CN=C(NN(=O)=O)NCC1COCC1
2819 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2590 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2820 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2591 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2821 IONIZATION: ESI+ 2592 IONIZATION: ESI+
2822 LICENSE: CC BY-NC 2593 LICENSE: CC BY-NC
2823 COMMENT:
2824 COMPOUND_NAME: Dinotefuran 2594 COMPOUND_NAME: Dinotefuran
2825 RETENTION_TIME: 1.502809 2595 RETENTION_TIME: 1.502809
2826 PRECURSOR_MZ: 203.1141 2596 PRECURSOR_MZ: 203.1141
2827 ADDUCT: [M+H]+ 2597 ADDUCT: [M+H]+
2828 COLLISION_ENERGY:
2829 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2830 NUM PEAKS: 13 2599 NUM PEAKS: 13
2831 87.07939 212770.0 2600 87.07939 212770.0
2832 100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" 2601 100.0872 147065.0 "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 14292.0 2602 101.09495 14292.0
2845 SCANNUMBER: 8648 2614 SCANNUMBER: 8648
2846 IONMODE: positive 2615 IONMODE: positive
2847 SPECTRUMTYPE: Centroid 2616 SPECTRUMTYPE: Centroid
2848 FORMULA: C24H16N4O2F6 2617 FORMULA: C24H16N4O2F6
2849 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N 2618 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
2850 INCHI:
2851 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F 2619 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
2852 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2853 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2621 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2854 IONIZATION: ESI+ 2622 IONIZATION: ESI+
2855 LICENSE: CC BY-NC 2623 LICENSE: CC BY-NC
2856 COMMENT:
2857 COMPOUND_NAME: Metaflumizone 2624 COMPOUND_NAME: Metaflumizone
2858 RETENTION_TIME: 7.19479 2625 RETENTION_TIME: 7.19479
2859 PRECURSOR_MZ: 507.1251 2626 PRECURSOR_MZ: 507.1251
2860 ADDUCT: [M+H]+ 2627 ADDUCT: [M+H]+
2861 COLLISION_ENERGY:
2862 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2863 NUM PEAKS: 33 2629 NUM PEAKS: 33
2864 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 2630 89.03882 112603.0 "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 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 2631 92.0498 159120.0 "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 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 2632 93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2898 SCANNUMBER: 3592 2664 SCANNUMBER: 3592
2899 IONMODE: positive 2665 IONMODE: positive
2900 SPECTRUMTYPE: Centroid 2666 SPECTRUMTYPE: Centroid
2901 FORMULA: C15H21NO4 2667 FORMULA: C15H21NO4
2902 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N 2668 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
2903 INCHI:
2904 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C 2669 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
2905 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2670 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2906 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2671 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2907 IONIZATION: ESI+ 2672 IONIZATION: ESI+
2908 LICENSE: CC BY-NC 2673 LICENSE: CC BY-NC
2909 COMMENT:
2910 COMPOUND_NAME: Metalaxyl 2674 COMPOUND_NAME: Metalaxyl
2911 RETENTION_TIME: 5.550616 2675 RETENTION_TIME: 5.550616
2912 PRECURSOR_MZ: 280.1547 2676 PRECURSOR_MZ: 280.1547
2913 ADDUCT: [M+H]+ 2677 ADDUCT: [M+H]+
2914 COLLISION_ENERGY:
2915 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2916 NUM PEAKS: 24 2679 NUM PEAKS: 24
2917 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2680 91.05441 81742.0 "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 446715.0 "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" 2681 105.06991 446715.0 "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 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" 2682 117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
2942 SCANNUMBER: 4181 2705 SCANNUMBER: 4181
2943 IONMODE: positive 2706 IONMODE: positive
2944 SPECTRUMTYPE: Centroid 2707 SPECTRUMTYPE: Centroid
2945 FORMULA: C15H17N4Cl 2708 FORMULA: C15H17N4Cl
2946 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N 2709 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
2947 INCHI:
2948 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N 2710 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
2949 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2950 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2951 IONIZATION: ESI+ 2713 IONIZATION: ESI+
2952 LICENSE: CC BY-NC 2714 LICENSE: CC BY-NC
2953 COMMENT:
2954 COMPOUND_NAME: Myclobutanil 2715 COMPOUND_NAME: Myclobutanil
2955 RETENTION_TIME: 6.259462 2716 RETENTION_TIME: 6.259462
2956 PRECURSOR_MZ: 289.1221 2717 PRECURSOR_MZ: 289.1221
2957 ADDUCT: [M+H]+ 2718 ADDUCT: [M+H]+
2958 COLLISION_ENERGY:
2959 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2960 NUM PEAKS: 18 2720 NUM PEAKS: 18
2961 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 2721 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2962 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 2722 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2963 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 2723 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2980 SCANNUMBER: 3029 2740 SCANNUMBER: 3029
2981 IONMODE: positive 2741 IONMODE: positive
2982 SPECTRUMTYPE: Centroid 2742 SPECTRUMTYPE: Centroid
2983 FORMULA: C14H18N2O4 2743 FORMULA: C14H18N2O4
2984 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N 2744 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
2985 INCHI:
2986 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O 2745 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
2987 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2746 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2988 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2747 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2989 IONIZATION: ESI+ 2748 IONIZATION: ESI+
2990 LICENSE: CC BY-NC 2749 LICENSE: CC BY-NC
2991 COMMENT:
2992 COMPOUND_NAME: Oxadixyl 2750 COMPOUND_NAME: Oxadixyl
2993 RETENTION_TIME: 4.402048 2751 RETENTION_TIME: 4.402048
2994 PRECURSOR_MZ: 279.1344 2752 PRECURSOR_MZ: 279.1344
2995 ADDUCT: [M+H]+ 2753 ADDUCT: [M+H]+
2996 COLLISION_ENERGY:
2997 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2998 NUM PEAKS: 7 2755 NUM PEAKS: 7
2999 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" 2756 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
3000 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 2757 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
3001 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 2758 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
3007 SCANNUMBER: 7968 2764 SCANNUMBER: 7968
3008 IONMODE: positive 2765 IONMODE: positive
3009 SPECTRUMTYPE: Centroid 2766 SPECTRUMTYPE: Centroid
3010 FORMULA: C15H16N3O2Cl3 2767 FORMULA: C15H16N3O2Cl3
3011 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N 2768 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
3012 INCHI:
3013 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl 2769 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
3014 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2770 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3015 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3016 IONIZATION: ESI+ 2772 IONIZATION: ESI+
3017 LICENSE: CC BY-NC 2773 LICENSE: CC BY-NC
3018 COMMENT:
3019 COMPOUND_NAME: Prochloraz 2774 COMPOUND_NAME: Prochloraz
3020 RETENTION_TIME: 7.089308 2775 RETENTION_TIME: 7.089308
3021 PRECURSOR_MZ: 376.0388 2776 PRECURSOR_MZ: 376.0388
3022 ADDUCT: [M+H]+ 2777 ADDUCT: [M+H]+
3023 COLLISION_ENERGY:
3024 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3025 NUM PEAKS: 3 2779 NUM PEAKS: 3
3026 265.95453 2776909.0 "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" 2780 265.95453 2776909.0 "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 53942956.0 "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" 2781 308.00125 53942956.0 "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 3704219.0 "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" 2782 376.03964 3704219.0 "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"
3030 SCANNUMBER: 2214 2784 SCANNUMBER: 2214
3031 IONMODE: positive 2785 IONMODE: positive
3032 SPECTRUMTYPE: Centroid 2786 SPECTRUMTYPE: Centroid
3033 FORMULA: C10H19N5O 2787 FORMULA: C10H19N5O
3034 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N 2788 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3035 INCHI:
3036 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 2789 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3037 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3038 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3039 IONIZATION: ESI+ 2792 IONIZATION: ESI+
3040 LICENSE: CC BY-NC 2793 LICENSE: CC BY-NC
3041 COMMENT:
3042 COMPOUND_NAME: Prometon_1 2794 COMPOUND_NAME: Prometon_1
3043 RETENTION_TIME: 3.185351 2795 RETENTION_TIME: 3.185351
3044 PRECURSOR_MZ: 226.1667 2796 PRECURSOR_MZ: 226.1667
3045 ADDUCT: [M+H]+ 2797 ADDUCT: [M+H]+
3046 COLLISION_ENERGY:
3047 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3048 NUM PEAKS: 16 2799 NUM PEAKS: 16
3049 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 2800 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3050 85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 2801 85.07622 1248785.0 "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 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 2802 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3066 SCANNUMBER: 2376 2817 SCANNUMBER: 2376
3067 IONMODE: positive 2818 IONMODE: positive
3068 SPECTRUMTYPE: Centroid 2819 SPECTRUMTYPE: Centroid
3069 FORMULA: C10H19N5O 2820 FORMULA: C10H19N5O
3070 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N 2821 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3071 INCHI:
3072 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 2822 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3073 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3074 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2824 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3075 IONIZATION: ESI+ 2825 IONIZATION: ESI+
3076 LICENSE: CC BY-NC 2826 LICENSE: CC BY-NC
3077 COMMENT:
3078 COMPOUND_NAME: Prometon_2 2827 COMPOUND_NAME: Prometon_2
3079 RETENTION_TIME: 3.288845 2828 RETENTION_TIME: 3.288845
3080 PRECURSOR_MZ: 226.1663 2829 PRECURSOR_MZ: 226.1663
3081 ADDUCT: [M+H]+ 2830 ADDUCT: [M+H]+
3082 COLLISION_ENERGY:
3083 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3084 NUM PEAKS: 22 2832 NUM PEAKS: 22
3085 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 2833 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3086 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 2834 85.07622 1795800.0 "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 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 2835 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3108 SCANNUMBER: 1328 2856 SCANNUMBER: 1328
3109 IONMODE: positive 2857 IONMODE: positive
3110 SPECTRUMTYPE: Centroid 2858 SPECTRUMTYPE: Centroid
3111 FORMULA: C10H11N5O 2859 FORMULA: C10H11N5O
3112 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N 2860 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
3113 INCHI:
3114 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O 2861 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
3115 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3116 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3117 IONIZATION: ESI+ 2864 IONIZATION: ESI+
3118 LICENSE: CC BY-NC 2865 LICENSE: CC BY-NC
3119 COMMENT:
3120 COMPOUND_NAME: Pymetrozine 2866 COMPOUND_NAME: Pymetrozine
3121 RETENTION_TIME: 1.373368 2867 RETENTION_TIME: 1.373368
3122 PRECURSOR_MZ: 218.1044 2868 PRECURSOR_MZ: 218.1044
3123 ADDUCT: [M+H]+ 2869 ADDUCT: [M+H]+
3124 COLLISION_ENERGY:
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3126 NUM PEAKS: 2 2871 NUM PEAKS: 2
3127 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 2872 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
3128 105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" 2873 105.04506 15166273.0 "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 2874
3130 SCANNUMBER: 3243 2875 SCANNUMBER: 3243
3131 IONMODE: positive 2876 IONMODE: positive
3132 SPECTRUMTYPE: Centroid 2877 SPECTRUMTYPE: Centroid
3133 FORMULA: C13H15NO2 2878 FORMULA: C13H15NO2
3134 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N 2879 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
3135 INCHI:
3136 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 2880 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
3137 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3138 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3139 IONIZATION: ESI+ 2883 IONIZATION: ESI+
3140 LICENSE: CC BY-NC 2884 LICENSE: CC BY-NC
3141 COMMENT:
3142 COMPOUND_NAME: Pyracarbolid 2885 COMPOUND_NAME: Pyracarbolid
3143 RETENTION_TIME: 4.72542 2886 RETENTION_TIME: 4.72542
3144 PRECURSOR_MZ: 218.1182 2887 PRECURSOR_MZ: 218.1182
3145 ADDUCT: [M+H]+ 2888 ADDUCT: [M+H]+
3146 COLLISION_ENERGY:
3147 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3148 NUM PEAKS: 8 2890 NUM PEAKS: 8
3149 92.04956 222486.0 2891 92.04956 222486.0
3150 95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" 2892 95.04928 559755.0 "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 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" 2893 97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
3158 SCANNUMBER: 3684 2900 SCANNUMBER: 3684
3159 IONMODE: positive 2901 IONMODE: positive
3160 SPECTRUMTYPE: Centroid 2902 SPECTRUMTYPE: Centroid
3161 FORMULA: C12H13N3 2903 FORMULA: C12H13N3
3162 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N 2904 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
3163 INCHI:
3164 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 2905 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
3165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3167 IONIZATION: ESI+ 2908 IONIZATION: ESI+
3168 LICENSE: CC BY-NC 2909 LICENSE: CC BY-NC
3169 COMMENT:
3170 COMPOUND_NAME: Pyrimethanil 2910 COMPOUND_NAME: Pyrimethanil
3171 RETENTION_TIME: 5.598423 2911 RETENTION_TIME: 5.598423
3172 PRECURSOR_MZ: 200.1186 2912 PRECURSOR_MZ: 200.1186
3173 ADDUCT: [M+H]+ 2913 ADDUCT: [M+H]+
3174 COLLISION_ENERGY:
3175 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3176 NUM PEAKS: 43 2915 NUM PEAKS: 43
3177 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 2916 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3178 92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 2917 92.0498 1006183.0 "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 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 2918 93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
3221 SCANNUMBER: 10159 2960 SCANNUMBER: 10159
3222 IONMODE: positive 2961 IONMODE: positive
3223 SPECTRUMTYPE: Centroid 2962 SPECTRUMTYPE: Centroid
3224 FORMULA: C20H19NO3 2963 FORMULA: C20H19NO3
3225 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N 2964 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
3226 INCHI:
3227 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 2965 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
3228 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3229 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3230 IONIZATION: ESI+ 2968 IONIZATION: ESI+
3231 LICENSE: CC BY-NC 2969 LICENSE: CC BY-NC
3232 COMMENT:
3233 COMPOUND_NAME: Pyriproxyfen 2970 COMPOUND_NAME: Pyriproxyfen
3234 RETENTION_TIME: 7.483148 2971 RETENTION_TIME: 7.483148
3235 PRECURSOR_MZ: 322.1441 2972 PRECURSOR_MZ: 322.1441
3236 ADDUCT: [M+H]+ 2973 ADDUCT: [M+H]+
3237 COLLISION_ENERGY:
3238 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3239 NUM PEAKS: 21 2975 NUM PEAKS: 21
3240 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 2976 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3241 95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 2977 95.04953 2794273.0 "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 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" 2978 96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
3262 SCANNUMBER: 5448 2998 SCANNUMBER: 5448
3263 IONMODE: positive 2999 IONMODE: positive
3264 SPECTRUMTYPE: Centroid 3000 SPECTRUMTYPE: Centroid
3265 FORMULA: C17H19NO2 3001 FORMULA: C17H19NO2
