comparison test-data/convert/mgf_out.mgf @ 0:9ff95a1a2705 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:9ff95a1a2705
1 BEGIN IONS
2 SCANNUMBER=1161
3 IONMODE=Positive
4 SPECTRUMTYPE=Centroid
5 FORMULA=C4H10NO3PS
6 INCHIKEY=YASYVMFAVPKPKE-SECBINFHSA-N
7 INCHI=
8 SMILES=COP(=O)(N=C(O)C)SC
9 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
10 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
11 IONIZATION=ESI+
12 LICENSE=CC BY-NC
13 COMMENT=
14 NUM_PEAKS=16
15 COMPOUND_NAME=Acephate
16 RETENTION_TIME=1.232997
17 PRECURSOR_MZ=184.0194
18 ADDUCT=[M+H]+
19 COLLISION_ENERGY=
20 INSTRUMENT_TYPE=LC-ESI-Orbitrap
21 90.09368 1128.0
22 93.11512 1241.0
23 95.10279 1118.0
24 101.31465 1152.0
25 102.90688 1322.0
26 103.98039 1201.0
27 112.01607 12289.0
28 112.99994 38027.0
29 115.00399 1634.0
30 124.98121 922.0
31 128.97701 9208.0
32 132.57193 1350.0
33 135.84808 1428.0
34 142.99275 16419.0
35 147.94205 1750.0
36 173.5094 2353.0
37 END IONS
38
39 BEGIN IONS
40 SCANNUMBER=2257
41 IONMODE=Positive
42 SPECTRUMTYPE=Centroid
43 FORMULA=C12H11NO2
44 INCHIKEY=CVXBEEMKQHEXEN-UHFFFAOYSA-N
45 INCHI=
46 SMILES=CN=C(Oc1cccc2c1cccc2)O
47 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
48 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
49 IONIZATION=ESI+
50 LICENSE=CC BY-NC
51 COMMENT=
52 PEAK_COMMENTS={145.06491: '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'}
53 NUM_PEAKS=1
54 COMPOUND_NAME=Carbaryl
55 RETENTION_TIME=5.259445
56 PRECURSOR_MZ=202.0863
57 ADDUCT=[M+H]+
58 COLLISION_ENERGY=
59 INSTRUMENT_TYPE=LC-ESI-Orbitrap
60 145.06491 1326147.0
61 END IONS
62
63 BEGIN IONS
64 SCANNUMBER=1516
65 IONMODE=Positive
66 SPECTRUMTYPE=Centroid
67 FORMULA=C8H16NO5P
68 INCHIKEY=VEENJGZXVHKXNB-UHFFFAOYSA-N
69 INCHI=
70 SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC
71 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
72 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
73 IONIZATION=ESI+
74 LICENSE=CC BY-NC
75 COMMENT=
76 PEAK_COMMENTS={112.07591: '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', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}
77 NUM_PEAKS=5
78 COMPOUND_NAME=Dicrotophos
79 RETENTION_TIME=2.025499
80 PRECURSOR_MZ=238.0844
81 ADDUCT=[M+H]+
82 COLLISION_ENERGY=
83 INSTRUMENT_TYPE=LC-ESI-Orbitrap
84 112.074 102027.0
85 112.07591 9070987.0
86 127.01563 3230337.0
87 193.02605 7897744.0
88 238.08437 2973124.0
89 END IONS
90
91 BEGIN IONS
92 SCANNUMBER=1865
93 IONMODE=Positive
94 SPECTRUMTYPE=Centroid
95 FORMULA=C5H12NO3PS2
96 INCHIKEY=MCWXGJITAZMZEV-UHFFFAOYSA-N
97 INCHI=
98 SMILES=CN=C(CSP(=S)(OC)OC)O
99 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
100 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
101 IONIZATION=ESI+
102 LICENSE=CC BY-NC
103 COMMENT=
104 PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}
105 NUM_PEAKS=8
106 COMPOUND_NAME=Dimethoate
107 RETENTION_TIME=2.866696
108 PRECURSOR_MZ=230.0072
109 ADDUCT=[M+H]+
110 COLLISION_ENERGY=
111 INSTRUMENT_TYPE=LC-ESI-Orbitrap
112 88.0219 548446.0
113 124.98233 183861.0
114 142.99275 722053.0
115 156.95422 80792.0
116 170.97 1426256.0
117 197.98123 240915.0
118 198.96501 5415933.0
119 230.00722 497851.0
120 END IONS
121
122 BEGIN IONS
123 SCANNUMBER=3852
124 IONMODE=Positive
125 SPECTRUMTYPE=Centroid
126 FORMULA=C21H22NO4Cl
127 INCHIKEY=QNBTYORWCCMPQP-UHFFFAOYSA-N
128 INCHI=
129 SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
130 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
131 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
132 IONIZATION=ESI+
133 LICENSE=CC BY-NC
134 COMMENT=
135 PEAK_COMMENTS={114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: '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', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}
136 NUM_PEAKS=22
137 COMPOUND_NAME=Dimethomorph
138 RETENTION_TIME=7.060486
139 PRECURSOR_MZ=388.1316
140 ADDUCT=[M+H]+
141 COLLISION_ENERGY=
142 INSTRUMENT_TYPE=LC-ESI-Orbitrap
143 114.05532 468862.0
144 125.01571 886745.0
145 138.99484 4138370.0
146 155.0705 425164.0
147 165.05519 15513399.0
148 165.06543 350695.0
149 195.08057 386226.0
150 215.0262 490061.0
151 223.07544 702025.0
152 227.02576 230514.0
153 229.04225 216308.0
154 235.07555 241142.0
155 238.09914 1323577.0
156 242.04929 2449236.0
157 243.02142 891584.0
158 257.03726 578874.0
159 258.04443 3232295.0
160 266.0943 358273.0
161 270.04492 608851.0
162 273.06772 3866006.0
163 286.03912 483547.0
164 301.06311 4060551.0
165 END IONS
166
167 BEGIN IONS
168 SCANNUMBER=1009
169 IONMODE=Positive
170 SPECTRUMTYPE=Centroid
171 FORMULA=C2H8NO2PS
172 INCHIKEY=NNKVPIKMPCQWCG-ZCFIWIBFSA-N
173 INCHI=
174 SMILES=COP(=O)(SC)N
175 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
176 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
177 IONIZATION=ESI+
178 LICENSE=CC BY-NC
179 COMMENT=
180 PEAK_COMMENTS={109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}
181 NUM_PEAKS=4
182 COMPOUND_NAME=Methamidophos
183 RETENTION_TIME=1.153307
184 PRECURSOR_MZ=142.0089
185 ADDUCT=[M+H]+
186 COLLISION_ENERGY=
187 INSTRUMENT_TYPE=LC-ESI-Orbitrap
188 98.00042 37721.0
189 109.98272 71172.0
190 112.01607 2867923.0
191 127.99321 75837.0
192 END IONS
193
194 BEGIN IONS
195 SCANNUMBER=1924
196 IONMODE=Positive
197 SPECTRUMTYPE=Centroid
198 FORMULA=C7H13O6P
199 INCHIKEY=GEPDYQSQVLXLEU-UHFFFAOYSA-N
200 INCHI=
201 SMILES=COC(=O)C=C(OP(=O)(OC)OC)C
202 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
203 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
204 IONIZATION=ESI+
205 LICENSE=CC BY-NC
206 COMMENT=
207 PEAK_COMMENTS={99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: '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', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}
208 NUM_PEAKS=4
209 COMPOUND_NAME=Mevinphos
210 RETENTION_TIME=2.876307
211 PRECURSOR_MZ=225.0525
212 ADDUCT=[M+H]+
213 COLLISION_ENERGY=
214 INSTRUMENT_TYPE=LC-ESI-Orbitrap
215 99.04416 295529.0
216 127.01563 1960973.0
217 193.02605 1150190.0
218 225.05209 101872.0
219 END IONS
220
221 BEGIN IONS
222 SCANNUMBER=1246
223 IONMODE=Positive
224 SPECTRUMTYPE=Centroid
225 FORMULA=C5H12NO4PS
226 INCHIKEY=PZXOQEXFMJCDPG-UHFFFAOYSA-N
227 INCHI=
228 SMILES=CN=C(CSP(=O)(OC)OC)O
229 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
230 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
231 IONIZATION=ESI+
232 LICENSE=CC BY-NC
233 COMMENT=
234 PEAK_COMMENTS={104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}
235 NUM_PEAKS=5
236 COMPOUND_NAME=Omethoate
237 RETENTION_TIME=1.33423
238 PRECURSOR_MZ=214.0303
239 ADDUCT=[M+H]+
240 COLLISION_ENERGY=
241 INSTRUMENT_TYPE=LC-ESI-Orbitrap
242 104.01654 86844.0
243 124.98233 194375.0
244 127.01563 4696021.0
245 128.97701 47970.0
246 142.99275 4310988.0
247 END IONS
248
249 BEGIN IONS
250 SCANNUMBER=5447
251 IONMODE=Positive
252 SPECTRUMTYPE=Centroid
253 FORMULA=C16H20O6P2S3
254 INCHIKEY=WWJZWCUNLNYYAU-UHFFFAOYSA-N
255 INCHI=
256 SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
257 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
258 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
259 IONIZATION=ESI+
260 LICENSE=CC BY-NC
261 COMMENT=
262 PEAK_COMMENTS={124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: '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', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}
263 NUM_PEAKS=44
264 COMPOUND_NAME=Temephos
265 RETENTION_TIME=7.736881
266 PRECURSOR_MZ=466.9978
267 ADDUCT=[M+H]+
268 COLLISION_ENERGY=
269 INSTRUMENT_TYPE=LC-ESI-Orbitrap
270 124.98233 218400.0
271 125.00596 124192.0
272 127.01563 590561.0
273 139.02167 79978.0
274 139.05467 105470.0
275 140.95975 428071.0
276 142.99275 7482486.0
277 154.99849 619650.0
278 157.00861 365474.0
279 171.02641 502869.0
280 172.03448 151150.0
281 183.02695 176056.0
282 184.03453 206568.0
283 187.02121 240339.0
284 199.02151 245544.0
285 200.02902 385101.0
286 201.03729 198527.0
287 211.03268 88063.0
288 215.01689 538632.0
289 217.03214 259530.0
290 218.98798 87371.0
291 219.02972 94609.0
292 230.99336 108101.0
293 232.03233 244260.0
294 233.00958 88058.0
295 247.02538 224924.0
296 248.03291 127038.0
297 261.98486 132283.0
298 262.99268 185876.0
299 264.00052 186556.0
300 278.98856 208891.0
301 293.00336 81563.0
302 293.99384 84250.0
303 294.96494 87413.0
304 296.99844 481380.0
305 298.0065 151600.0
306 311.01453 119733.0
307 313.01282 181581.0
308 327.99893 299098.0
309 341.00787 2218540.0
310 342.01566 293721.0
311 356.03104 227870.0
312 357.03922 75786.0
313 387.9765 125383.0
314 END IONS
315
316 BEGIN IONS
317 SCANNUMBER=1625
318 IONMODE=Positive
319 SPECTRUMTYPE=Centroid
320 FORMULA=C4H8O4Cl3P
321 INCHIKEY=NFACJZMKEDPNKN-VKHMYHEASA-N
322 INCHI=
323 SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC
324 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
325 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
326 IONIZATION=ESI+
327 LICENSE=CC BY-NC
328 COMMENT=
329 PEAK_COMMENTS={97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}
330 NUM_PEAKS=4
331 COMPOUND_NAME=Trichlorfon
332 RETENTION_TIME=2.242985
333 PRECURSOR_MZ=256.9308
334 ADDUCT=[M+H]+
335 COLLISION_ENERGY=
336 INSTRUMENT_TYPE=LC-ESI-Orbitrap
337 93.01007 104589.0
338 97.00512 72293.0
339 112.99994 32292.0
340 127.01563 3150219.0
341 END IONS
342
343 BEGIN IONS
344 SCANNUMBER=2002
345 IONMODE=Positive
346 SPECTRUMTYPE=Centroid
347 FORMULA=C8H18NO4PS2
348 INCHIKEY=LESVOLZBIFDZGS-ZETCQYMHSA-N
349 INCHI=
350 SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O
351 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
352 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
353 IONIZATION=ESI+
354 LICENSE=CC BY-NC
355 COMMENT=
356 PEAK_COMMENTS={118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: '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'}
357 NUM_PEAKS=3
358 COMPOUND_NAME=Vamidothion
359 RETENTION_TIME=2.914602
360 PRECURSOR_MZ=288.0491
361 ADDUCT=[M+H]+
362 COLLISION_ENERGY=
363 INSTRUMENT_TYPE=LC-ESI-Orbitrap
364 118.03215 464396.0
365 146.06366 10321336.0
366 288.04907 1456244.0
367 END IONS
368
369 BEGIN IONS
370 SCANNUMBER=1209
371 IONMODE=Positive
372 SPECTRUMTYPE=Centroid
373 FORMULA=C7H14N2O4S
374 INCHIKEY=YRRKLBAKDXSTNC-UHFFFAOYSA-N
375 INCHI=
376 SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O
377 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
378 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
379 IONIZATION=ESI+
380 LICENSE=CC BY-NC
381 COMMENT=
382 PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}
383 NUM_PEAKS=9
384 COMPOUND_NAME=Aldicarb sulfone
385 RETENTION_TIME=1.483623
386 PRECURSOR_MZ=223.075
387 ADDUCT=[M+H]+
388 COLLISION_ENERGY=
389 INSTRUMENT_TYPE=LC-ESI-Orbitrap
390 86.06018 763151.0
391 106.03234 330646.0
392 120.04782 16624.0
393 148.03964 11931.0
394 148.04301 1170924.0
395 166.05334 738329.0
396 208.9567 12192.0
397 223.06381 99297.0
398 223.07454 90546.0
399 END IONS
400
401 BEGIN IONS
402 SCANNUMBER=4766
403 IONMODE=Positive
404 SPECTRUMTYPE=Centroid
405 FORMULA=C20H30N2O5S
406 INCHIKEY=FYZBOYWSHKHDMT-UHFFFAOYSA-N
407 INCHI=
408 SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
409 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
410 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
411 IONIZATION=ESI+
412 LICENSE=CC BY-NC
413 COMMENT=
414 PEAK_COMMENTS={90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}
415 NUM_PEAKS=22
416 COMPOUND_NAME=Benfuracarb
417 RETENTION_TIME=7.163228
418 PRECURSOR_MZ=411.1956
419 ADDUCT=[M+H]+
420 COLLISION_ENERGY=
421 INSTRUMENT_TYPE=LC-ESI-Orbitrap
422 90.03748 30498.0
423 102.00096 69259.0
424 109.02874 31641.0
425 111.08049 29319.0
426 112.07591 44046.0
427 115.05431 43630.0
428 116.07085 30236.0
429 125.00558 53990.0
430 133.0649 58728.0
431 137.05998 23811.0
432 143.04921 51685.0
433 144.05734 107852.0
434 149.04198 61180.0
435 153.0369 175741.0
436 158.11797 70456.0
437 161.06012 99721.0
438 162.0676 971826.0
439 167.01654 45521.0
440 167.05246 131346.0
441 171.0114 23364.0