3266 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N 3002 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
3267 INCHI:
3268 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C 3003 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3004 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3005 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3271 IONIZATION: ESI+ 3006 IONIZATION: ESI+
3272 LICENSE: CC BY-NC 3007 LICENSE: CC BY-NC
3273 COMMENT:
3274 COMPOUND_NAME: Mepronil 3008 COMPOUND_NAME: Mepronil
3275 RETENTION_TIME: 6.63015 3009 RETENTION_TIME: 6.63015
3276 PRECURSOR_MZ: 270.1492 3010 PRECURSOR_MZ: 270.1492
3277 ADDUCT: [M+H]+ 3011 ADDUCT: [M+H]+
3278 COLLISION_ENERGY:
3279 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3280 NUM PEAKS: 8 3013 NUM PEAKS: 8
3281 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3014 91.05465 4818532.0 "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 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" 3015 107.04936 268915.0 "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 232011.0 "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" 3016 108.0449 232011.0 "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"
3290 SCANNUMBER: 3190 3023 SCANNUMBER: 3190
3291 IONMODE: positive 3024 IONMODE: positive
3292 SPECTRUMTYPE: Centroid 3025 SPECTRUMTYPE: Centroid
3293 FORMULA: C18H35NO2 3026 FORMULA: C18H35NO2
3294 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N 3027 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3295 INCHI:
3296 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC 3028 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3297 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3029 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3298 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3030 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3299 IONIZATION: ESI+ 3031 IONIZATION: ESI+
3300 LICENSE: CC BY-NC 3032 LICENSE: CC BY-NC
3301 COMMENT:
3302 COMPOUND_NAME: Spiroxamine_2 3033 COMPOUND_NAME: Spiroxamine_2
3303 RETENTION_TIME: 4.628222 3034 RETENTION_TIME: 4.628222
3304 PRECURSOR_MZ: 298.2747 3035 PRECURSOR_MZ: 298.2747
3305 ADDUCT: [M+H]+ 3036 ADDUCT: [M+H]+
3306 COLLISION_ENERGY:
3307 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3308 NUM PEAKS: 4 3038 NUM PEAKS: 4
3309 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 3039 100.11219 10585697.0 "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 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 3040 102.09142 415934.0 "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 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 3041 126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3314 SCANNUMBER: 8797 3044 SCANNUMBER: 8797
3315 IONMODE: positive 3045 IONMODE: positive
3316 SPECTRUMTYPE: Centroid 3046 SPECTRUMTYPE: Centroid
3317 FORMULA: C18H24N3OCl 3047 FORMULA: C18H24N3OCl
3318 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N 3048 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
3319 INCHI:
3320 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C 3049 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3321 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3322 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3051 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3323 IONIZATION: ESI+ 3052 IONIZATION: ESI+
3324 LICENSE: CC BY-NC 3053 LICENSE: CC BY-NC
3325 COMMENT:
3326 COMPOUND_NAME: Tebufenpyrad 3054 COMPOUND_NAME: Tebufenpyrad
3327 RETENTION_TIME: 7.223254 3055 RETENTION_TIME: 7.223254
3328 PRECURSOR_MZ: 334.1692 3056 PRECURSOR_MZ: 334.1692
3329 ADDUCT: [M+H]+ 3057 ADDUCT: [M+H]+
3330 COLLISION_ENERGY:
3331 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3332 NUM PEAKS: 17 3059 NUM PEAKS: 17
3333 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" 3060 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
3334 91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3061 91.05441 694638.0 "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 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 3062 105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3351 SCANNUMBER: 2214 3078 SCANNUMBER: 2214
3352 IONMODE: positive 3079 IONMODE: positive
3353 SPECTRUMTYPE: Centroid 3080 SPECTRUMTYPE: Centroid
3354 FORMULA: C10H19N5O 3081 FORMULA: C10H19N5O
3355 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N 3082 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3356 INCHI:
3357 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C 3083 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3358 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3359 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3085 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3360 IONIZATION: ESI+ 3086 IONIZATION: ESI+
3361 LICENSE: CC BY-NC 3087 LICENSE: CC BY-NC
3362 COMMENT:
3363 COMPOUND_NAME: Terbumeton_1 3088 COMPOUND_NAME: Terbumeton_1
3364 RETENTION_TIME: 3.185351 3089 RETENTION_TIME: 3.185351
3365 PRECURSOR_MZ: 226.1667 3090 PRECURSOR_MZ: 226.1667
3366 ADDUCT: [M+H]+ 3091 ADDUCT: [M+H]+
3367 COLLISION_ENERGY:
3368 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3369 NUM PEAKS: 16 3093 NUM PEAKS: 16
3370 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3094 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3371 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3095 85.07622 1248785.0 "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 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3096 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3387 SCANNUMBER: 2376 3111 SCANNUMBER: 2376
3388 IONMODE: positive 3112 IONMODE: positive
3389 SPECTRUMTYPE: Centroid 3113 SPECTRUMTYPE: Centroid
3390 FORMULA: C10H19N5O 3114 FORMULA: C10H19N5O
3391 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N 3115 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3392 INCHI:
3393 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C 3116 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3394 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3395 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3396 IONIZATION: ESI+ 3119 IONIZATION: ESI+
3397 LICENSE: CC BY-NC 3120 LICENSE: CC BY-NC
3398 COMMENT:
3399 COMPOUND_NAME: Terbumeton_2 3121 COMPOUND_NAME: Terbumeton_2
3400 RETENTION_TIME: 3.288845 3122 RETENTION_TIME: 3.288845
3401 PRECURSOR_MZ: 226.1663 3123 PRECURSOR_MZ: 226.1663
3402 ADDUCT: [M+H]+ 3124 ADDUCT: [M+H]+
3403 COLLISION_ENERGY:
3404 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3405 NUM PEAKS: 22 3126 NUM PEAKS: 22
3406 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3127 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3407 85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3128 85.07622 1795800.0 "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 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3129 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3429 SCANNUMBER: 4753 3150 SCANNUMBER: 4753
3430 IONMODE: positive 3151 IONMODE: positive
3431 SPECTRUMTYPE: Centroid 3152 SPECTRUMTYPE: Centroid
3432 FORMULA: C14H16N3O2Cl 3153 FORMULA: C14H16N3O2Cl
3433 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N 3154 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
3434 INCHI:
3435 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl 3155 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3156 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3157 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3438 IONIZATION: ESI+ 3158 IONIZATION: ESI+
3439 LICENSE: CC BY-NC 3159 LICENSE: CC BY-NC
3440 COMMENT:
3441 COMPOUND_NAME: Triadimefon 3160 COMPOUND_NAME: Triadimefon
3442 RETENTION_TIME: 6.495691 3161 RETENTION_TIME: 6.495691
3443 PRECURSOR_MZ: 294.101 3162 PRECURSOR_MZ: 294.101
3444 ADDUCT: [M+H]+ 3163 ADDUCT: [M+H]+
3445 COLLISION_ENERGY:
3446 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3447 NUM PEAKS: 34 3165 NUM PEAKS: 34
3448 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3166 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3449 93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 3167 93.03366 110759.0 "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 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 3168 94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3483 SCANNUMBER: 8085 3201 SCANNUMBER: 8085
3484 IONMODE: positive 3202 IONMODE: positive
3485 SPECTRUMTYPE: Centroid 3203 SPECTRUMTYPE: Centroid
3486 FORMULA: C20H19N2O4F3 3204 FORMULA: C20H19N2O4F3
3487 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N 3205 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
3488 INCHI:
3489 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC 3206 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3491 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3492 IONIZATION: ESI+ 3209 IONIZATION: ESI+
3493 LICENSE: CC BY-NC 3210 LICENSE: CC BY-NC
3494 COMMENT:
3495 COMPOUND_NAME: Trifloxystrobin 3211 COMPOUND_NAME: Trifloxystrobin
3496 RETENTION_TIME: 7.117416 3212 RETENTION_TIME: 7.117416
3497 PRECURSOR_MZ: 409.1378 3213 PRECURSOR_MZ: 409.1378
3498 ADDUCT: [M+H]+ 3214 ADDUCT: [M+H]+
3499 COLLISION_ENERGY:
3500 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3501 NUM PEAKS: 20 3216 NUM PEAKS: 20
3502 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 3217 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
3503 91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3218 91.05465 552137.0 "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 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" 3219 105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
3523 SCANNUMBER: 7511 3238 SCANNUMBER: 7511
3524 IONMODE: positive 3239 IONMODE: positive
3525 SPECTRUMTYPE: Centroid 3240 SPECTRUMTYPE: Centroid
3526 FORMULA: C14H16Cl3NO2 3241 FORMULA: C14H16Cl3NO2
3527 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N 3242 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
3528 INCHI:
3529 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C 3243 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3530 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3531 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3532 IONIZATION: ESI+ 3246 IONIZATION: ESI+
3533 LICENSE: CC BY-NC 3247 LICENSE: CC BY-NC
3534 COMMENT:
3535 COMPOUND_NAME: Zoxamide 3248 COMPOUND_NAME: Zoxamide
3536 RETENTION_TIME: 7.042906 3249 RETENTION_TIME: 7.042906
3537 PRECURSOR_MZ: 336.0327 3250 PRECURSOR_MZ: 336.0327
3538 ADDUCT: [M+H]+ 3251 ADDUCT: [M+H]+
3539 COLLISION_ENERGY:
3540 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3541 NUM PEAKS: 7 3253 NUM PEAKS: 7
3542 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 3254 122.99966 189624.0 "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 2350836.0 "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" 3255 158.97681 2350836.0 "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 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" 3256 160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
3550 SCANNUMBER: 10658 3262 SCANNUMBER: 10658
3551 IONMODE: positive 3263 IONMODE: positive
3552 SPECTRUMTYPE: Centroid 3264 SPECTRUMTYPE: Centroid
3553 FORMULA: C15H8NOCl2F 3265 FORMULA: C15H8NOCl2F
3554 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N 3266 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
3555 INCHI:
3556 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl 3267 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3269 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3559 IONIZATION: ESI+ 3270 IONIZATION: ESI+
3560 LICENSE: CC BY-NC 3271 LICENSE: CC BY-NC
3561 COMMENT:
3562 COMPOUND_NAME: Quinoxyfen 3272 COMPOUND_NAME: Quinoxyfen
3563 RETENTION_TIME: 7.693292 3273 RETENTION_TIME: 7.693292
3564 PRECURSOR_MZ: 308.0046 3274 PRECURSOR_MZ: 308.0046
3565 ADDUCT: [M+H]+ 3275 ADDUCT: [M+H]+
3566 COLLISION_ENERGY:
3567 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3568 NUM PEAKS: 28 3277 NUM PEAKS: 28
3569 113.04024 951160.0 "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" 3278 113.04024 951160.0 "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 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 3279 123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
3571 123.03591 2234640.0 3280 123.03591 2234640.0
3598 SCANNUMBER: 10564 3307 SCANNUMBER: 10564
3599 IONMODE: positive 3308 IONMODE: positive
3600 SPECTRUMTYPE: Centroid 3309 SPECTRUMTYPE: Centroid
3601 FORMULA: C23H22O6 3310 FORMULA: C23H22O6
3602 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N 3311 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
3603 INCHI:
3604 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C 3312 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3605 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3313 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3606 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3314 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3607 IONIZATION: ESI+ 3315 IONIZATION: ESI+
3608 LICENSE: CC BY-NC 3316 LICENSE: CC BY-NC
3609 COMMENT:
3610 COMPOUND_NAME: Rotenone 3317 COMPOUND_NAME: Rotenone
3611 RETENTION_TIME: 7.674882 3318 RETENTION_TIME: 7.674882
3612 PRECURSOR_MZ: 395.1498 3319 PRECURSOR_MZ: 395.1498
3613 ADDUCT: [M+H]+ 3320 ADDUCT: [M+H]+
3614 COLLISION_ENERGY:
3615 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3616 NUM PEAKS: 118 3322 NUM PEAKS: 118
3617 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3323 91.05441 20240.0 "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 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 3324 94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3619 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 3325 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3736 SCANNUMBER: 2214 3442 SCANNUMBER: 2214
3737 IONMODE: positive 3443 IONMODE: positive
3738 SPECTRUMTYPE: Centroid 3444 SPECTRUMTYPE: Centroid
3739 FORMULA: C10H19N5O 3445 FORMULA: C10H19N5O
3740 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N 3446 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3741 INCHI:
3742 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 3447 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3743 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3744 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3449 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3745 IONIZATION: ESI+ 3450 IONIZATION: ESI+
3746 LICENSE: CC BY-NC 3451 LICENSE: CC BY-NC
3747 COMMENT:
3748 COMPOUND_NAME: Secbumeton_1 3452 COMPOUND_NAME: Secbumeton_1
3749 RETENTION_TIME: 3.185351 3453 RETENTION_TIME: 3.185351
3750 PRECURSOR_MZ: 226.1667 3454 PRECURSOR_MZ: 226.1667
3751 ADDUCT: [M+H]+ 3455 ADDUCT: [M+H]+
3752 COLLISION_ENERGY:
3753 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3754 NUM PEAKS: 16 3457 NUM PEAKS: 16
3755 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3458 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3756 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3459 85.07622 1248785.0 "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 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3460 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3772 SCANNUMBER: 2376 3475 SCANNUMBER: 2376
3773 IONMODE: positive 3476 IONMODE: positive
3774 SPECTRUMTYPE: Centroid 3477 SPECTRUMTYPE: Centroid
3775 FORMULA: C10H19N5O 3478 FORMULA: C10H19N5O
3776 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N 3479 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3777 INCHI:
3778 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 3480 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3779 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3481 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3780 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3482 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3781 IONIZATION: ESI+ 3483 IONIZATION: ESI+
3782 LICENSE: CC BY-NC 3484 LICENSE: CC BY-NC
3783 COMMENT:
3784 COMPOUND_NAME: Secbumeton_2 3485 COMPOUND_NAME: Secbumeton_2
3785 RETENTION_TIME: 3.288845 3486 RETENTION_TIME: 3.288845
3786 PRECURSOR_MZ: 226.1663 3487 PRECURSOR_MZ: 226.1663
3787 ADDUCT: [M+H]+ 3488 ADDUCT: [M+H]+
3788 COLLISION_ENERGY:
3789 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3790 NUM PEAKS: 22 3490 NUM PEAKS: 22