442 177.03709 172641.0
443 195.04765 2265269.0
444 END IONS
445
446 BEGIN IONS
447 SCANNUMBER=1209
448 IONMODE=Positive
449 SPECTRUMTYPE=Centroid
450 FORMULA=C7H14N2O4S
451 INCHIKEY=CTJBHIROCMPUKL-HOITVRGQSA-N
452 INCHI=
453 SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O
454 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
455 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
456 IONIZATION=ESI+
457 LICENSE=CC BY-NC
458 COMMENT=
459 PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}
460 NUM_PEAKS=9
461 COMPOUND_NAME=Butoxycarboxim
462 RETENTION_TIME=1.483623
463 PRECURSOR_MZ=223.075
464 ADDUCT=[M+H]+
465 COLLISION_ENERGY=
466 INSTRUMENT_TYPE=LC-ESI-Orbitrap
467 86.06018 763151.0
468 106.03234 330646.0
469 120.04782 16624.0
470 148.03964 11931.0
471 148.04301 1170924.0
472 166.05334 738329.0
473 208.9567 12192.0
474 223.06381 99297.0
475 223.07454 90546.0
476 END IONS
477
478 BEGIN IONS
479 SCANNUMBER=4928
480 IONMODE=Positive
481 SPECTRUMTYPE=Centroid
482 FORMULA=C18H26N2O5S
483 INCHIKEY=HAWJXYBZNNRMNO-UHFFFAOYSA-N
484 INCHI=
485 SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
486 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
487 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
488 IONIZATION=ESI+
489 LICENSE=CC BY-NC
490 COMMENT=
491 PEAK_COMMENTS={87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}
492 NUM_PEAKS=49
493 COMPOUND_NAME=Furathiocarb
494 RETENTION_TIME=7.19165
495 PRECURSOR_MZ=383.1642
496 ADDUCT=[M+H]+
497 COLLISION_ENERGY=
498 INSTRUMENT_TYPE=LC-ESI-Orbitrap
499 87.02665 170322.0
500 90.03748 426298.0
501 91.05442 232061.0
502 95.04954 175219.0
503 97.01102 504855.0
504 105.0702 848188.0
505 107.04936 404555.0
506 107.08593 329012.0
507 109.02874 370826.0
508 109.0651 289619.0
509 111.0808 200502.0
510 115.05464 651489.0
511 116.06246 367386.0
512 117.07032 300497.0
513 118.07793 135317.0
514 121.06524 216247.0
515 122.03665 593314.0
516 123.04434 862460.0
517 125.00596 4842440.0
518 131.04935 572523.0
519 133.0649 1461373.0
520 134.01871 277355.0
521 134.07285 254631.0
522 135.08093 991426.0
523 137.05998 186090.0
524 139.02167 356706.0
525 139.05775 475631.0
526 143.04967 427124.0
527 144.05734 1163702.0
528 145.0649 273080.0
529 146.07314 822073.0
530 147.04451 460929.0
531 147.08089 234097.0
532 149.00584 154496.0
533 149.04247 1446405.0
534 149.06004 3536863.0
535 153.00082 192002.0
536 153.0374 1282857.0
537 161.06012 1492726.0
538 162.0676 9461931.0
539 163.07562 216378.0
540 164.08348 6924294.0
541 165.09103 228313.0
542 167.01654 354658.0
543 167.05304 10929155.0
544 171.0114 128914.0
545 177.03709 3978125.0
546 180.02414 213051.0
547 195.04765 11849349.0
548 END IONS
549
550 BEGIN IONS
551 SCANNUMBER=3333
552 IONMODE=Positive
553 SPECTRUMTYPE=Centroid
554 FORMULA=C10H11N3OS
555 INCHIKEY=RRVIAQKBTUQODI-UHFFFAOYSA-N
556 INCHI=
557 SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O
558 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
559 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
560 IONIZATION=ESI+
561 LICENSE=CC BY-NC
562 COMMENT=
563 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}
564 NUM_PEAKS=8
565 COMPOUND_NAME=Methabenzthiazuron
566 RETENTION_TIME=6.711947
567 PRECURSOR_MZ=222.0702
568 ADDUCT=[M+H]+
569 COLLISION_ENERGY=
570 INSTRUMENT_TYPE=LC-ESI-Orbitrap
571 92.0498 456372.0
572 109.01102 367319.0
573 123.01394 375280.0
574 124.02193 2568680.0
575 132.06825 123566.0
576 150.02492 9399192.0
577 163.03316 152108.0
578 165.04836 9598566.0
579 END IONS
580
581 BEGIN IONS
582 SCANNUMBER=1984
583 IONMODE=Positive
584 SPECTRUMTYPE=Centroid
585 FORMULA=C9H16N4OS
586 INCHIKEY=HBPDKDSFLXWOAE-UHFFFAOYSA-N
587 INCHI=
588 SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O
589 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
590 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
591 IONIZATION=ESI+
592 LICENSE=CC BY-NC
593 COMMENT=
594 PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}
595 NUM_PEAKS=9
596 COMPOUND_NAME=Tebuthiuron
597 RETENTION_TIME=4.241355
598 PRECURSOR_MZ=229.1121
599 ADDUCT=[M+H]+
600 COLLISION_ENERGY=
601 INSTRUMENT_TYPE=LC-ESI-Orbitrap
602 88.0219 230604.0
603 89.01719 2030070.0
604 101.04233 435137.0
605 116.0279 20609154.0
606 141.04826 319289.0
607 142.04346 1851694.0
608 156.05936 1133851.0
609 157.06721 6762498.0
610 172.09081 12592908.0
611 END IONS
612
613 BEGIN IONS
614 SCANNUMBER=2185
615 IONMODE=Positive
616 SPECTRUMTYPE=Centroid
617 FORMULA=C9H8N4OS
618 INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N
619 INCHI=
620 SMILES=OC(=Nc1ccccc1)Nc1cnns1
621 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
622 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
623 IONIZATION=ESI+
624 LICENSE=CC BY-NC
625 COMMENT=
626 PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}
627 NUM_PEAKS=7
628 COMPOUND_NAME=Thidiazuron
629 RETENTION_TIME=4.909884
630 PRECURSOR_MZ=221.0497
631 ADDUCT=[M+H]+
632 COLLISION_ENERGY=
633 INSTRUMENT_TYPE=LC-ESI-Orbitrap
634 92.04957 154355.0
635 94.0652 188105.0
636 95.04929 172328.0
637 102.0123 2547264.0
638 105.04477 127605.0
639 120.04464 76344.0
640 127.99126 615346.0
641 END IONS
642
643 BEGIN IONS
644 SCANNUMBER=2307
645 IONMODE=Positive
646 SPECTRUMTYPE=Centroid
647 FORMULA=C11H15NO2S
648 INCHIKEY=HEZNVIYQEUHLNI-UHFFFAOYSA-N
649 INCHI=
650 SMILES=CCSCc1ccccc1OC(=NC)O
651 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
652 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
653 IONIZATION=ESI+
654 LICENSE=CC BY-NC
655 COMMENT=
656 PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}
657 NUM_PEAKS=6
658 COMPOUND_NAME=Ethiofencarb
659 RETENTION_TIME=5.074083
660 PRECURSOR_MZ=226.09
661 ADDUCT=[M+H]+
662 COLLISION_ENERGY=
663 INSTRUMENT_TYPE=LC-ESI-Orbitrap
664 95.04929 42106.0
665 105.04477 32913.0
666 107.04936 243964.0
667 120.08101 4266.0
668 134.0966 5759.0
669 147.93529 2678.0
670 END IONS
671
672 BEGIN IONS
673 SCANNUMBER=2724
674 IONMODE=Positive
675 SPECTRUMTYPE=Centroid
676 FORMULA=C11H15NO2S
677 INCHIKEY=YFBPRJGDJKVWAH-UHFFFAOYSA-N
678 INCHI=
679 SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O
680 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
681 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
682 IONIZATION=ESI+
683 LICENSE=CC BY-NC
684 COMMENT=
685 PEAK_COMMENTS={121.06488: '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', 122.07284: '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', 169.06853: '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', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}
686 NUM_PEAKS=4
687 COMPOUND_NAME=Methiocarb
688 RETENTION_TIME=6.352629
689 PRECURSOR_MZ=226.0899
690 ADDUCT=[M+H]+
691 COLLISION_ENERGY=
692 INSTRUMENT_TYPE=LC-ESI-Orbitrap
693 121.06488 799606.0
694 122.07284 96691.0
695 169.06853 4882474.0
696 226.08951 145633.0
697 END IONS
698
699 BEGIN IONS
700 SCANNUMBER=1753
701 IONMODE=Positive
702 SPECTRUMTYPE=Centroid
703 FORMULA=C12H15NO3
704 INCHIKEY=DUEPRVBVGDRKAG-UHFFFAOYSA-N
705 INCHI=
706 SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O
707 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
708 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
709 IONIZATION=ESI+
710 LICENSE=CC BY-NC
711 COMMENT=
712 PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}
713 NUM_PEAKS=10
714 COMPOUND_NAME=Carbofuran
715 RETENTION_TIME=4.14677
716 PRECURSOR_MZ=222.1128
717 ADDUCT=[M+H]+
718 COLLISION_ENERGY=
719 INSTRUMENT_TYPE=LC-ESI-Orbitrap
720 91.05442 804154.0
721 95.04929 737907.0
722 105.03379 225770.0
723 105.04506 153330.0
724 111.04436 105844.0
725 119.04944 164758.0
726 119.0857 227890.0
727 123.04434 10121862.0
728 137.05997 448261.0
729 147.08089 104307.0
730 END IONS
731
732 BEGIN IONS
733 SCANNUMBER=4866
734 IONMODE=Positive
735 SPECTRUMTYPE=Centroid
736 FORMULA=C15H15N2O2Cl
737 INCHIKEY=IVUXTESCPZUGJC-UHFFFAOYSA-N
738 INCHI=
739 SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
740 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
741 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
742 IONIZATION=ESI+
743 LICENSE=CC BY-NC
744 COMMENT=
745 PEAK_COMMENTS={94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}
746 NUM_PEAKS=34
747 COMPOUND_NAME=Chloroxuron
748 RETENTION_TIME=6.824893
749 PRECURSOR_MZ=291.09
750 ADDUCT=[M+H]+
751 COLLISION_ENERGY=
752 INSTRUMENT_TYPE=LC-ESI-Orbitrap
753 94.04169 27706.0
754 98.99973 58512.0
755 106.06546 243512.0
756 118.06519 562204.0
757 119.07315 45536.0
758 120.081 78773.0
759 126.99488 83528.0
760 128.06239 310868.0
761 129.01042 87060.0
762 139.00583 288886.0
763 145.0649 99810.0
764 146.06033 24021.0
765 147.06796 35662.0
766 149.01559 36207.0
767 152.00261 21619.0
768 154.06534 101982.0
769 155.06065 198243.0
770 155.07309 108829.0
771 163.03091 1196885.0
772 163.08679 138657.0
773 164.09476 19883.0
774 168.05711 61850.0
775 173.50755 33783.0
776 175.03131 42262.0
777 182.05989 34322.0
778 183.06813 160230.0
779 190.04181 279261.0
780 191.02574 49125.0
781 211.06313 28451.0
782 218.03699 1977628.0
783 219.04449 20961.0
784 233.15379 75598.0
785 246.03224 40845.0
786 249.18484 96150.0
787 END IONS
788
789 BEGIN IONS
790 SCANNUMBER=2586
791 IONMODE=Positive
792 SPECTRUMTYPE=Centroid
793 FORMULA=C10H13N2OCl
794 INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N
795 INCHI=
796 SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C
797 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
798 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
799 IONIZATION=ESI+
800 LICENSE=CC BY-NC
801 COMMENT=
802 PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}
803 NUM_PEAKS=14
804 COMPOUND_NAME=Chlortoluron
805 RETENTION_TIME=5.193264
806 PRECURSOR_MZ=213.0795
807 ADDUCT=[M+H]+
808 COLLISION_ENERGY=
809 INSTRUMENT_TYPE=LC-ESI-Orbitrap
810 89.03883 57032.0
811 95.04929 125786.0
812 96.04461 17062.0
813 98.99973 31149.0
814 104.04956 355337.0
815 105.04477 72262.0
816 105.05748 49060.0
817 113.01541 282031.0
818 125.01533 380427.0
819 132.04463 44913.0
820 133.05254 86668.0
821 140.02612 1662428.0
822 153.02165 91587.0
823 168.02145 83345.0
824 END IONS
825
826 BEGIN IONS
827 SCANNUMBER=2273
828 IONMODE=Positive
829 SPECTRUMTYPE=Centroid
830 FORMULA=C11H22N2O
831 INCHIKEY=DQZCVNGCTZLGAQ-UHFFFAOYSA-N
832 INCHI=
833 SMILES=CN(C(=NC1CCCCCCC1)O)C
834 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
835 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
836 IONIZATION=ESI+
837 LICENSE=CC BY-NC
838 COMMENT=
839 PEAK_COMMENTS={89.07108: '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', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}
840 NUM_PEAKS=4
841 COMPOUND_NAME=Cycluron
842 RETENTION_TIME=5.00998
843 PRECURSOR_MZ=199.1809
844 ADDUCT=[M+H]+
845 COLLISION_ENERGY=
846 INSTRUMENT_TYPE=LC-ESI-Orbitrap
847 89.07108 1303776.0
848 111.11694 18709.0
849 147.92079 14411.0
850 147.93768 15209.0
851 END IONS
852
853 BEGIN IONS
854 SCANNUMBER=3582
855 IONMODE=Positive
856 SPECTRUMTYPE=Centroid
857 FORMULA=C14H21NO4
858 INCHIKEY=LNJNFVJKDJYTEU-UHFFFAOYSA-N
859 INCHI=
860 SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O
861 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
862 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
863 IONIZATION=ESI+
864 LICENSE=CC BY-NC
865 COMMENT=
866 PEAK_COMMENTS={152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: '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', 180.10194: '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', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}
867 NUM_PEAKS=7
868 COMPOUND_NAME=Diethofencarb
869 RETENTION_TIME=6.124817
870 PRECURSOR_MZ=268.1547
871 ADDUCT=[M+H]+
872 COLLISION_ENERGY=
873 INSTRUMENT_TYPE=LC-ESI-Orbitrap
874 152.07103 98482.0
875 180.06563 117586.0
876 180.10194 441784.0
877 198.0762 507187.0
878 208.09682 172166.0
879 226.10776 6612320.0
880 268.15411 115526.0
881 END IONS
882
883 BEGIN IONS
884 SCANNUMBER=5619
885 IONMODE=Positive
886 SPECTRUMTYPE=Centroid
887 FORMULA=C14H9N2O2ClF2