3791 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3491 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3792 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 3492 85.07622 1795800.0 "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 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3493 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3814 SCANNUMBER: 3100 3514 SCANNUMBER: 3100
3815 IONMODE: positive 3515 IONMODE: positive
3816 SPECTRUMTYPE: Centroid 3516 SPECTRUMTYPE: Centroid
3817 FORMULA: C18H35NO2 3517 FORMULA: C18H35NO2
3818 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N 3518 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3819 INCHI:
3820 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC 3519 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3520 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3521 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3823 IONIZATION: ESI+ 3522 IONIZATION: ESI+
3824 LICENSE: CC BY-NC 3523 LICENSE: CC BY-NC
3825 COMMENT:
3826 COMPOUND_NAME: Spiroxamine_1 3524 COMPOUND_NAME: Spiroxamine_1
3827 RETENTION_TIME: 4.508498 3525 RETENTION_TIME: 4.508498
3828 PRECURSOR_MZ: 298.2746 3526 PRECURSOR_MZ: 298.2746
3829 ADDUCT: [M+H]+ 3527 ADDUCT: [M+H]+
3830 COLLISION_ENERGY:
3831 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3832 NUM PEAKS: 4 3529 NUM PEAKS: 4
3833 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 3530 100.11219 3396827.0 "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 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 3531 102.09142 137060.0 "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 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 3532 126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3838 SCANNUMBER: 6504 3535 SCANNUMBER: 6504
3839 IONMODE: positive 3536 IONMODE: positive
3840 SPECTRUMTYPE: Centroid 3537 SPECTRUMTYPE: Centroid
3841 FORMULA: C8H6N2OS2 3538 FORMULA: C8H6N2OS2
3842 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N 3539 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
3843 INCHI:
3844 SMILES: CSC(=O)c1cccc2c1snn2 3540 SMILES: CSC(=O)c1cccc2c1snn2
3845 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3846 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3847 IONIZATION: ESI+ 3543 IONIZATION: ESI+
3848 LICENSE: CC BY-NC 3544 LICENSE: CC BY-NC
3849 COMMENT:
3850 COMPOUND_NAME: Acibenzolar-S-methyl 3545 COMPOUND_NAME: Acibenzolar-S-methyl
3851 RETENTION_TIME: 7.209623 3546 RETENTION_TIME: 7.209623
3852 PRECURSOR_MZ: 210.9997 3547 PRECURSOR_MZ: 210.9997
3853 ADDUCT: [M+H]+ 3548 ADDUCT: [M+H]+
3854 COLLISION_ENERGY:
3855 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3856 NUM PEAKS: 19 3550 NUM PEAKS: 19
3857 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" 3551 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
3858 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3552 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3859 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 3553 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3877 SCANNUMBER: 3267 3571 SCANNUMBER: 3267
3878 IONMODE: positive 3572 IONMODE: positive
3879 SPECTRUMTYPE: Centroid 3573 SPECTRUMTYPE: Centroid
3880 FORMULA: C13H24N4O3S 3574 FORMULA: C13H24N4O3S
3881 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N 3575 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
3882 INCHI:
3883 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C 3576 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
3884 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3577 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3885 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3886 IONIZATION: ESI+ 3579 IONIZATION: ESI+
3887 LICENSE: CC BY-NC 3580 LICENSE: CC BY-NC
3888 COMMENT:
3889 COMPOUND_NAME: Bupirimate 3581 COMPOUND_NAME: Bupirimate
3890 RETENTION_TIME: 6.076324 3582 RETENTION_TIME: 6.076324
3891 PRECURSOR_MZ: 317.1649 3583 PRECURSOR_MZ: 317.1649
3892 ADDUCT: [M+H]+ 3584 ADDUCT: [M+H]+
3893 COLLISION_ENERGY:
3894 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3895 NUM PEAKS: 55 3586 NUM PEAKS: 55
3896 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" 3587 86.07153 235598.0 "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 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 3588 93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
3898 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" 3589 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
3952 SCANNUMBER: 5627 3643 SCANNUMBER: 5627
3953 IONMODE: positive 3644 IONMODE: positive
3954 SPECTRUMTYPE: Centroid 3645 SPECTRUMTYPE: Centroid
3955 FORMULA: C16H23N3OS 3646 FORMULA: C16H23N3OS
3956 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N 3647 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
3957 INCHI:
3958 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C 3648 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
3959 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3649 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3960 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3650 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3961 IONIZATION: ESI+ 3651 IONIZATION: ESI+
3962 LICENSE: CC BY-NC 3652 LICENSE: CC BY-NC
3963 COMMENT:
3964 COMPOUND_NAME: Buprofezin 3653 COMPOUND_NAME: Buprofezin
3965 RETENTION_TIME: 7.028851 3654 RETENTION_TIME: 7.028851
3966 PRECURSOR_MZ: 306.1638 3655 PRECURSOR_MZ: 306.1638
3967 ADDUCT: [M+H]+ 3656 ADDUCT: [M+H]+
3968 COLLISION_ENERGY:
3969 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3970 NUM PEAKS: 7 3658 NUM PEAKS: 7
3971 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 3659 86.06017 3955916.0 "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 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 3660 95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3973 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" 3661 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
3979 SCANNUMBER: 2650 3667 SCANNUMBER: 2650
3980 IONMODE: positive 3668 IONMODE: positive
3981 SPECTRUMTYPE: Centroid 3669 SPECTRUMTYPE: Centroid
3982 FORMULA: C12H13NO2S 3670 FORMULA: C12H13NO2S
3983 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N 3671 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
3984 INCHI:
3985 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 3672 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
3986 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3987 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3988 IONIZATION: ESI+ 3675 IONIZATION: ESI+
3989 LICENSE: CC BY-NC 3676 LICENSE: CC BY-NC
3990 COMMENT:
3991 COMPOUND_NAME: Carboxin 3677 COMPOUND_NAME: Carboxin
3992 RETENTION_TIME: 5.514598 3678 RETENTION_TIME: 5.514598
3993 PRECURSOR_MZ: 236.0745 3679 PRECURSOR_MZ: 236.0745
3994 ADDUCT: [M+H]+ 3680 ADDUCT: [M+H]+
3995 COLLISION_ENERGY:
3996 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3997 NUM PEAKS: 21 3682 NUM PEAKS: 21
3998 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" 3683 86.99005 83162.0 "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 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" 3684 89.00569 35962.0 "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 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 3685 92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4020 SCANNUMBER: 4128 3705 SCANNUMBER: 4128
4021 IONMODE: positive 3706 IONMODE: positive
4022 SPECTRUMTYPE: Centroid 3707 SPECTRUMTYPE: Centroid
4023 FORMULA: C17H26NO3ClS 3708 FORMULA: C17H26NO3ClS
4024 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N 3709 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4025 INCHI:
4026 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C 3710 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4027 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4028 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4029 IONIZATION: ESI+ 3713 IONIZATION: ESI+
4030 LICENSE: CC BY-NC 3714 LICENSE: CC BY-NC
4031 COMMENT:
4032 COMPOUND_NAME: Clethodim_1 3715 COMPOUND_NAME: Clethodim_1
4033 RETENTION_TIME: 6.687163 3716 RETENTION_TIME: 6.687163
4034 PRECURSOR_MZ: 360.1401 3717 PRECURSOR_MZ: 360.1401
4035 ADDUCT: [M+H]+ 3718 ADDUCT: [M+H]+
4036 COLLISION_ENERGY:
4037 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4038 NUM PEAKS: 93 3720 NUM PEAKS: 93
4039 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 3721 89.0422 26517.0 "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 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3722 91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4041 92.04956 6055.0 3723 92.04956 6055.0
4133 SCANNUMBER: 7016 3815 SCANNUMBER: 7016
4134 IONMODE: positive 3816 IONMODE: positive
4135 SPECTRUMTYPE: Centroid 3817 SPECTRUMTYPE: Centroid
4136 FORMULA: C17H26NO3ClS 3818 FORMULA: C17H26NO3ClS
4137 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N 3819 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4138 INCHI:
4139 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C 3820 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4140 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4141 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4142 IONIZATION: ESI+ 3823 IONIZATION: ESI+
4143 LICENSE: CC BY-NC 3824 LICENSE: CC BY-NC
4144 COMMENT:
4145 COMPOUND_NAME: Clethodim_2 3825 COMPOUND_NAME: Clethodim_2
4146 RETENTION_TIME: 7.277172 3826 RETENTION_TIME: 7.277172
4147 PRECURSOR_MZ: 360.1401 3827 PRECURSOR_MZ: 360.1401
4148 ADDUCT: [M+H]+ 3828 ADDUCT: [M+H]+
4149 COLLISION_ENERGY:
4150 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4151 NUM PEAKS: 68 3830 NUM PEAKS: 68
4152 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 3831 89.0422 98238.0 "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 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3832 91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4154 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 3833 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
4221 SCANNUMBER: 1358 3900 SCANNUMBER: 1358
4222 IONMODE: positive 3901 IONMODE: positive
4223 SPECTRUMTYPE: Centroid 3902 SPECTRUMTYPE: Centroid
4224 FORMULA: C6H8N5O2ClS 3903 FORMULA: C6H8N5O2ClS
4225 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N 3904 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
4226 INCHI:
4227 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl 3905 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
4228 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4229 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4230 IONIZATION: ESI+ 3908 IONIZATION: ESI+
4231 LICENSE: CC BY-NC 3909 LICENSE: CC BY-NC
4232 COMMENT:
4233 COMPOUND_NAME: Clothianidin 3910 COMPOUND_NAME: Clothianidin
4234 RETENTION_TIME: 2.767634 3911 RETENTION_TIME: 2.767634
4235 PRECURSOR_MZ: 250.0162 3912 PRECURSOR_MZ: 250.0162
4236 ADDUCT: [M+H]+ 3913 ADDUCT: [M+H]+
4237 COLLISION_ENERGY:
4238 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4239 NUM PEAKS: 12 3915 NUM PEAKS: 12
4240 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" 3916 113.01702 68898.0 "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 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 3917 131.96729 1556136.0 "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 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" 3918 146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
4253 SCANNUMBER: 4651 3929 SCANNUMBER: 4651
4254 IONMODE: positive 3930 IONMODE: positive
4255 SPECTRUMTYPE: Centroid 3931 SPECTRUMTYPE: Centroid
4256 FORMULA: C13H13N4O2ClS 3932 FORMULA: C13H13N4O2ClS
4257 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N 3933 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
4258 INCHI:
4259 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl 3934 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
4260 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3935 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4261 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3936 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4262 IONIZATION: ESI+ 3937 IONIZATION: ESI+
4263 LICENSE: CC BY-NC 3938 LICENSE: CC BY-NC
4264 COMMENT:
4265 COMPOUND_NAME: Cyazofamid 3939 COMPOUND_NAME: Cyazofamid
4266 RETENTION_TIME: 6.824718 3940 RETENTION_TIME: 6.824718
4267 PRECURSOR_MZ: 325.0526 3941 PRECURSOR_MZ: 325.0526
4268 ADDUCT: [M+H]+ 3942 ADDUCT: [M+H]+
4269 COLLISION_ENERGY:
4270 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4271 NUM PEAKS: 14 3944 NUM PEAKS: 14
4272 108.01175 7160721.0 "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" 3945 108.01175 7160721.0 "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 215458.0 "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" 3946 216.03249 215458.0 "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 634975.0 3947 217.0407 634975.0
4287 SCANNUMBER: 2873 3960 SCANNUMBER: 2873
4288 IONMODE: positive 3961 IONMODE: positive
4289 SPECTRUMTYPE: Centroid 3962 SPECTRUMTYPE: Centroid
4290 FORMULA: C13H9N4OCl2F3S 3963 FORMULA: C13H9N4OCl2F3S
4291 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N 3964 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
4292 INCHI:
4293 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F 3965 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4294 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4295 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4296 IONIZATION: ESI+ 3968 IONIZATION: ESI+
4297 LICENSE: CC BY-NC 3969 LICENSE: CC BY-NC
4298 COMMENT:
4299 COMPOUND_NAME: Ethiprole 3970 COMPOUND_NAME: Ethiprole
4300 RETENTION_TIME: 5.828761 3971 RETENTION_TIME: 5.828761
4301 PRECURSOR_MZ: 396.991 3972 PRECURSOR_MZ: 396.991
4302 ADDUCT: [M+H]+ 3973 ADDUCT: [M+H]+
4303 COLLISION_ENERGY:
4304 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4305 NUM PEAKS: 11 3975 NUM PEAKS: 11
4306 212.94865 522963.0 "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" 3976 212.94865 522963.0 "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 466048.0 "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" 3977 227.9595 466048.0 "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 720208.0 "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" 3978 240.95441 720208.0 "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"
4318 SCANNUMBER: 3176 3988 SCANNUMBER: 3176
4319 IONMODE: positive 3989 IONMODE: positive
4320 SPECTRUMTYPE: Centroid 3990 SPECTRUMTYPE: Centroid
4321 FORMULA: C13H18O5S 3991 FORMULA: C13H18O5S
4322 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N 3992 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
4323 INCHI:
4324 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C 3993 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
4325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4327 IONIZATION: ESI+ 3996 IONIZATION: ESI+
4328 LICENSE: CC BY-NC 3997 LICENSE: CC BY-NC
4329 COMMENT:
4330 COMPOUND_NAME: Ethofumesate 3998 COMPOUND_NAME: Ethofumesate
4331 RETENTION_TIME: 6.01901 3999 RETENTION_TIME: 6.01901
4332 PRECURSOR_MZ: 287.0957 4000 PRECURSOR_MZ: 287.0957
4333 ADDUCT: [M+H]+ 4001 ADDUCT: [M+H]+
4334 COLLISION_ENERGY:
4335 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4336 NUM PEAKS: 10 4003 NUM PEAKS: 10
4337 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 4004 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4338 149.09618 158152.0 "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" 4005 149.09618 158152.0 "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 278315.0 "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" 4006 161.0601 278315.0 "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"
4348 SCANNUMBER: 4022 4015 SCANNUMBER: 4022
4349 IONMODE: positive 4016 IONMODE: positive
4350 SPECTRUMTYPE: Centroid 4017 SPECTRUMTYPE: Centroid
4351 FORMULA: C17H17N3OS 4018 FORMULA: C17H17N3OS
4352 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N 4019 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
4353 INCHI:
4354 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 4020 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4021 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4022 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4357 IONIZATION: ESI+ 4023 IONIZATION: ESI+
4358 LICENSE: CC BY-NC 4024 LICENSE: CC BY-NC
4359 COMMENT:
4360 COMPOUND_NAME: Fenamidone 4025 COMPOUND_NAME: Fenamidone
4361 RETENTION_TIME: 6.626915 4026 RETENTION_TIME: 6.626915
4362 PRECURSOR_MZ: 312.1172 4027 PRECURSOR_MZ: 312.1172
4363 ADDUCT: [M+H]+ 4028 ADDUCT: [M+H]+
4364 COLLISION_ENERGY:
4365 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4366 NUM PEAKS: 23 4030 NUM PEAKS: 23
4367 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4031 92.0498 32114948.0 "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 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 4032 103.05439 9639649.0 "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 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" 4033 104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
4391 SCANNUMBER: 3428 4055 SCANNUMBER: 3428
4392 IONMODE: positive 4056 IONMODE: positive
4393 SPECTRUMTYPE: Centroid 4057 SPECTRUMTYPE: Centroid
4394 FORMULA: C12H4N4OCl2F6S 4058 FORMULA: C12H4N4OCl2F6S
4395 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N 4059 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4396 INCHI:
4397 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F 4060 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4400 IONIZATION: ESI+ 4063 IONIZATION: ESI+
4401 LICENSE: CC BY-NC 4064 LICENSE: CC BY-NC
4402 COMMENT:
4403 COMPOUND_NAME: Fipronil 4065 COMPOUND_NAME: Fipronil
4404 RETENTION_TIME: 6.367518 4066 RETENTION_TIME: 6.367518
4405 PRECURSOR_MZ: 436.9474 4067 PRECURSOR_MZ: 436.9474
4406 ADDUCT: [M+H]+ 4068 ADDUCT: [M+H]+
4407 COLLISION_ENERGY:
4408 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4409 NUM PEAKS: 44 4070 NUM PEAKS: 44
4410 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" 4071 85.96982 4313.0 "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 3712.0 4072 113.00444 3712.0
4412 113.98832 5133.0 4073 113.98832 5133.0
4455 SCANNUMBER: 3663 4116 SCANNUMBER: 3663
4456 IONMODE: positive 4117 IONMODE: positive
4457 SPECTRUMTYPE: Centroid 4118 SPECTRUMTYPE: Centroid
4458 FORMULA: C14H13N3O2F4S 4119 FORMULA: C14H13N3O2F4S
4459 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N 4120 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
4460 INCHI:
4461 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C 4121 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4462 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4463 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4123 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4464 IONIZATION: ESI+ 4124 IONIZATION: ESI+
4465 LICENSE: CC BY-NC 4125 LICENSE: CC BY-NC
4466 COMMENT:
4467 COMPOUND_NAME: Flufenacet 4126 COMPOUND_NAME: Flufenacet
4468 RETENTION_TIME: 6.476889 4127 RETENTION_TIME: 6.476889
4469 PRECURSOR_MZ: 364.0744 4128 PRECURSOR_MZ: 364.0744
4470 ADDUCT: [M+H]+ 4129 ADDUCT: [M+H]+
4471 COLLISION_ENERGY:
4472 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4473 NUM PEAKS: 5 4131 NUM PEAKS: 5
4474 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" 4132 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
4475 152.0509 5487354.0 "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" 4133 152.0509 5487354.0 "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 528888.0 "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" 4134 152.08713 528888.0 "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"
4480 SCANNUMBER: 7986 4138 SCANNUMBER: 7986
4481 IONMODE: positive 4139 IONMODE: positive
4482 SPECTRUMTYPE: Centroid 4140 SPECTRUMTYPE: Centroid
4483 FORMULA: C17H21N2O2ClS 4141 FORMULA: C17H21N2O2ClS
4484 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N 4142 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
4485 INCHI:
4486 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O 4143 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4489 IONIZATION: ESI+ 4146 IONIZATION: ESI+
4490 LICENSE: CC BY-NC 4147 LICENSE: CC BY-NC
4491 COMMENT:
4492 COMPOUND_NAME: Hexythiazox 4148 COMPOUND_NAME: Hexythiazox
4493 RETENTION_TIME: 7.46046 4149 RETENTION_TIME: 7.46046
4494 PRECURSOR_MZ: 353.1096 4150 PRECURSOR_MZ: 353.1096
4495 ADDUCT: [M+H]+ 4151 ADDUCT: [M+H]+
4496 COLLISION_ENERGY:
4497 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4498 NUM PEAKS: 18 4153 NUM PEAKS: 18
4499 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 4154 115.0543 1419536.0 "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 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" 4155 116.06212 1728574.0 "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 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 4156 117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
4518 SCANNUMBER: 6090 4173 SCANNUMBER: 6090
4519 IONMODE: positive 4174 IONMODE: positive
4520 SPECTRUMTYPE: Centroid 4175 SPECTRUMTYPE: Centroid
4521 FORMULA: C16H14N2O2S 4176 FORMULA: C16H14N2O2S
4522 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N 4177 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
4523 INCHI:
4524 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 4178 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4525 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4526 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4527 IONIZATION: ESI+ 4181 IONIZATION: ESI+
4528 LICENSE: CC BY-NC 4182 LICENSE: CC BY-NC
4529 COMMENT:
4530 COMPOUND_NAME: Mefenacet 4183 COMPOUND_NAME: Mefenacet
4531 RETENTION_TIME: 7.143147 4184 RETENTION_TIME: 7.143147
4532 PRECURSOR_MZ: 299.0857 4185 PRECURSOR_MZ: 299.0857
4533 ADDUCT: [M+H]+ 4186 ADDUCT: [M+H]+
4534 COLLISION_ENERGY:
4535 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4536 NUM PEAKS: 10 4188 NUM PEAKS: 10
4537 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 4189 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4538 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 4190 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
4539 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 4191 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
4548 SCANNUMBER: 1880 4200 SCANNUMBER: 1880
4549 IONMODE: positive 4201 IONMODE: positive
4550 SPECTRUMTYPE: Centroid 4202 SPECTRUMTYPE: Centroid
4551 FORMULA: C14H13NO7S 4203 FORMULA: C14H13NO7S
4552 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N 4204 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
4553 INCHI:
4554 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C 4205 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4206 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4557 IONIZATION: ESI+ 4208 IONIZATION: ESI+
4558 LICENSE: CC BY-NC 4209 LICENSE: CC BY-NC
4559 COMMENT:
4560 COMPOUND_NAME: Mesotrione 4210 COMPOUND_NAME: Mesotrione
4561 RETENTION_TIME: 4.438974 4211 RETENTION_TIME: 4.438974
4562 PRECURSOR_MZ: 340.0492 4212 PRECURSOR_MZ: 340.0492
4563 ADDUCT: [M+H]+ 4213 ADDUCT: [M+H]+
4564 COLLISION_ENERGY:
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4566 NUM PEAKS: 21 4215 NUM PEAKS: 21
4567 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 4216 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
4568 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" 4217 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
4569 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" 4218 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
4589 SCANNUMBER: 2365 4238 SCANNUMBER: 2365
4590 IONMODE: positive 4239 IONMODE: positive
4591 SPECTRUMTYPE: Centroid 4240 SPECTRUMTYPE: Centroid
4592 FORMULA: C11H21N5OS 4241 FORMULA: C11H21N5OS
4593 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N 4242 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
4594 INCHI:
4595 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 4243 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4596 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4597 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4598 IONIZATION: ESI+ 4246 IONIZATION: ESI+
4599 LICENSE: CC BY-NC 4247 LICENSE: CC BY-NC
4600 COMMENT:
4601 COMPOUND_NAME: Methoprotryne 4248 COMPOUND_NAME: Methoprotryne
4602 RETENTION_TIME: 4.953537 4249 RETENTION_TIME: 4.953537
4603 PRECURSOR_MZ: 272.1545 4250 PRECURSOR_MZ: 272.1545
4604 ADDUCT: [M+H]+ 4251 ADDUCT: [M+H]+
4605 COLLISION_ENERGY:
4606 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4607 NUM PEAKS: 15 4253 NUM PEAKS: 15
4608 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4254 91.03273 1224280.0 "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 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" 4255 103.03277 469421.0 "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 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" 4256 108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
4624 SCANNUMBER: 1932 4270 SCANNUMBER: 1932
4625 IONMODE: positive 4271 IONMODE: positive
4626 SPECTRUMTYPE: Centroid 4272 SPECTRUMTYPE: Centroid
4627 FORMULA: C8H14N4OS 4273 FORMULA: C8H14N4OS
4628 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N 4274 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
4629 INCHI:
4630 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C 4275 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
4631 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4276 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4632 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4277 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4633 IONIZATION: ESI+ 4278 IONIZATION: ESI+
4634 LICENSE: CC BY-NC 4279 LICENSE: CC BY-NC
4635 COMMENT:
4636 COMPOUND_NAME: Metribuzin 4280 COMPOUND_NAME: Metribuzin
4637 RETENTION_TIME: 4.458099 4281 RETENTION_TIME: 4.458099
4638 PRECURSOR_MZ: 215.0965 4282 PRECURSOR_MZ: 215.0965
4639 ADDUCT: [M+H]+ 4283 ADDUCT: [M+H]+
4640 COLLISION_ENERGY:
4641 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4642 NUM PEAKS: 62 4285 NUM PEAKS: 62
4643 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" 4286 85.08886 22454.0 "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 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" 4287 87.00137 169483.0 "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 84542.0 4288 88.00926 84542.0
4706 SCANNUMBER: 2407 4349 SCANNUMBER: 2407
4707 IONMODE: positive 4350 IONMODE: positive
4708 SPECTRUMTYPE: Centroid 4351 SPECTRUMTYPE: Centroid
4709 FORMULA: C10H19N5S 4352 FORMULA: C10H19N5S
4710 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N 4353 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
4711 INCHI:
4712 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 4354 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
4713 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4714 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4715 IONIZATION: ESI+ 4357 IONIZATION: ESI+
4716 LICENSE: CC BY-NC 4358 LICENSE: CC BY-NC
4717 COMMENT:
4718 COMPOUND_NAME: Prometryne 4359 COMPOUND_NAME: Prometryne
4719 RETENTION_TIME: 4.990861 4360 RETENTION_TIME: 4.990861
4720 PRECURSOR_MZ: 242.1439 4361 PRECURSOR_MZ: 242.1439
4721 ADDUCT: [M+H]+ 4362 ADDUCT: [M+H]+
4722 COLLISION_ENERGY:
4723 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4724 NUM PEAKS: 15 4364 NUM PEAKS: 15
4725 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 4365 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4726 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4366 91.03273 8009682.0 "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 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 4367 96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
4741 SCANNUMBER: 8415 4381 SCANNUMBER: 8415
4742 IONMODE: positive 4382 IONMODE: positive
4743 SPECTRUMTYPE: Centroid 4383 SPECTRUMTYPE: Centroid
4744 FORMULA: C19H25N2OClS 4384 FORMULA: C19H25N2OClS
4745 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N 4385 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
4746 INCHI:
4747 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C 4386 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
4748 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4387 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4749 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4388 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4750 IONIZATION: ESI+ 4389 IONIZATION: ESI+
4751 LICENSE: CC BY-NC 4390 LICENSE: CC BY-NC
4752 COMMENT:
4753 COMPOUND_NAME: Pyridaben 4391 COMPOUND_NAME: Pyridaben
4754 RETENTION_TIME: 7.556859 4392 RETENTION_TIME: 7.556859
4755 PRECURSOR_MZ: 365.1459 4393 PRECURSOR_MZ: 365.1459
4756 ADDUCT: [M+H]+ 4394 ADDUCT: [M+H]+
4757 COLLISION_ENERGY:
4758 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4759 NUM PEAKS: 3 4396 NUM PEAKS: 3
4760 147.11726 1746679.0 "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" 4397 147.11726 1746679.0 "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 39061400.0 "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" 4398 309.0834 39061400.0 "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 6893662.0 "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" 4399 365.14478 6893662.0 "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"
4764 SCANNUMBER: 1608 4401 SCANNUMBER: 1608
4765 IONMODE: positive 4402 IONMODE: positive
4766 SPECTRUMTYPE: Centroid 4403 SPECTRUMTYPE: Centroid
4767 FORMULA: C8H15N5S 4404 FORMULA: C8H15N5S
4768 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N 4405 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
4769 INCHI:
4770 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 4406 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
4771 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4772 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4773 IONIZATION: ESI+ 4409 IONIZATION: ESI+
4774 LICENSE: CC BY-NC 4410 LICENSE: CC BY-NC
4775 COMMENT:
4776 COMPOUND_NAME: Simetryn 4411 COMPOUND_NAME: Simetryn
4777 RETENTION_TIME: 3.75983 4412 RETENTION_TIME: 3.75983
4778 PRECURSOR_MZ: 214.1124 4413 PRECURSOR_MZ: 214.1124
4779 ADDUCT: [M+H]+ 4414 ADDUCT: [M+H]+
4780 COLLISION_ENERGY:
4781 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4782 NUM PEAKS: 12 4416 NUM PEAKS: 12
4783 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4417 91.03273 299056.0 "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 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 4418 96.05597 10435853.0 "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 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 4419 102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4796 SCANNUMBER: 2110 4430 SCANNUMBER: 2110
4797 IONMODE: positive 4431 IONMODE: positive
4798 SPECTRUMTYPE: Centroid 4432 SPECTRUMTYPE: Centroid
4799 FORMULA: C11H10N4O3Cl2F2S 4433 FORMULA: C11H10N4O3Cl2F2S
4800 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N 4434 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
4801 INCHI:
4802 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C 4435 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
4803 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4804 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4805 IONIZATION: ESI+ 4438 IONIZATION: ESI+
4806 LICENSE: CC BY-NC 4439 LICENSE: CC BY-NC
4807 COMMENT:
4808 COMPOUND_NAME: Sulfentrazone 4440 COMPOUND_NAME: Sulfentrazone
4809 RETENTION_TIME: 4.825635 4441 RETENTION_TIME: 4.825635
4810 PRECURSOR_MZ: 386.99 4442 PRECURSOR_MZ: 386.99
4811 ADDUCT: [M+H]+ 4443 ADDUCT: [M+H]+
4812 COLLISION_ENERGY:
4813 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4814 NUM PEAKS: 48 4445 NUM PEAKS: 48
4815 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 4446 92.03084 36986.0 "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 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" 4447 109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
4817 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" 4448 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
4864 SCANNUMBER: 2407 4495 SCANNUMBER: 2407
4865 IONMODE: positive 4496 IONMODE: positive
4866 SPECTRUMTYPE: Centroid 4497 SPECTRUMTYPE: Centroid
4867 FORMULA: C10H19N5S 4498 FORMULA: C10H19N5S
4868 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N 4499 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
4869 INCHI:
4870 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C 4500 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
4871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4501 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4872 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4502 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4873 IONIZATION: ESI+ 4503 IONIZATION: ESI+
4874 LICENSE: CC BY-NC 4504 LICENSE: CC BY-NC
4875 COMMENT:
4876 COMPOUND_NAME: Terbutryn 4505 COMPOUND_NAME: Terbutryn