888 INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N
889 INCHI=
890 SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
891 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
892 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
893 IONIZATION=ESI+
894 LICENSE=CC BY-NC
895 COMMENT=
896 PEAK_COMMENTS={141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: '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', 311.03952: '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'}
897 NUM_PEAKS=3
898 COMPOUND_NAME=Diflubenzuron
899 RETENTION_TIME=6.959446
900 PRECURSOR_MZ=311.0396
901 ADDUCT=[M+H]+
902 COLLISION_ENERGY=
903 INSTRUMENT_TYPE=LC-ESI-Orbitrap
904 141.01498 340685.0
905 158.04167 9035608.0
906 311.03952 2283440.0
907 END IONS
908
909 BEGIN IONS
910 SCANNUMBER=3192
911 IONMODE=Positive
912 SPECTRUMTYPE=Centroid
913 FORMULA=C9H10N2OCl2
914 INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
915 INCHI=
916 SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
917 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
918 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
919 IONIZATION=ESI+
920 LICENSE=CC BY-NC
921 COMMENT=
922 PEAK_COMMENTS={123.99487: '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', 125.00295: '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', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}
923 NUM_PEAKS=8
924 COMPOUND_NAME=Diuron
925 RETENTION_TIME=5.711479
926 PRECURSOR_MZ=233.0248
927 ADDUCT=[M+H]+
928 COLLISION_ENERGY=
929 INSTRUMENT_TYPE=LC-ESI-Orbitrap
930 123.99487 30141.0
931 125.00295 82231.0
932 132.96072 233186.0
933 151.03258 25890.0
934 152.99777 66942.0
935 159.97182 940217.0
936 172.96721 73012.0
937 187.96654 38425.0
938 END IONS
939
940 BEGIN IONS
941 SCANNUMBER=1320
942 IONMODE=Positive
943 SPECTRUMTYPE=Centroid
944 FORMULA=C11H13NO4
945 INCHIKEY=SDKQRNRRDYRQKY-UHFFFAOYSA-N
946 INCHI=
947 SMILES=CN=C(Oc1ccccc1C1OCCO1)O
948 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
949 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
950 IONIZATION=ESI+
951 LICENSE=CC BY-NC
952 COMMENT=
953 PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: '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', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}
954 NUM_PEAKS=6
955 COMPOUND_NAME=Dioxacarb
956 RETENTION_TIME=2.808769
957 PRECURSOR_MZ=224.092
958 ADDUCT=[M+H]+
959 COLLISION_ENERGY=
960 INSTRUMENT_TYPE=LC-ESI-Orbitrap
961 95.04929 26554.0
962 123.04434 805609.0
963 162.05486 264649.0
964 167.07042 1519113.0
965 208.95668 21966.0
966 224.12801 18664.0
967 END IONS
968
969 BEGIN IONS
970 SCANNUMBER=1667
971 IONMODE=Positive
972 SPECTRUMTYPE=Centroid
973 FORMULA=C11H13NO4
974 INCHIKEY=XEGGRYVFLWGFHI-UHFFFAOYSA-N
975 INCHI=
976 SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O
977 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
978 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
979 IONIZATION=ESI+
980 LICENSE=CC BY-NC
981 COMMENT=
982 PEAK_COMMENTS={109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: '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', 224.092: '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'}
983 NUM_PEAKS=4
984 COMPOUND_NAME=Bendiocarb
985 RETENTION_TIME=4.036841
986 PRECURSOR_MZ=224.092
987 ADDUCT=[M+H]+
988 COLLISION_ENERGY=
989 INSTRUMENT_TYPE=LC-ESI-Orbitrap
990 109.02843 576717.0
991 167.07042 2075283.0
992 224.092 50305.0
993 224.12801 22894.0
994 END IONS
995
996 BEGIN IONS
997 SCANNUMBER=2735
998 IONMODE=Positive
999 SPECTRUMTYPE=Centroid
1000 FORMULA=C12H17NO2
1001 INCHIKEY=DIRFUJHNVNOBMY-VIFPVBQESA-N
1002 INCHI=
1003 SMILES=CCC(c1ccccc1OC(=NC)O)C
1004 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1005 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1006 IONIZATION=ESI+
1007 LICENSE=CC BY-NC
1008 COMMENT=
1009 PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: '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', 152.07103: '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', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}
1010 NUM_PEAKS=5
1011 COMPOUND_NAME=Fenobucarb
1012 RETENTION_TIME=5.279047
1013 PRECURSOR_MZ=208.1339
1014 ADDUCT=[M+H]+
1015 COLLISION_ENERGY=
1016 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1017 95.04929 2304002.0
1018 151.1118 339052.0
1019 152.07103 1283617.0
1020 208.13309 261671.0
1021 208.15242 67196.0
1022 END IONS
1023
1024 BEGIN IONS
1025 SCANNUMBER=7794
1026 IONMODE=Positive
1027 SPECTRUMTYPE=Centroid
1028 FORMULA=C21H11N2O3ClF6
1029 INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
1030 INCHI=
1031 SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
1032 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1033 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1034 IONIZATION=ESI+
1035 LICENSE=CC BY-NC
1036 COMMENT=
1037 PEAK_COMMENTS={140.03102: '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', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: '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', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}
1038 NUM_PEAKS=9
1039 COMPOUND_NAME=Flufenoxuron
1040 RETENTION_TIME=7.258582
1041 PRECURSOR_MZ=489.044
1042 ADDUCT=[M+H]+
1043 COLLISION_ENERGY=
1044 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1045 140.03102 198040.0
1046 141.01498 8731300.0
1047 141.02489 125031.0
1048 158.04167 5469943.0
1049 306.03055 226666.0
1050 326.76685 460767.0
1051 328.76389 301405.0
1052 407.68225 401379.0
1053 409.68002 103253.0
1054 END IONS
1055
1056 BEGIN IONS
1057 SCANNUMBER=1879
1058 IONMODE=Positive
1059 SPECTRUMTYPE=Centroid
1060 FORMULA=C10H11N2OF3
1061 INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N
1062 INCHI=
1063 SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
1064 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1065 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1066 IONIZATION=ESI+
1067 LICENSE=CC BY-NC
1068 COMMENT=