4877 RETENTION_TIME: 4.990861 4506 RETENTION_TIME: 4.990861
4878 PRECURSOR_MZ: 242.1439 4507 PRECURSOR_MZ: 242.1439
4879 ADDUCT: [M+H]+ 4508 ADDUCT: [M+H]+
4880 COLLISION_ENERGY:
4881 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4882 NUM PEAKS: 15 4510 NUM PEAKS: 15
4883 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 4511 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4884 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4512 91.03273 8009682.0 "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 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 4513 96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
4899 SCANNUMBER: 1232 4527 SCANNUMBER: 1232
4900 IONMODE: positive 4528 IONMODE: positive
4901 SPECTRUMTYPE: Centroid 4529 SPECTRUMTYPE: Centroid
4902 FORMULA: C10H7N3S 4530 FORMULA: C10H7N3S
4903 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N 4531 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
4904 INCHI:
4905 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 4532 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4533 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4534 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4908 IONIZATION: ESI+ 4535 IONIZATION: ESI+
4909 LICENSE: CC BY-NC 4536 LICENSE: CC BY-NC
4910 COMMENT:
4911 COMPOUND_NAME: Thiabendazole 4537 COMPOUND_NAME: Thiabendazole
4912 RETENTION_TIME: 2.44406 4538 RETENTION_TIME: 2.44406
4913 PRECURSOR_MZ: 202.0437 4539 PRECURSOR_MZ: 202.0437
4914 ADDUCT: [M+H]+ 4540 ADDUCT: [M+H]+
4915 COLLISION_ENERGY:
4916 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4917 NUM PEAKS: 7 4542 NUM PEAKS: 7
4918 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4543 92.0498 482307.0 "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 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" 4544 131.06062 3699935.0 "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 408061.0 "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" 4545 143.06068 408061.0 "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"
4926 SCANNUMBER: 1685 4551 SCANNUMBER: 1685
4927 IONMODE: positive 4552 IONMODE: positive
4928 SPECTRUMTYPE: Centroid 4553 SPECTRUMTYPE: Centroid
4929 FORMULA: C10H9N4ClS 4554 FORMULA: C10H9N4ClS
4930 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N 4555 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
4931 INCHI:
4932 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl 4556 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
4933 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4934 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4935 IONIZATION: ESI+ 4559 IONIZATION: ESI+
4936 LICENSE: CC BY-NC 4560 LICENSE: CC BY-NC
4937 COMMENT:
4938 COMPOUND_NAME: Thiacloprid 4561 COMPOUND_NAME: Thiacloprid
4939 RETENTION_TIME: 4.159843 4562 RETENTION_TIME: 4.159843
4940 PRECURSOR_MZ: 253.0315 4563 PRECURSOR_MZ: 253.0315
4941 ADDUCT: [M+H]+ 4564 ADDUCT: [M+H]+
4942 COLLISION_ENERGY:
4943 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4944 NUM PEAKS: 6 4566 NUM PEAKS: 6
4945 90.03403 1177314.0 "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" 4567 90.03403 1177314.0 "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 256154.0 "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" 4568 91.04182 256154.0 "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 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 4569 98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
4952 SCANNUMBER: 1108 4574 SCANNUMBER: 1108
4953 IONMODE: positive 4575 IONMODE: positive
4954 SPECTRUMTYPE: Centroid 4576 SPECTRUMTYPE: Centroid
4955 FORMULA: C8H10N5O3ClS 4577 FORMULA: C8H10N5O3ClS
4956 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N 4578 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
4957 INCHI:
4958 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl 4579 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
4959 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4960 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4961 IONIZATION: ESI+ 4582 IONIZATION: ESI+
4962 LICENSE: CC BY-NC 4583 LICENSE: CC BY-NC
4963 COMMENT:
4964 COMPOUND_NAME: Thiamethoxam 4584 COMPOUND_NAME: Thiamethoxam
4965 RETENTION_TIME: 2.35524 4585 RETENTION_TIME: 2.35524
4966 PRECURSOR_MZ: 292.0273 4586 PRECURSOR_MZ: 292.0273
4967 ADDUCT: [M+H]+ 4587 ADDUCT: [M+H]+
4968 COLLISION_ENERGY:
4969 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4970 NUM PEAKS: 10 4589 NUM PEAKS: 10
4971 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 4590 131.96729 856494.0 "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 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" 4591 174.9729 61417.0 "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 65222.0 4592 180.04681 65222.0
4982 SCANNUMBER: 2638 4601 SCANNUMBER: 2638
4983 IONMODE: positive 4602 IONMODE: positive
4984 SPECTRUMTYPE: Centroid 4603 SPECTRUMTYPE: Centroid
4985 FORMULA: C9H7N3S 4604 FORMULA: C9H7N3S
4986 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N 4605 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
4987 INCHI:
4988 SMILES: Cc1cccc2c1n1cnnc1s2 4606 SMILES: Cc1cccc2c1n1cnnc1s2
4989 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4607 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4990 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4608 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4991 IONIZATION: ESI+ 4609 IONIZATION: ESI+
4992 LICENSE: CC BY-NC 4610 LICENSE: CC BY-NC
4993 COMMENT:
4994 COMPOUND_NAME: Tricyclazole 4611 COMPOUND_NAME: Tricyclazole
4995 RETENTION_TIME: 5.514598 4612 RETENTION_TIME: 5.514598
4996 PRECURSOR_MZ: 190.0439 4613 PRECURSOR_MZ: 190.0439
4997 ADDUCT: [M+H]+ 4614 ADDUCT: [M+H]+
4998 COLLISION_ENERGY:
4999 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5000 NUM PEAKS: 10 4616 NUM PEAKS: 10
5001 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 4617 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
5002 109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 4618 109.01101 3220386.0 "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 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 4619 119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
5012 SCANNUMBER: 2801 4628 SCANNUMBER: 2801
5013 IONMODE: positive 4629 IONMODE: positive
5014 SPECTRUMTYPE: Centroid 4630 SPECTRUMTYPE: Centroid
5015 FORMULA: C17H12N2OCl2 4631 FORMULA: C17H12N2OCl2
5016 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N 4632 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
5017 INCHI:
5018 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O 4633 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5020 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5021 IONIZATION: ESI+ 4636 IONIZATION: ESI+
5022 LICENSE: CC BY-NC 4637 LICENSE: CC BY-NC
5023 COMMENT:
5024 COMPOUND_NAME: Fenarimol 4638 COMPOUND_NAME: Fenarimol
5025 RETENTION_TIME: 6.876775 4639 RETENTION_TIME: 6.876775
5026 PRECURSOR_MZ: 331.0412 4640 PRECURSOR_MZ: 331.0412
5027 ADDUCT: [M+H]+ 4641 ADDUCT: [M+H]+
5028 COLLISION_ENERGY:
5029 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5030 NUM PEAKS: 60 4643 NUM PEAKS: 60
5031 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 4644 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5032 138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 4645 138.99483 4713270.0 "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 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 4646 139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5092 SCANNUMBER: 3202 4705 SCANNUMBER: 3202
5093 IONMODE: positive 4706 IONMODE: positive
5094 SPECTRUMTYPE: Centroid 4707 SPECTRUMTYPE: Centroid
5095 FORMULA: C19H17N4Cl 4708 FORMULA: C19H17N4Cl
5096 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N 4709 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
5097 INCHI:
5098 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl 4710 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
5099 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5100 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5101 IONIZATION: ESI+ 4713 IONIZATION: ESI+
5102 LICENSE: CC BY-NC 4714 LICENSE: CC BY-NC
5103 COMMENT:
5104 COMPOUND_NAME: Fenbuconazole 4715 COMPOUND_NAME: Fenbuconazole
5105 RETENTION_TIME: 7.045859 4716 RETENTION_TIME: 7.045859
5106 PRECURSOR_MZ: 337.1223 4717 PRECURSOR_MZ: 337.1223
5107 ADDUCT: [M+H]+ 4718 ADDUCT: [M+H]+
5108 COLLISION_ENERGY:
5109 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5110 NUM PEAKS: 9 4720 NUM PEAKS: 9
5111 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 4721 89.03882 491858.0 "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 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 4722 91.05441 1708709.0 "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 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 4723 103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
5121 SCANNUMBER: 3422 4731 SCANNUMBER: 3422
5122 IONMODE: positive 4732 IONMODE: positive
5123 SPECTRUMTYPE: Centroid 4733 SPECTRUMTYPE: Centroid
5124 FORMULA: C16H8N5OCl2F 4734 FORMULA: C16H8N5OCl2F
5125 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N 4735 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
5126 INCHI:
5127 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 4736 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
5128 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4737 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5129 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4738 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5130 IONIZATION: ESI+ 4739 IONIZATION: ESI+
5131 LICENSE: CC BY-NC 4740 LICENSE: CC BY-NC
5132 COMMENT:
5133 COMPOUND_NAME: Fluquinconazole 4741 COMPOUND_NAME: Fluquinconazole
5134 RETENTION_TIME: 7.093534 4742 RETENTION_TIME: 7.093534
5135 PRECURSOR_MZ: 376.0173 4743 PRECURSOR_MZ: 376.0173
5136 ADDUCT: [M+H]+ 4744 ADDUCT: [M+H]+
5137 COLLISION_ENERGY:
5138 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5139 NUM PEAKS: 22 4746 NUM PEAKS: 22
5140 108.02471 848273.0 "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" 4747 108.02471 848273.0 "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 983397.0 "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" 4748 123.99523 983397.0 "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 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 4749 126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
5163 SCANNUMBER: 1408 4770 SCANNUMBER: 1408
5164 IONMODE: positive 4771 IONMODE: positive
5165 SPECTRUMTYPE: Centroid 4772 SPECTRUMTYPE: Centroid
5166 FORMULA: C16H13N3OF2 4773 FORMULA: C16H13N3OF2
5167 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N 4774 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
5168 INCHI:
5169 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O 4775 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
5170 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4776 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5171 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5172 IONIZATION: ESI+ 4778 IONIZATION: ESI+
5173 LICENSE: CC BY-NC 4779 LICENSE: CC BY-NC
5174 COMMENT:
5175 COMPOUND_NAME: Flutriafol 4780 COMPOUND_NAME: Flutriafol
5176 RETENTION_TIME: 5.240544 4781 RETENTION_TIME: 5.240544
5177 PRECURSOR_MZ: 302.1111 4782 PRECURSOR_MZ: 302.1111
5178 ADDUCT: [M+H]+ 4783 ADDUCT: [M+H]+
5179 COLLISION_ENERGY:
5180 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5181 NUM PEAKS: 11 4785 NUM PEAKS: 11
5182 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" 4786 109.04492 5549990.0 "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 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 4787 113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
5184 123.02199 197823.0 4788 123.02199 197823.0
5194 SCANNUMBER: 1202 4798 SCANNUMBER: 1202
5195 IONMODE: positive 4799 IONMODE: positive
5196 SPECTRUMTYPE: Centroid 4800 SPECTRUMTYPE: Centroid
5197 FORMULA: C11H8N2O 4801 FORMULA: C11H8N2O
5198 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N 4802 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
5199 INCHI:
5200 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 4803 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
5201 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5202 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5203 IONIZATION: ESI+ 4806 IONIZATION: ESI+
5204 LICENSE: CC BY-NC 4807 LICENSE: CC BY-NC
5205 COMMENT:
5206 COMPOUND_NAME: Fuberidazole 4808 COMPOUND_NAME: Fuberidazole
5207 RETENTION_TIME: 2.456748 4809 RETENTION_TIME: 2.456748
5208 PRECURSOR_MZ: 185.0715 4810 PRECURSOR_MZ: 185.0715
5209 ADDUCT: [M+H]+ 4811 ADDUCT: [M+H]+
5210 COLLISION_ENERGY:
5211 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5212 NUM PEAKS: 15 4813 NUM PEAKS: 15
5213 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4814 92.0498 2714348.0 "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 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 4815 103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5215 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" 4816 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
5229 SCANNUMBER: 1619 4830 SCANNUMBER: 1619
5230 IONMODE: positive 4831 IONMODE: positive
5231 SPECTRUMTYPE: Centroid 4832 SPECTRUMTYPE: Centroid
5232 FORMULA: C15H18N3OCl 4833 FORMULA: C15H18N3OCl
5233 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N 4834 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5234 INCHI:
5235 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 4835 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5236 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4836 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5237 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4837 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5238 IONIZATION: ESI+ 4838 IONIZATION: ESI+
5239 LICENSE: CC BY-NC 4839 LICENSE: CC BY-NC
5240 COMMENT:
5241 COMPOUND_NAME: Cyproconazole_1 4840 COMPOUND_NAME: Cyproconazole_1
5242 RETENTION_TIME: 6.138374 4841 RETENTION_TIME: 6.138374
5243 PRECURSOR_MZ: 292.122 4842 PRECURSOR_MZ: 292.122
5244 ADDUCT: [M+H]+ 4843 ADDUCT: [M+H]+
5245 COLLISION_ENERGY:
5246 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5247 NUM PEAKS: 4 4845 NUM PEAKS: 4
5248 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 4846 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5249 125.01532 6537308.0 "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" 4847 125.01532 6537308.0 "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 329090.0 "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" 4848 138.99483 329090.0 "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"
5253 SCANNUMBER: 1786 4851 SCANNUMBER: 1786
5254 IONMODE: positive 4852 IONMODE: positive
5255 SPECTRUMTYPE: Centroid 4853 SPECTRUMTYPE: Centroid
5256 FORMULA: C15H18N3OCl 4854 FORMULA: C15H18N3OCl
5257 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N 4855 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5258 INCHI:
5259 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 4856 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5260 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4857 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5261 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5262 IONIZATION: ESI+ 4859 IONIZATION: ESI+
5263 LICENSE: CC BY-NC 4860 LICENSE: CC BY-NC
5264 COMMENT:
5265 COMPOUND_NAME: Cyproconazole_2 4861 COMPOUND_NAME: Cyproconazole_2
5266 RETENTION_TIME: 6.36811 4862 RETENTION_TIME: 6.36811
5267 PRECURSOR_MZ: 292.1225 4863 PRECURSOR_MZ: 292.1225
5268 ADDUCT: [M+H]+ 4864 ADDUCT: [M+H]+
5269 COLLISION_ENERGY:
5270 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5271 NUM PEAKS: 4 4866 NUM PEAKS: 4
5272 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 4867 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
5273 125.01532 8553550.0 "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" 4868 125.01532 8553550.0 "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 403028.0 "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" 4869 138.99483 403028.0 "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"
5277 SCANNUMBER: 2657 4872 SCANNUMBER: 2657
5278 IONMODE: positive 4873 IONMODE: positive
5279 SPECTRUMTYPE: Centroid 4874 SPECTRUMTYPE: Centroid
5280 FORMULA: C15H19N3OCl2 4875 FORMULA: C15H19N3OCl2
5281 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N 4876 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
5282 INCHI:
5283 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 4877 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5286 IONIZATION: ESI+ 4880 IONIZATION: ESI+
5287 LICENSE: CC BY-NC 4881 LICENSE: CC BY-NC
5288 COMMENT:
5289 COMPOUND_NAME: Diclobutrazol 4882 COMPOUND_NAME: Diclobutrazol
5290 RETENTION_TIME: 6.830443 4883 RETENTION_TIME: 6.830443
5291 PRECURSOR_MZ: 328.0983 4884 PRECURSOR_MZ: 328.0983
5292 ADDUCT: [M+H]+ 4885 ADDUCT: [M+H]+
5293 COLLISION_ENERGY:
5294 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5295 NUM PEAKS: 11 4887 NUM PEAKS: 11
5296 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 4888 122.99965 485826.0 "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 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" 4889 125.01532 529574.0 "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 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 4890 137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5308 SCANNUMBER: 4342 4900 SCANNUMBER: 4342
5309 IONMODE: positive 4901 IONMODE: positive
5310 SPECTRUMTYPE: Centroid 4902 SPECTRUMTYPE: Centroid
5311 FORMULA: C19H17N3O3Cl2 4903 FORMULA: C19H17N3O3Cl2
5312 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N 4904 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
5313 INCHI:
5314 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl 4905 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
5315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5317 IONIZATION: ESI+ 4908 IONIZATION: ESI+
5318 LICENSE: CC BY-NC 4909 LICENSE: CC BY-NC
5319 COMMENT:
5320 COMPOUND_NAME: Difenoconazole 4910 COMPOUND_NAME: Difenoconazole
5321 RETENTION_TIME: 7.351549 4911 RETENTION_TIME: 7.351549
5322 PRECURSOR_MZ: 406.0727 4912 PRECURSOR_MZ: 406.0727
5323 ADDUCT: [M+H]+ 4913 ADDUCT: [M+H]+
5324 COLLISION_ENERGY:
5325 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5326 NUM PEAKS: 13 4915 NUM PEAKS: 13
5327 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 4916 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5328 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 4917 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
5329 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 4918 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5341 SCANNUMBER: 3119 4930 SCANNUMBER: 3119
5342 IONMODE: positive 4931 IONMODE: positive
5343 SPECTRUMTYPE: Centroid 4932 SPECTRUMTYPE: Centroid
5344 FORMULA: C15H17N3OCl2 4933 FORMULA: C15H17N3OCl2
5345 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N 4934 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
5346 INCHI:
5347 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 4935 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
5348 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5349 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5350 IONIZATION: ESI+ 4938 IONIZATION: ESI+
5351 LICENSE: CC BY-NC 4939 LICENSE: CC BY-NC
5352 COMMENT:
5353 COMPOUND_NAME: Diniconazole 4940 COMPOUND_NAME: Diniconazole
5354 RETENTION_TIME: 6.999194 4941 RETENTION_TIME: 6.999194
5355 PRECURSOR_MZ: 326.0832 4942 PRECURSOR_MZ: 326.0832
5356 ADDUCT: [M+H]+ 4943 ADDUCT: [M+H]+
5357 COLLISION_ENERGY:
5358 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5359 NUM PEAKS: 52 4945 NUM PEAKS: 52
5360 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 4946 87.0807 115189.0 "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 52760.0 "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" 4947 110.0716 52760.0 "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 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 4948 123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
5413 SCANNUMBER: 3124 4999 SCANNUMBER: 3124
5414 IONMODE: positive 5000 IONMODE: positive
5415 SPECTRUMTYPE: Centroid 5001 SPECTRUMTYPE: Centroid
5416 FORMULA: C17H13N3OClF 5002 FORMULA: C17H13N3OClF
5417 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N 5003 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5418 INCHI:
5419 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl 5004 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5420 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5421 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5422 IONIZATION: ESI+ 5007 IONIZATION: ESI+
5423 LICENSE: CC BY-NC 5008 LICENSE: CC BY-NC
5424 COMMENT:
5425 COMPOUND_NAME: Epoxiconazole 5009 COMPOUND_NAME: Epoxiconazole
5426 RETENTION_TIME: 6.999194 5010 RETENTION_TIME: 6.999194
5427 PRECURSOR_MZ: 330.0806 5011 PRECURSOR_MZ: 330.0806
5428 ADDUCT: [M+H]+ 5012 ADDUCT: [M+H]+
5429 COLLISION_ENERGY:
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5431 NUM PEAKS: 12 5014 NUM PEAKS: 12
5432 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5015 91.05464 783917.0 "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 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 5016 101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
5434 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 5017 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5445 SCANNUMBER: 2581 5028 SCANNUMBER: 2581
5446 IONMODE: positive 5029 IONMODE: positive
5447 SPECTRUMTYPE: Centroid 5030 SPECTRUMTYPE: Centroid
5448 FORMULA: C14H15N3O2Cl2 5031 FORMULA: C14H15N3O2Cl2
5449 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N 5032 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
5450 INCHI:
5451 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl 5033 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5452 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5034 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5453 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5035 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5454 IONIZATION: ESI+ 5036 IONIZATION: ESI+
5455 LICENSE: CC BY-NC 5037 LICENSE: CC BY-NC
5456 COMMENT:
5457 COMPOUND_NAME: Etaconazole 5038 COMPOUND_NAME: Etaconazole
5458 RETENTION_TIME: 6.802904 5039 RETENTION_TIME: 6.802904
5459 PRECURSOR_MZ: 328.0626 5040 PRECURSOR_MZ: 328.0626
5460 ADDUCT: [M+H]+ 5041 ADDUCT: [M+H]+
5461 COLLISION_ENERGY:
5462 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5463 NUM PEAKS: 10 5043 NUM PEAKS: 10
5464 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5044 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5465 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 5045 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5466 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 5046 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5475 SCANNUMBER: 1043 5055 SCANNUMBER: 1043
5476 IONMODE: positive 5056 IONMODE: positive
5477 SPECTRUMTYPE: Centroid 5057 SPECTRUMTYPE: Centroid
5478 FORMULA: C11H19N3O 5058 FORMULA: C11H19N3O
5479 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N 5059 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
5480 INCHI:
5481 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C 5060 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
5482 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5483 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5484 IONIZATION: ESI+ 5063 IONIZATION: ESI+
5485 LICENSE: CC BY-NC 5064 LICENSE: CC BY-NC
5486 COMMENT:
5487 COMPOUND_NAME: Ethirimol 5065 COMPOUND_NAME: Ethirimol
5488 RETENTION_TIME: 2.246086 5066 RETENTION_TIME: 2.246086
5489 PRECURSOR_MZ: 210.1608 5067 PRECURSOR_MZ: 210.1608
5490 ADDUCT: [M+H]+ 5068 ADDUCT: [M+H]+
5491 COLLISION_ENERGY:
5492 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5493 NUM PEAKS: 32 5070 NUM PEAKS: 32
5494 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" 5071 93.07027 325229.0 "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 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" 5072 95.06072 869968.0 "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 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" 5073 95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
5527 SCANNUMBER: 2543 5104 SCANNUMBER: 2543
5528 IONMODE: positive 5105 IONMODE: positive
5529 SPECTRUMTYPE: Centroid 5106 SPECTRUMTYPE: Centroid
5530 FORMULA: C14H17N3OCl2 5107 FORMULA: C14H17N3OCl2
5531 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N 5108 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
5532 INCHI:
5533 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O 5109 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5110 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5535 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5111 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5536 IONIZATION: ESI+ 5112 IONIZATION: ESI+
5537 LICENSE: CC BY-NC 5113 LICENSE: CC BY-NC
5538 COMMENT:
5539 COMPOUND_NAME: Hexaconazole 5114 COMPOUND_NAME: Hexaconazole
5540 RETENTION_TIME: 6.793731 5115 RETENTION_TIME: 6.793731
5541 PRECURSOR_MZ: 314.0833 5116 PRECURSOR_MZ: 314.0833
5542 ADDUCT: [M+H]+ 5117 ADDUCT: [M+H]+
5543 COLLISION_ENERGY:
5544 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5545 NUM PEAKS: 16 5119 NUM PEAKS: 16
5546 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5120 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5547 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5121 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5548 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 5122 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5563 SCANNUMBER: 3476 5137 SCANNUMBER: 3476
5564 IONMODE: positive 5138 IONMODE: positive
5565 SPECTRUMTYPE: Centroid 5139 SPECTRUMTYPE: Centroid
5566 FORMULA: C18H24N3OCl 5140 FORMULA: C18H24N3OCl
5567 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N 5141 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
5568 INCHI:
5569 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C 5142 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5570 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5143 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5571 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5144 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5572 IONIZATION: ESI+ 5145 IONIZATION: ESI+
5573 LICENSE: CC BY-NC 5146 LICENSE: CC BY-NC
5574 COMMENT:
5575 COMPOUND_NAME: Ipconazole 5147 COMPOUND_NAME: Ipconazole
5576 RETENTION_TIME: 7.112235 5148 RETENTION_TIME: 7.112235
5577 PRECURSOR_MZ: 334.1694 5149 PRECURSOR_MZ: 334.1694
5578 ADDUCT: [M+H]+ 5150 ADDUCT: [M+H]+
5579 COLLISION_ENERGY:
5580 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5581 NUM PEAKS: 18 5152 NUM PEAKS: 18
5582 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5153 89.03882 79221.0 "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 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" 5154 95.08585 152078.0 "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 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" 5155 109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
5601 SCANNUMBER: 3161 5172 SCANNUMBER: 3161
5602 IONMODE: positive 5173 IONMODE: positive
5603 SPECTRUMTYPE: Centroid 5174 SPECTRUMTYPE: Centroid
5604 FORMULA: C17H22N3OCl 5175 FORMULA: C17H22N3OCl
5605 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N 5176 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
5606 INCHI:
5607 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl 5177 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
5608 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5178 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5609 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5179 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5610 IONIZATION: ESI+ 5180 IONIZATION: ESI+
5611 LICENSE: CC BY-NC 5181 LICENSE: CC BY-NC
5612 COMMENT:
5613 COMPOUND_NAME: Metconazole 5182 COMPOUND_NAME: Metconazole
5614 RETENTION_TIME: 7.017605 5183 RETENTION_TIME: 7.017605
5615 PRECURSOR_MZ: 320.1538 5184 PRECURSOR_MZ: 320.1538
5616 ADDUCT: [M+H]+ 5185 ADDUCT: [M+H]+
5617 COLLISION_ENERGY:
5618 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5619 NUM PEAKS: 13 5187 NUM PEAKS: 13
5620 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" 5188 95.08585 468079.0 "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 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" 5189 107.08563 155599.0 "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 7873925.0 "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" 5190 125.01532 7873925.0 "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"
5634 SCANNUMBER: 1883 5202 SCANNUMBER: 1883
5635 IONMODE: positive 5203 IONMODE: positive
5636 SPECTRUMTYPE: Centroid 5204 SPECTRUMTYPE: Centroid
5637 FORMULA: C17H12N2OClF 5205 FORMULA: C17H12N2OClF
5638 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N 5206 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
5639 INCHI:
5640 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O 5207 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5641 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5642 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5643 IONIZATION: ESI+ 5210 IONIZATION: ESI+
5644 LICENSE: CC BY-NC 5211 LICENSE: CC BY-NC
5645 COMMENT:
5646 COMPOUND_NAME: Nuarimol 5212 COMPOUND_NAME: Nuarimol
5647 RETENTION_TIME: 6.452959 5213 RETENTION_TIME: 6.452959
5648 PRECURSOR_MZ: 315.0705 5214 PRECURSOR_MZ: 315.0705
5649 ADDUCT: [M+H]+ 5215 ADDUCT: [M+H]+
5650 COLLISION_ENERGY:
5651 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5652 NUM PEAKS: 59 5217 NUM PEAKS: 59
5653 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 5218 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
5654 123.02419 689099.0 "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" 5219 123.02419 689099.0 "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 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" 5220 123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
5713 SCANNUMBER: 1764 5278 SCANNUMBER: 1764
5714 IONMODE: positive 5279 IONMODE: positive
5715 SPECTRUMTYPE: Centroid 5280 SPECTRUMTYPE: Centroid
5716 FORMULA: C15H20N3OCl 5281 FORMULA: C15H20N3OCl
5717 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N 5282 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
5718 INCHI:
5719 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl 5283 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
5720 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5721 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5722 IONIZATION: ESI+ 5286 IONIZATION: ESI+
5723 LICENSE: CC BY-NC 5287 LICENSE: CC BY-NC
5724 COMMENT:
5725 COMPOUND_NAME: Paclobutrazol 5288 COMPOUND_NAME: Paclobutrazol
5726 RETENTION_TIME: 6.358851 5289 RETENTION_TIME: 6.358851
5727 PRECURSOR_MZ: 294.1362 5290 PRECURSOR_MZ: 294.1362
5728 ADDUCT: [M+H]+ 5291 ADDUCT: [M+H]+
5729 COLLISION_ENERGY:
5730 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5731 NUM PEAKS: 22 5293 NUM PEAKS: 22
5732 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 5294 87.0807 394679.0 "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 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5295 89.03882 144548.0 "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 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5296 91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5755 SCANNUMBER: 2459 5317 SCANNUMBER: 2459
5756 IONMODE: positive 5318 IONMODE: positive
5757 SPECTRUMTYPE: Centroid 5319 SPECTRUMTYPE: Centroid
5758 FORMULA: C13H15N3Cl2 5320 FORMULA: C13H15N3Cl2
5759 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N 5321 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
5760 INCHI:
5761 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 5322 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
5762 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5323 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5763 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5324 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5764 IONIZATION: ESI+ 5325 IONIZATION: ESI+
5765 LICENSE: CC BY-NC 5326 LICENSE: CC BY-NC
5766 COMMENT:
5767 COMPOUND_NAME: Penconazole 5327 COMPOUND_NAME: Penconazole
5768 RETENTION_TIME: 6.747501 5328 RETENTION_TIME: 6.747501
5769 PRECURSOR_MZ: 284.0724 5329 PRECURSOR_MZ: 284.0724
5770 ADDUCT: [M+H]+ 5330 ADDUCT: [M+H]+
5771 COLLISION_ENERGY:
5772 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5773 NUM PEAKS: 5 5332 NUM PEAKS: 5