1069 PEAK_COMMENTS={133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: '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', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}
1070 NUM_PEAKS=14
1071 COMPOUND_NAME=Fluometuron
1072 RETENTION_TIME=4.295248
1073 PRECURSOR_MZ=233.0903
1074 ADDUCT=[M+H]+
1075 COLLISION_ENERGY=
1076 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1077 133.02617 72647.0
1078 140.03056 412576.0
1079 141.02579 30382.0
1080 145.02599 1001995.0
1081 148.03093 43335.0
1082 160.03375 16242.0
1083 160.037 1435798.0
1084 163.0365 19807.0
1085 168.02554 576288.0
1086 173.03194 272722.0
1087 173.50755 34131.0
1088 178.04784 113811.0
1089 188.03226 109696.0
1090 192.06305 82452.0
1091 END IONS
1092
1093 BEGIN IONS
1094 SCANNUMBER=3521
1095 IONMODE=Positive
1096 SPECTRUMTYPE=Centroid
1097 FORMULA=C12H10N3OCl
1098 INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
1099 INCHI=
1100 SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
1101 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1102 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1103 IONIZATION=ESI+
1104 LICENSE=CC BY-NC
1105 COMMENT=
1106 PEAK_COMMENTS={93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}
1107 NUM_PEAKS=6
1108 COMPOUND_NAME=Forchlorfenuron
1109 RETENTION_TIME=6.068144
1110 PRECURSOR_MZ=248.0593
1111 ADDUCT=[M+H]+
1112 COLLISION_ENERGY=
1113 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1114 93.04498 1144138.0
1115 94.06544 222850.0
1116 111.05567 15214406.0
1117 129.02182 20609304.0
1118 137.03458 1954463.0
1119 155.00107 2962225.0
1120 END IONS
1121
1122 BEGIN IONS
1123 SCANNUMBER=1109
1124 IONMODE=Positive
1125 SPECTRUMTYPE=Centroid
1126 FORMULA=C12H15NO4
1127 INCHIKEY=RHSUJRQZTQNSLL-JTQLQIEISA-N
1128 INCHI=
1129 SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O
1130 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1131 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1132 IONIZATION=ESI+
1133 LICENSE=CC BY-NC
1134 COMMENT=
1135 PEAK_COMMENTS={135.08051: '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', 163.07562: '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', 181.08611: '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', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}
1136 NUM_PEAKS=7
1137 COMPOUND_NAME=3-Hydroxycarbofuran
1138 RETENTION_TIME=2.534817
1139 PRECURSOR_MZ=238.1075
1140 ADDUCT=[M+H]+
1141 COLLISION_ENERGY=
1142 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1143 135.08051 61121.0
1144 163.07562 1270756.0
1145 181.08611 3459316.0
1146 207.06541 67306.0
1147 208.95668 38515.0
1148 220.09669 446913.0
1149 238.10802 398788.0
1150 END IONS
1151
1152 BEGIN IONS
1153 SCANNUMBER=7519
1154 IONMODE=Positive
1155 SPECTRUMTYPE=Centroid
1156 FORMULA=C22H17N3O7ClF3
1157 INCHIKEY=VBCVPMMZEGZULK-NRFANRHFSA-N
1158 INCHI=
1159 SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
1160 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1161 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1162 IONIZATION=ESI+
1163 LICENSE=CC BY-NC
1164 COMMENT=
1165 PEAK_COMMENTS={104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}
1166 NUM_PEAKS=38
1167 COMPOUND_NAME=Indoxacarb
1168 RETENTION_TIME=7.23968
1169 PRECURSOR_MZ=528.0795
1170 ADDUCT=[M+H]+
1171 COLLISION_ENERGY=
1172 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1173 104.04956 303700.0
1174 127.04175 99545.0
1175 128.06201 117126.0
1176 132.04463 290691.0
1177 134.0237 264912.0
1178 137.0152 94534.0
1179 142.06526 75186.0
1180 149.01559 214826.0
1181 150.0106 1405054.0
1182 155.06065 232073.0
1183 160.05058 254333.0
1184 162.01057 1521152.0
1185 163.01862 86648.0
1186 163.03091 132653.0
1187 164.02652 208730.0
1188 165.03412 90438.0
1189 167.0258 357529.0
1190 168.02145 1690027.0
1191 174.99464 101678.0
1192 177.01054 92638.0
1193 177.03394 231314.0
1194 179.02611 358184.0
1195 180.02089 413839.0
1196 182.03682 119810.0
1197 189.02151 643960.0
1198 190.00526 1446936.0
1199 190.04744 486518.0
1200 194.03688 93119.0
1201 195.02061 551503.0
1202 203.01863 7362278.0
1203 204.00897 308332.0
1204 207.02065 269934.0
1205 208.01628 221573.0
1206 215.04312 81774.0
1207 217.01668 489943.0
1208 218.04218 536326.0
1209 219.03232 457473.0
1210 223.01553 87858.0
1211 END IONS
1212
1213 BEGIN IONS
1214 SCANNUMBER=3798
1215 IONMODE=Positive
1216 SPECTRUMTYPE=Centroid
1217 FORMULA=C18H28N2O3
1218 INCHIKEY=NWUWYYSKZYIQAE-WMCAAGNKSA-N
1219 INCHI=
1220 SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1221 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1222 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1223 IONIZATION=ESI+
1224 LICENSE=CC BY-NC
1225 COMMENT=
1226 PEAK_COMMENTS={116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: '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', 119.0857: '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', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}
1227 NUM_PEAKS=9
1228 COMPOUND_NAME=Iprovalicarb
1229 RETENTION_TIME=6.291288
1230 PRECURSOR_MZ=321.218
1231 ADDUCT=[M+H]+
1232 COLLISION_ENERGY=
1233 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1234 116.07085 2061421.0
1235 117.10262 213026.0
1236 119.0857 8088768.0
1237 144.06569 976637.0
1238 158.11795 349762.0
1239 161.09248 110448.0
1240 186.11298 1809182.0
1241 203.13902 3619220.0
1242 321.21719 658523.0
1243 END IONS
1244
1245 BEGIN IONS
1246 SCANNUMBER=2221
1247 IONMODE=Positive
1248 SPECTRUMTYPE=Centroid
1249 FORMULA=C12H18N2O
1250 INCHIKEY=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1251 INCHI=
1252 SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C
1253 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1254 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1255 IONIZATION=ESI+
1256 LICENSE=CC BY-NC
1257 COMMENT=
1258 PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}
1259 NUM_PEAKS=27
1260 COMPOUND_NAME=Isoproturon
1261 RETENTION_TIME=4.953308
1262 PRECURSOR_MZ=207.1494
1263 ADDUCT=[M+H]+
1264 COLLISION_ENERGY=
1265 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1266 91.05442 804905.0