5774 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 5333 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5775 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5334 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5776 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 5335 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5780 SCANNUMBER: 3131 5339 SCANNUMBER: 3131
5781 IONMODE: positive 5340 IONMODE: positive
5782 SPECTRUMTYPE: Centroid 5341 SPECTRUMTYPE: Centroid
5783 FORMULA: C15H17N3O2Cl2 5342 FORMULA: C15H17N3O2Cl2
5784 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N 5343 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
5785 INCHI:
5786 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl 5344 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5787 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5788 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5789 IONIZATION: ESI+ 5347 IONIZATION: ESI+
5790 LICENSE: CC BY-NC 5348 LICENSE: CC BY-NC
5791 COMMENT:
5792 COMPOUND_NAME: Propiconazole 5349 COMPOUND_NAME: Propiconazole
5793 RETENTION_TIME: 6.999194 5350 RETENTION_TIME: 6.999194
5794 PRECURSOR_MZ: 342.0777 5351 PRECURSOR_MZ: 342.0777
5795 ADDUCT: [M+H]+ 5352 ADDUCT: [M+H]+
5796 COLLISION_ENERGY:
5797 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5798 NUM PEAKS: 5 5354 NUM PEAKS: 5
5799 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5355 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5800 158.97626 24240670.0 "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" 5356 158.97626 24240670.0 "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 1323126.0 "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" 5357 172.9556 1323126.0 "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"
5805 SCANNUMBER: 2993 5361 SCANNUMBER: 2993
5806 IONMODE: positive 5362 IONMODE: positive
5807 SPECTRUMTYPE: Centroid 5363 SPECTRUMTYPE: Centroid
5808 FORMULA: C16H22N3OCl 5364 FORMULA: C16H22N3OCl
5809 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N 5365 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
5810 INCHI:
5811 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O 5366 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
5812 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5367 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5813 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5368 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5814 IONIZATION: ESI+ 5369 IONIZATION: ESI+
5815 LICENSE: CC BY-NC 5370 LICENSE: CC BY-NC
5816 COMMENT:
5817 COMPOUND_NAME: Tebuconazole 5371 COMPOUND_NAME: Tebuconazole
5818 RETENTION_TIME: 6.933391 5372 RETENTION_TIME: 6.933391
5819 PRECURSOR_MZ: 308.1532 5373 PRECURSOR_MZ: 308.1532
5820 ADDUCT: [M+H]+ 5374 ADDUCT: [M+H]+
5821 COLLISION_ENERGY:
5822 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5823 NUM PEAKS: 15 5376 NUM PEAKS: 15
5824 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5377 89.03882 78455.0 "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 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 5378 103.05439 150981.0 "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 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5379 115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5840 SCANNUMBER: 1845 5393 SCANNUMBER: 1845
5841 IONMODE: positive 5394 IONMODE: positive
5842 SPECTRUMTYPE: Centroid 5395 SPECTRUMTYPE: Centroid
5843 FORMULA: C13H11N3OCl2F4 5396 FORMULA: C13H11N3OCl2F4
5844 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N 5397 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
5845 INCHI:
5846 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F 5398 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
5847 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5848 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5849 IONIZATION: ESI+ 5401 IONIZATION: ESI+
5850 LICENSE: CC BY-NC 5402 LICENSE: CC BY-NC
5851 COMMENT:
5852 COMPOUND_NAME: Tetraconazole 5403 COMPOUND_NAME: Tetraconazole
5853 RETENTION_TIME: 6.434036 5404 RETENTION_TIME: 6.434036
5854 PRECURSOR_MZ: 372.0302 5405 PRECURSOR_MZ: 372.0302
5855 ADDUCT: [M+H]+ 5406 ADDUCT: [M+H]+
5856 COLLISION_ENERGY:
5857 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5858 NUM PEAKS: 6 5408 NUM PEAKS: 6
5859 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5409 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5860 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 5410 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
5861 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" 5411 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
5866 SCANNUMBER: 2640 5416 SCANNUMBER: 2640
5867 IONMODE: positive 5417 IONMODE: positive
5868 SPECTRUMTYPE: Centroid 5418 SPECTRUMTYPE: Centroid
5869 FORMULA: C15H15N3OClF3 5419 FORMULA: C15H15N3OClF3
5870 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N 5420 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
5871 INCHI:
5872 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 5421 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
5873 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5874 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5875 IONIZATION: ESI+ 5424 IONIZATION: ESI+
5876 LICENSE: CC BY-NC 5425 LICENSE: CC BY-NC
5877 COMMENT:
5878 COMPOUND_NAME: Triflumizole 5426 COMPOUND_NAME: Triflumizole
5879 RETENTION_TIME: 6.821252 5427 RETENTION_TIME: 6.821252
5880 PRECURSOR_MZ: 346.094 5428 PRECURSOR_MZ: 346.094
5881 ADDUCT: [M+H]+ 5429 ADDUCT: [M+H]+
5882 COLLISION_ENERGY:
5883 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5884 NUM PEAKS: 2 5431 NUM PEAKS: 2
5885 278.05542 29552484.0 "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" 5432 278.05542 29552484.0 "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 955540.0 "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" 5433 346.09351 955540.0 "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 5434
5888 SCANNUMBER: 2549 5435 SCANNUMBER: 2549
5889 IONMODE: positive 5436 IONMODE: positive
5890 SPECTRUMTYPE: Centroid 5437 SPECTRUMTYPE: Centroid
5891 FORMULA: C17H20N3OCl 5438 FORMULA: C17H20N3OCl
5892 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N 5439 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
5893 INCHI:
5894 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C 5440 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
5895 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5441 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5896 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5897 IONIZATION: ESI+ 5443 IONIZATION: ESI+
5898 LICENSE: CC BY-NC 5444 LICENSE: CC BY-NC
5899 COMMENT:
5900 COMPOUND_NAME: Triticonazole 5445 COMPOUND_NAME: Triticonazole
5901 RETENTION_TIME: 6.793731 5446 RETENTION_TIME: 6.793731
5902 PRECURSOR_MZ: 318.1369 5447 PRECURSOR_MZ: 318.1369
5903 ADDUCT: [M+H]+ 5448 ADDUCT: [M+H]+
5904 COLLISION_ENERGY:
5905 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5906 NUM PEAKS: 59 5450 NUM PEAKS: 59
5907 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5451 89.03882 57349.0 "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 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5452 91.05464 43853.0 "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 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 5453 95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
5967 SCANNUMBER: 3229 5511 SCANNUMBER: 3229
5968 IONMODE: positive 5512 IONMODE: positive
5969 SPECTRUMTYPE: Centroid 5513 SPECTRUMTYPE: Centroid
5970 FORMULA: C43H69NO10 5514 FORMULA: C43H69NO10
5971 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N 5515 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
5972 INCHI:
5973 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 5516 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
5974 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5975 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5518 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5976 IONIZATION: ESI+ 5519 IONIZATION: ESI+
5977 LICENSE: CC BY-NC 5520 LICENSE: CC BY-NC
5978 COMMENT:
5979 COMPOUND_NAME: Spinetoram L 5521 COMPOUND_NAME: Spinetoram L
5980 RETENTION_TIME: 6.970665 5522 RETENTION_TIME: 6.970665
5981 PRECURSOR_MZ: 760.5021 5523 PRECURSOR_MZ: 760.5021
5982 ADDUCT: [M+H]+ 5524 ADDUCT: [M+H]+
5983 COLLISION_ENERGY:
5984 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5985 NUM PEAKS: 21 5526 NUM PEAKS: 21
5986 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 5527 85.06505 76410.0 "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 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 5528 87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
5988 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" 5529 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
6008 SCANNUMBER: 3373 5549 SCANNUMBER: 3373
6009 IONMODE: positive 5550 IONMODE: positive
6010 SPECTRUMTYPE: Centroid 5551 SPECTRUMTYPE: Centroid
6011 FORMULA: C49H75NO13 5552 FORMULA: C49H75NO13
6012 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N 5553 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
6013 INCHI:
6014 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 5554 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
6015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6017 IONIZATION: ESI+ 5557 IONIZATION: ESI+
6018 LICENSE: CC BY-NC 5558 LICENSE: CC BY-NC
6019 COMMENT:
6020 COMPOUND_NAME: Emamectin benzoate 5559 COMPOUND_NAME: Emamectin benzoate
6021 RETENTION_TIME: 6.999389 5560 RETENTION_TIME: 6.999389
6022 PRECURSOR_MZ: 886.5328 5561 PRECURSOR_MZ: 886.5328
6023 ADDUCT: [M+H]+ 5562 ADDUCT: [M+H]+
6024 COLLISION_ENERGY:
6025 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6026 NUM PEAKS: 11 5564 NUM PEAKS: 11
6027 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" 5565 95.04928 292923.0 "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 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" 5566 98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
6029 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 5567 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
6039 SCANNUMBER: 1283 5577 SCANNUMBER: 1283
6040 IONMODE: positive 5578 IONMODE: positive
6041 SPECTRUMTYPE: Centroid 5579 SPECTRUMTYPE: Centroid
6042 FORMULA: C20H33NO 5580 FORMULA: C20H33NO
6043 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N 5581 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
6044 INCHI:
6045 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C 5582 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
6046 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6047 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5584 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6048 IONIZATION: ESI+ 5585 IONIZATION: ESI+
6049 LICENSE: CC BY-NC 5586 LICENSE: CC BY-NC
6050 COMMENT:
6051 COMPOUND_NAME: Fenpropimorph 5587 COMPOUND_NAME: Fenpropimorph
6052 RETENTION_TIME: 4.613603 5588 RETENTION_TIME: 4.613603
6053 PRECURSOR_MZ: 304.2642 5589 PRECURSOR_MZ: 304.2642
6054 ADDUCT: [M+H]+ 5590 ADDUCT: [M+H]+
6055 COLLISION_ENERGY:
6056 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6057 NUM PEAKS: 14 5592 NUM PEAKS: 14
6058 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5593 91.05441 1025363.0 "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 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" 5594 98.09655 5764430.0 "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 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" 5595 102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
6073 SCANNUMBER: 4501 5608 SCANNUMBER: 4501
6074 IONMODE: positive 5609 IONMODE: positive
6075 SPECTRUMTYPE: Centroid 5610 SPECTRUMTYPE: Centroid
6076 FORMULA: C21H24O4Cl2 5611 FORMULA: C21H24O4Cl2
6077 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N 5612 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
6078 INCHI:
6079 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C 5613 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
6080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6082 IONIZATION: ESI+ 5616 IONIZATION: ESI+
6083 LICENSE: CC BY-NC 5617 LICENSE: CC BY-NC
6084 COMMENT:
6085 COMPOUND_NAME: Spirodiclofen 5618 COMPOUND_NAME: Spirodiclofen
6086 RETENTION_TIME: 7.279784 5619 RETENTION_TIME: 7.279784
6087 PRECURSOR_MZ: 411.1127 5620 PRECURSOR_MZ: 411.1127
6088 ADDUCT: [M+H]+ 5621 ADDUCT: [M+H]+
6089 COLLISION_ENERGY:
6090 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6091 NUM PEAKS: 3 5623 NUM PEAKS: 3
6092 313.03357 548684.0 5624 313.03357 548684.0
6093 313.03952 12618725.0 "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" 5625 313.03952 12618725.0 "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 2380661.0 "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" 5626 411.11246 2380661.0 "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"
6096 SCANNUMBER: 2899 5628 SCANNUMBER: 2899
6097 IONMODE: positive 5629 IONMODE: positive
6098 SPECTRUMTYPE: Centroid 5630 SPECTRUMTYPE: Centroid
6099 FORMULA: C41H65NO10 5631 FORMULA: C41H65NO10
6100 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N 5632 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
6101 INCHI:
6102 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 5633 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
6103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6104 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6105 IONIZATION: ESI+ 5636 IONIZATION: ESI+
6106 LICENSE: CC BY-NC 5637 LICENSE: CC BY-NC
6107 COMMENT:
6108 COMPOUND_NAME: Spinosad 5638 COMPOUND_NAME: Spinosad
6109 RETENTION_TIME: 6.884336 5639 RETENTION_TIME: 6.884336
6110 PRECURSOR_MZ: 732.4695 5640 PRECURSOR_MZ: 732.4695
6111 ADDUCT: [M+H]+ 5641 ADDUCT: [M+H]+
6112 COLLISION_ENERGY:
6113 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6114 NUM PEAKS: 24 5643 NUM PEAKS: 24
6115 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 5644 85.06505 290872.0 "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 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" 5645 95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
6117 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" 5646 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
6140 SCANNUMBER: 1978 5669 SCANNUMBER: 1978
6141 IONMODE: positive 5670 IONMODE: positive
6142 SPECTRUMTYPE: Centroid 5671 SPECTRUMTYPE: Centroid
6143 FORMULA: C21H27NO5 5672 FORMULA: C21H27NO5
6144 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N 5673 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
6145 INCHI:
6146 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C 5674 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
6147 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5675 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6148 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5676 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6149 IONIZATION: ESI+ 5677 IONIZATION: ESI+
6150 LICENSE: CC BY-NC 5678 LICENSE: CC BY-NC
6151 COMMENT:
6152 COMPOUND_NAME: Spirotetramat 5679 COMPOUND_NAME: Spirotetramat
6153 RETENTION_TIME: 6.637813 5680 RETENTION_TIME: 6.637813
6154 PRECURSOR_MZ: 374.1972 5681 PRECURSOR_MZ: 374.1972
6155 ADDUCT: [M+H]+ 5682 ADDUCT: [M+H]+
6156 COLLISION_ENERGY:
6157 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6158 NUM PEAKS: 25 5684 NUM PEAKS: 25
6159 117.07031 3145654.0 "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" 5685 117.07031 3145654.0 "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 1788706.0 "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" 5686 119.08569 1788706.0 "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 559926.0 "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" 5687 131.08598 559926.0 "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"
6185 SCANNUMBER: 2785 5711 SCANNUMBER: 2785
6186 IONMODE: positive 5712 IONMODE: positive
6187 SPECTRUMTYPE: Centroid 5713 SPECTRUMTYPE: Centroid
6188 FORMULA: C42H69NO10 5714 FORMULA: C42H69NO10
6189 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N 5715 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
6190 INCHI:
6191 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 5716 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
6192 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6193 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6194 IONIZATION: ESI+ 5719 IONIZATION: ESI+
6195 LICENSE: CC BY-NC 5720 LICENSE: CC BY-NC
6196 COMMENT:
6197 COMPOUND_NAME: Spinetoram J 5721 COMPOUND_NAME: Spinetoram J
6198 RETENTION_TIME: 6.875065 5722 RETENTION_TIME: 6.875065
6199 PRECURSOR_MZ: 748.4996 5723 PRECURSOR_MZ: 748.4996
6200 ADDUCT: [M+H]+ 5724 ADDUCT: [M+H]+
6201 COLLISION_ENERGY:
6202 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6203 NUM PEAKS: 19 5726 NUM PEAKS: 19
6204 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 5727 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
6205 95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" 5728 95.04928 288081.0 "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 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" 5729 97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
6224 SCANNUMBER: 1646 5747 SCANNUMBER: 1646
6225 IONMODE: positive 5748 IONMODE: positive
6226 SPECTRUMTYPE: Centroid 5749 SPECTRUMTYPE: Centroid
6227 FORMULA: C25H24N4F6 5750 FORMULA: C25H24N4F6
6228 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N 5751 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
6229 INCHI:
6230 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F 5752 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
6231 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5753 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6232 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6233 IONIZATION: ESI+ 5755 IONIZATION: ESI+
6234 LICENSE: CC BY-NC 5756 LICENSE: CC BY-NC
6235 COMMENT:
6236 COMPOUND_NAME: Hydramethylnon 5757 COMPOUND_NAME: Hydramethylnon
6237 RETENTION_TIME: 6.67979 5758 RETENTION_TIME: 6.67979
6238 PRECURSOR_MZ: 495.1986 5759 PRECURSOR_MZ: 495.1986
6239 ADDUCT: [M+H]+ 5760 ADDUCT: [M+H]+
6240 COLLISION_ENERGY:
6241 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6242 NUM PEAKS: 48 5762 NUM PEAKS: 48
6243 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" 5763 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
6244 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" 5764 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
6245 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" 5765 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
6292 SCANNUMBER: 742 5812 SCANNUMBER: 742
6293 IONMODE: positive 5813 IONMODE: positive
6294 SPECTRUMTYPE: Centroid 5814 SPECTRUMTYPE: Centroid
6295 FORMULA: C11H16N2O2 5815 FORMULA: C11H16N2O2
6296 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N 5816 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6297 INCHI:
6298 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O 5817 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5818 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5819 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6301 IONIZATION: ESI+ 5820 IONIZATION: ESI+
6302 LICENSE: CC BY-NC 5821 LICENSE: CC BY-NC
6303 COMMENT:
6304 COMPOUND_NAME: Aminocarb_1 5822 COMPOUND_NAME: Aminocarb_1
6305 RETENTION_TIME: 0.8035756 5823 RETENTION_TIME: 0.8035756
6306 PRECURSOR_MZ: 209.129 5824 PRECURSOR_MZ: 209.129
6307 ADDUCT: [M+H]+ 5825 ADDUCT: [M+H]+
6308 COLLISION_ENERGY:
6309 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6310 NUM PEAKS: 5 5827 NUM PEAKS: 5
6311 120.05733 176701.0 "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" 5828 120.05733 176701.0 "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 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 5829 122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
6313 136.07611 928093.0 "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" 5830 136.07611 928093.0 "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"
6317 SCANNUMBER: 1198 5834 SCANNUMBER: 1198
6318 IONMODE: positive 5835 IONMODE: positive
6319 SPECTRUMTYPE: Centroid 5836 SPECTRUMTYPE: Centroid
6320 FORMULA: C11H16N2O2 5837 FORMULA: C11H16N2O2
6321 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N 5838 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6322 INCHI:
6323 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O 5839 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6326 IONIZATION: ESI+ 5842 IONIZATION: ESI+
6327 LICENSE: CC BY-NC 5843 LICENSE: CC BY-NC
6328 COMMENT:
6329 COMPOUND_NAME: Aminocarb_2 5844 COMPOUND_NAME: Aminocarb_2
6330 RETENTION_TIME: 1.13997 5845 RETENTION_TIME: 1.13997
6331 PRECURSOR_MZ: 209.129 5846 PRECURSOR_MZ: 209.129
6332 ADDUCT: [M+H]+ 5847 ADDUCT: [M+H]+
6333 COLLISION_ENERGY:
6334 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6335 NUM PEAKS: 5 5849 NUM PEAKS: 5
6336 120.05733 247123.0 "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" 5850 120.05733 247123.0 "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 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 5851 122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
6338 136.07611 1253139.0 "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" 5852 136.07611 1253139.0 "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"
6342 SCANNUMBER: 687 5856 SCANNUMBER: 687
6343 IONMODE: positive 5857 IONMODE: positive
6344 SPECTRUMTYPE: Centroid 5858 SPECTRUMTYPE: Centroid
6345 FORMULA: C9H20N2O2 5859 FORMULA: C9H20N2O2
6346 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N 5860 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6347 INCHI:
6348 SMILES: CCCOC(=NCCCN(C)C)O 5861 SMILES: CCCOC(=NCCCN(C)C)O
6349 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6351 IONIZATION: ESI+ 5864 IONIZATION: ESI+
6352 LICENSE: CC BY-NC 5865 LICENSE: CC BY-NC
6353 COMMENT:
6354 COMPOUND_NAME: Propamocarb_1 5866 COMPOUND_NAME: Propamocarb_1
6355 RETENTION_TIME: 0.7535679 5867 RETENTION_TIME: 0.7535679
6356 PRECURSOR_MZ: 189.1603 5868 PRECURSOR_MZ: 189.1603
6357 ADDUCT: [M+H]+ 5869 ADDUCT: [M+H]+
6358 COLLISION_ENERGY:
6359 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6360 NUM PEAKS: 2 5871 NUM PEAKS: 2
6361 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 5872 86.0966 201548.0 "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 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" 5873 102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
6363 5874
6364 SCANNUMBER: 1108 5875 SCANNUMBER: 1108
6365 IONMODE: positive 5876 IONMODE: positive
6366 SPECTRUMTYPE: Centroid 5877 SPECTRUMTYPE: Centroid
6367 FORMULA: C9H20N2O2 5878 FORMULA: C9H20N2O2
6368 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N 5879 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6369 INCHI:
6370 SMILES: CCCOC(=NCCCN(C)C)O 5880 SMILES: CCCOC(=NCCCN(C)C)O
6371 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6372 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6373 IONIZATION: ESI+ 5883 IONIZATION: ESI+
6374 LICENSE: CC BY-NC 5884 LICENSE: CC BY-NC
6375 COMMENT:
6376 COMPOUND_NAME: Propamocarb_2 5885 COMPOUND_NAME: Propamocarb_2
6377 RETENTION_TIME: 1.081971 5886 RETENTION_TIME: 1.081971
6378 PRECURSOR_MZ: 189.1603 5887 PRECURSOR_MZ: 189.1603
6379 ADDUCT: [M+H]+ 5888 ADDUCT: [M+H]+
6380 COLLISION_ENERGY:
6381 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6382 NUM PEAKS: 2 5890 NUM PEAKS: 2
6383 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 5891 86.0966 107829.0 "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 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" 5892 102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
6385 5893
6386 SCANNUMBER: 711 5894 SCANNUMBER: 711
6387 IONMODE: positive 5895 IONMODE: positive
6388 SPECTRUMTYPE: Centroid 5896 SPECTRUMTYPE: Centroid
6389 FORMULA: C11H15N3O2 5897 FORMULA: C11H15N3O2
6390 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N 5898 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6391 INCHI:
6392 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O 5899 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6393 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5900 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6394 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6395 IONIZATION: ESI+ 5902 IONIZATION: ESI+
6396 LICENSE: CC BY-NC 5903 LICENSE: CC BY-NC
6397 COMMENT:
6398 COMPOUND_NAME: Formetanate_1 5904 COMPOUND_NAME: Formetanate_1
6399 RETENTION_TIME: 0.7730471 5905 RETENTION_TIME: 0.7730471
6400 PRECURSOR_MZ: 222.1239 5906 PRECURSOR_MZ: 222.1239
6401 ADDUCT: [M+H]+ 5907 ADDUCT: [M+H]+
6402 COLLISION_ENERGY:
6403 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6404 NUM PEAKS: 13 5909 NUM PEAKS: 13
6405 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 5910 93.03365 1796.0 "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 1981.0 "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" 5911 107.04935 1981.0 "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 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 5912 111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
6419 SCANNUMBER: 1161 5924 SCANNUMBER: 1161
6420 IONMODE: positive 5925 IONMODE: positive
6421 SPECTRUMTYPE: Centroid 5926 SPECTRUMTYPE: Centroid
6422 FORMULA: C11H15N3O2 5927 FORMULA: C11H15N3O2
6423 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N 5928 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6424 INCHI:
6425 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O 5929 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6426 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5930 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6427 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5931 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6428 IONIZATION: ESI+ 5932 IONIZATION: ESI+
6429 LICENSE: CC BY-NC 5933 LICENSE: CC BY-NC
6430 COMMENT:
6431 COMPOUND_NAME: Formetanate_2 5934 COMPOUND_NAME: Formetanate_2
6432 RETENTION_TIME: 1.13043 5935 RETENTION_TIME: 1.13043
6433 PRECURSOR_MZ: 222.1239 5936 PRECURSOR_MZ: 222.1239
6434 ADDUCT: [M+H]+ 5937 ADDUCT: [M+H]+
6435 COLLISION_ENERGY:
6436 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6437 NUM PEAKS: 15 5939 NUM PEAKS: 15
6438 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 5940 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
6439 93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 5941 93.03365 27201.0 "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 4024.0 "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" 5942 107.04935 4024.0 "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"
6454 SCANNUMBER: 1328 5956 SCANNUMBER: 1328
6455 IONMODE: positive 5957 IONMODE: positive
6456 SPECTRUMTYPE: Centroid 5958 SPECTRUMTYPE: Centroid
6457 FORMULA: C12H18N2O2 5959 FORMULA: C12H18N2O2
6458 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N 5960 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
6459 INCHI:
6460 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O 5961 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
6461 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5962 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6462 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5963 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6463 IONIZATION: ESI+ 5964 IONIZATION: ESI+
6464 LICENSE: CC BY-NC 5965 LICENSE: CC BY-NC
6465 COMMENT:
6466 COMPOUND_NAME: Mexacarbate 5966 COMPOUND_NAME: Mexacarbate
6467 RETENTION_TIME: 1.682191 5967 RETENTION_TIME: 1.682191
6468 PRECURSOR_MZ: 223.1443 5968 PRECURSOR_MZ: 223.1443
6469 ADDUCT: [M+H]+ 5969 ADDUCT: [M+H]+
6470 COLLISION_ENERGY:
6471 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6472 NUM PEAKS: 5 5971 NUM PEAKS: 5
6473 134.07283 2632951.0 "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" 5972 134.07283 2632951.0 "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 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 5973 136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
6475 150.092 1572118.0 "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" 5974 150.092 1572118.0 "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"
6479 SCANNUMBER: 3999 5978 SCANNUMBER: 3999
6480 IONMODE: positive 5979 IONMODE: positive
6481 SPECTRUMTYPE: Centroid 5980 SPECTRUMTYPE: Centroid
6482 FORMULA: C19H21N2OCl 5981 FORMULA: C19H21N2OCl
6483 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N 5982 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
6484 INCHI:
6485 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 5983 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
6486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5984 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6487 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5985 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6488 IONIZATION: ESI+ 5986 IONIZATION: ESI+
6489 LICENSE: CC BY-NC 5987 LICENSE: CC BY-NC
6490 COMMENT:
6491 COMPOUND_NAME: Monceren 5988 COMPOUND_NAME: Monceren
6492 RETENTION_TIME: 7.14553 5989 RETENTION_TIME: 7.14553
6493 PRECURSOR_MZ: 329.1426 5990 PRECURSOR_MZ: 329.1426
6494 ADDUCT: [M+H]+ 5991 ADDUCT: [M+H]+
6495 COLLISION_ENERGY:
6496 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6497 NUM PEAKS: 5 5993 NUM PEAKS: 5
6498 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5994 89.03881 550831.0 "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 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 5995 94.06543 635265.0 "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 446416.0 "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" 5996 106.06545 446416.0 "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"
6504 SCANNUMBER: 2271 6000 SCANNUMBER: 2271
6505 IONMODE: positive 6001 IONMODE: positive
6506 SPECTRUMTYPE: Centroid 6002 SPECTRUMTYPE: Centroid
6507 FORMULA: C16H16N2O4 6003 FORMULA: C16H16N2O4
6508 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N 6004 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
6509 INCHI:
6510 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O 6005 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
6511 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6512 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 6007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6513 IONIZATION: ESI+ 6008 IONIZATION: ESI+
6514 LICENSE: CC BY-NC 6009 LICENSE: CC BY-NC
6515 COMMENT:
6516 COMPOUND_NAME: Desmedipham 6010 COMPOUND_NAME: Desmedipham
6517 RETENTION_TIME: 6.430396 6011 RETENTION_TIME: 6.430396
6518 PRECURSOR_MZ: 301.1192 6012 PRECURSOR_MZ: 301.1192
6519 ADDUCT: [M+H]+ 6013 ADDUCT: [M+H]+
6520 COLLISION_ENERGY:
6521 INSTRUMENT_TYPE: LC-ESI-Orbitrap 6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6522 NUM PEAKS: 3 6015 NUM PEAKS: 3
6523 136.03947 1773399.0 "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" 6016 136.03947 1773399.0 "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 1002798.0 "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" 6017 154.04993 1002798.0 "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 6480130.0 "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" 6018 182.08162 6480130.0 "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"
6527 SCANNUMBER: 2458 6020 SCANNUMBER: 2458
6528 IONMODE: positive 6021 IONMODE: positive
6529 SPECTRUMTYPE: Centroid 6022 SPECTRUMTYPE: Centroid
6530 FORMULA: C16H16N2O4 6023 FORMULA: C16H16N2O4
6531 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N 6024 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
6532 INCHI:
6533 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O 6025 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
6534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6026 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6535 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 6027 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6536 IONIZATION: ESI+ 6028 IONIZATION: ESI+
6537 LICENSE: CC BY-NC 6029 LICENSE: CC BY-NC
6538 COMMENT:
6539 COMPOUND_NAME: Phenmedipham 6030 COMPOUND_NAME: Phenmedipham
6540 RETENTION_TIME: 6.570995 6031 RETENTION_TIME: 6.570995
6541 PRECURSOR_MZ: 301.1185 6032 PRECURSOR_MZ: 301.1185
6542 ADDUCT: [M+H]+ 6033 ADDUCT: [M+H]+
6543 COLLISION_ENERGY:
6544 INSTRUMENT_TYPE: LC-ESI-Orbitrap 6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6545 NUM PEAKS: 2 6035 NUM PEAKS: 2
6546 136.03947 2596929.0 "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" 6036 136.03947 2596929.0 "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 7038054.0 "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" 6037 168.06587 7038054.0 "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"
6548 6038