1267 92.04957 254047.0
1268 93.0575 33128.0
1269 93.07003 116103.0
1270 94.06519 63492.0
1271 95.04929 164116.0
1272 103.05439 51947.0
1273 104.0621 43995.0
1274 105.04477 78368.0
1275 105.06991 101627.0
1276 106.06517 86652.0
1277 107.08415 19657.0
1278 107.08563 575392.0
1279 108.08108 26529.0
1280 109.0651 34575.0
1281 115.05431 109513.0
1282 117.06998 312366.0
1283 118.06519 123299.0
1284 119.0606 36796.0
1285 119.07315 606574.0
1286 120.04464 242145.0
1287 132.08089 72884.0
1288 134.0966 1730390.0
1289 137.09615 58215.0
1290 147.0919 129941.0
1291 162.09142 42617.0
1292 165.10242 74899.0
1293 END IONS
1294
1295 BEGIN IONS
1296 SCANNUMBER=3991
1297 IONMODE=Positive
1298 SPECTRUMTYPE=Centroid
1299 FORMULA=C9H10N2O2Cl2
1300 INCHIKEY=XKJMBINCVNINCA-UHFFFAOYSA-N
1301 INCHI=
1302 SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1303 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1304 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1305 IONIZATION=ESI+
1306 LICENSE=CC BY-NC
1307 COMMENT=
1308 PEAK_COMMENTS={123.99524: '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', 125.00295: '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', 126.01085: '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', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}
1309 NUM_PEAKS=17
1310 COMPOUND_NAME=Linuron
1311 RETENTION_TIME=6.428301
1312 PRECURSOR_MZ=249.0202
1313 ADDUCT=[M+H]+
1314 COLLISION_ENERGY=
1315 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1316 123.99524 160993.0
1317 125.00295 934482.0
1318 126.01085 53171.0
1319 127.0187 34132.0
1320 132.96072 2098030.0
1321 133.96875 42332.0
1322 142.00574 58394.0
1323 153.02165 907640.0
1324 154.02942 31975.0
1325 159.97182 1453641.0
1326 160.97951 1564652.0
1327 165.02161 76894.0
1328 167.0009 34764.0
1329 173.98759 32777.0
1330 181.0168 457538.0
1331 182.02429 570846.0
1332 216.99352 182540.0
1333 END IONS
1334
1335 BEGIN IONS
1336 SCANNUMBER=2948
1337 IONMODE=Positive
1338 SPECTRUMTYPE=Centroid
1339 FORMULA=C9H11N2O2Br
1340 INCHIKEY=WLFDQEVORAMCIM-UHFFFAOYSA-N
1341 INCHI=
1342 SMILES=CON(C(=O)Nc1ccc(cc1)Br)C
1343 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1344 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1345 IONIZATION=ESI+
1346 LICENSE=CC BY-NC
1347 COMMENT=
1348 PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}
1349 NUM_PEAKS=15
1350 COMPOUND_NAME=Metobromuron
1351 RETENTION_TIME=5.555997
1352 PRECURSOR_MZ=259.0081
1353 ADDUCT=[M+H]+
1354 COLLISION_ENERGY=
1355 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1356 90.03403 60649.0
1357 91.04183 2389714.0
1358 92.04957 214805.0
1359 93.0575 47461.0
1360 110.06014 105724.0
1361 119.0606 1438162.0
1362 120.06829 52547.0
1363 131.06062 84354.0
1364 142.94916 1281698.0
1365 147.05553 745419.0
1366 148.06332 717928.0
1367 169.95995 3654354.0
1368 170.96819 2866842.0
1369 183.97557 70285.0
1370 226.98169 352678.0
1371 END IONS
1372
1373 BEGIN IONS
1374 SCANNUMBER=2345
1375 IONMODE=Positive
1376 SPECTRUMTYPE=Centroid
1377 FORMULA=C9H11N2O2Cl
1378 INCHIKEY=LKJPSUCKSLORMF-UHFFFAOYSA-N
1379 INCHI=
1380 SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C
1381 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1382 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1383 IONIZATION=ESI+
1384 LICENSE=CC BY-NC
1385 COMMENT=
1386 PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: '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', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}
1387 NUM_PEAKS=16
1388 COMPOUND_NAME=Monolinuron
1389 RETENTION_TIME=5.086284
1390 PRECURSOR_MZ=215.0587
1391 ADDUCT=[M+H]+
1392 COLLISION_ENERGY=
1393 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1394 90.03403 245033.0
1395 91.04183 266487.0
1396 92.0498 149734.0
1397 93.0575 65470.0
1398 98.99973 5081895.0
1399 100.00744 171810.0
1400 119.0606 1725493.0
1401 120.06829 76212.0
1402 126.01085 4292995.0
1403 127.01831 4179362.0
1404 131.06062 91755.0
1405 140.02657 95768.0
1406 141.02174 52283.0
1407 147.05553 873918.0
1408 148.06332 1071865.0
1409 183.03224 448058.0
1410 END IONS
1411
1412 BEGIN IONS
1413 SCANNUMBER=6056
1414 IONMODE=Positive
1415 SPECTRUMTYPE=Centroid
1416 FORMULA=C17H19NO4
1417 INCHIKEY=HJUFTIJOISQSKQ-UHFFFAOYSA-N
1418 INCHI=
1419 SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1420 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1421 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1422 IONIZATION=ESI+
1423 LICENSE=CC BY-NC
1424 COMMENT=
1425 PEAK_COMMENTS={88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: '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', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}
1426 NUM_PEAKS=4
1427 COMPOUND_NAME=Fenoxycarb
1428 RETENTION_TIME=7.007411
1429 PRECURSOR_MZ=302.1392
1430 ADDUCT=[M+H]+
1431 COLLISION_ENERGY=
1432 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1433 88.03963 3398675.0
1434 116.07085 7870537.0
1435 256.09756 3714539.0
1436 302.13986 4154405.0
1437 END IONS
1438
1439 BEGIN IONS
1440 SCANNUMBER=1173
1441 IONMODE=Positive
1442 SPECTRUMTYPE=Centroid
1443 FORMULA=C9H12N2O
1444 INCHIKEY=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1445 INCHI=
1446 SMILES=CN(C(=Nc1ccccc1)O)C
1447 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1448 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1449 IONIZATION=ESI+
1450 LICENSE=CC BY-NC
1451 COMMENT=
1452 PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}
1453 NUM_PEAKS=8
1454 COMPOUND_NAME=Fenuron
1455 RETENTION_TIME=2.603287
1456 PRECURSOR_MZ=165.1026
1457 ADDUCT=[M+H]+
1458 COLLISION_ENERGY=
1459 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1460 90.94795 13666.0
1461 92.04957 465012.0
1462 93.0575 10288.0
1463 95.0478 10698.0
1464 95.04929 620773.0
1465 104.96333 7099.0
1466 105.04477 391134.0
1467 120.04464 89335.0
1468 END IONS
1469
1470 BEGIN IONS
1471 SCANNUMBER=2001
1472 IONMODE=Positive
1473 SPECTRUMTYPE=Centroid
1474 FORMULA=C11H15NO2
1475 INCHIKEY=QBSJMKIUCUGGNG-UHFFFAOYSA-N
1476 INCHI=
1477 SMILES=CN=C(Oc1ccccc1C(C)C)O
1478 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1479 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1480 IONIZATION=ESI+
1481 LICENSE=CC BY-NC
1482 COMMENT=
1483 PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: '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', 152.07103: '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', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}
1484 NUM_PEAKS=4
1485 COMPOUND_NAME=Isoprocarb
1486 RETENTION_TIME=4.552796
1487 PRECURSOR_MZ=194.1181
1488 ADDUCT=[M+H]+
1489 COLLISION_ENERGY=
1490 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1491 95.04929 1741248.0
1492 137.09615 1255669.0
1493 152.07103 658146.0
1494 194.11743 393850.0
1495 END IONS
1496
1497 BEGIN IONS
1498 SCANNUMBER=8910
1499 IONMODE=Positive
1500 SPECTRUMTYPE=Centroid
1501 FORMULA=C19H18N3O4Cl
1502 INCHIKEY=HZRSNVGNWUDEFX-UHFFFAOYSA-N
1503 INCHI=
1504 SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1505 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1506 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1507 IONIZATION=ESI+
1508 LICENSE=CC BY-NC
1509 COMMENT=
1510 PEAK_COMMENTS={162.0554: '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', 163.06332: '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', 164.07108: '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', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}
1511 NUM_PEAKS=11
1512 COMPOUND_NAME=Pyraclostrobin
1513 RETENTION_TIME=7.421628
1514 PRECURSOR_MZ=388.107
1515 ADDUCT=[M+H]+
1516 COLLISION_ENERGY=
1517 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1518 162.0554 983545.0
1519 163.06332 1950324.0
1520 164.07108 4818863.0
1521 194.08186 23217608.0
1522 296.05423 282175.0
1523 296.05969 5986147.0
1524 324.05402 1024635.0
1525 356.07611 701579.0
1526 356.08151 2958382.0
1527 357.08807 317478.0
1528 388.10776 6476718.0
1529 END IONS
1530
1531 BEGIN IONS
1532 SCANNUMBER=3358
1533 IONMODE=Positive
1534 SPECTRUMTYPE=Centroid
1535 FORMULA=C14H20N2O
1536 INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
1537 INCHI=
1538 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
1539 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1540 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1541 IONIZATION=ESI+
1542 LICENSE=CC BY-NC
1543 COMMENT=
1544 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}
1545 NUM_PEAKS=8
1546 COMPOUND_NAME=Siduron_1
1547 RETENTION_TIME=5.922128
1548 PRECURSOR_MZ=233.1652
1549 ADDUCT=[M+H]+
1550 COLLISION_ENERGY=
1551 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1552 92.0498 933541.0
1553 93.0575 170423.0
1554 94.06544 14211722.0
1555 95.04929 2073643.0
1556 97.10134 599721.0
1557 105.04506 1075144.0
1558 120.04464 1602718.0
1559 137.07117 1760320.0
1560 END IONS
1561
1562 BEGIN IONS
1563 SCANNUMBER=3451
1564 IONMODE=Positive
1565 SPECTRUMTYPE=Centroid
1566 FORMULA=C14H20N2O
1567 INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
1568 INCHI=
1569 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
1570 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1571 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1572 IONIZATION=ESI+
1573 LICENSE=CC BY-NC
1574 COMMENT=
1575 PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}
1576 NUM_PEAKS=8
1577 COMPOUND_NAME=Siduron_2
1578 RETENTION_TIME=6.048454
1579 PRECURSOR_MZ=233.1654
1580 ADDUCT=[M+H]+
1581 COLLISION_ENERGY=
1582 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1583 92.04957 227079.0
1584 93.0575 48287.0
1585 94.06519 3308508.0
1586 95.04929 491391.0
1587 97.10134 147324.0
1588 105.04477 331107.0
1589 120.04464 414038.0
1590 137.07117 494688.0
1591 END IONS
1592
1593 BEGIN IONS
1594 SCANNUMBER=6489
1595 IONMODE=Positive
1596 SPECTRUMTYPE=Centroid
1597 FORMULA=C12H16NOClS
1598 INCHIKEY=QHTQREMOGMZHJV-UHFFFAOYSA-N
1599 INCHI=
1600 SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC
1601 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1602 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1603 IONIZATION=ESI+
1604 LICENSE=CC BY-NC
1605 COMMENT=
1606 PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: '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'}
1607 NUM_PEAKS=3
1608 COMPOUND_NAME=Thiobencarb
1609 RETENTION_TIME=7.094566
1610 PRECURSOR_MZ=258.0717
1611 ADDUCT=[M+H]+
1612 COLLISION_ENERGY=
1613 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1614 89.03883 1114558.0
1615 98.99973 585236.0
1616 125.01533 28327212.0
1617 END IONS
1618
1619 BEGIN IONS
1620 SCANNUMBER=5946
1621 IONMODE=Positive
1622 SPECTRUMTYPE=Centroid
1623 FORMULA=C15H10N2O3ClF3
1624 INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N
1625 INCHI=
1626 SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1627 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1628 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1629 IONIZATION=ESI+
1630 LICENSE=CC BY-NC
1631 COMMENT=
1632 PEAK_COMMENTS={113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}
1633 NUM_PEAKS=7
1634 COMPOUND_NAME=Triflumuron
1635 RETENTION_TIME=6.978649
1636 PRECURSOR_MZ=359.0412
1637 ADDUCT=[M+H]+
1638 COLLISION_ENERGY=
1639 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1640 113.01541 658622.0
1641 129.01042 138249.0
1642 138.011 140957.0
1643 138.99484 9851099.0
1644 139.00452 474854.0
1645 156.02116 3353307.0
1646 178.04784 200379.0
1647 END IONS
1648
1649 BEGIN IONS
1650 SCANNUMBER=3629
1651 IONMODE=Positive
1652 SPECTRUMTYPE=Centroid
1653 FORMULA=C10H13NO2
1654 INCHIKEY=VXPLXMJHHKHSOA-UHFFFAOYSA-N
1655 INCHI=
1656 SMILES=CC(OC(=Nc1ccccc1)O)C
1657 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1658 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1659 IONIZATION=ESI+
1660 LICENSE=CC BY-NC
1661 COMMENT=
1662 PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}
1663 NUM_PEAKS=13
1664 COMPOUND_NAME=Propham
1665 RETENTION_TIME=6.134321
1666 PRECURSOR_MZ=180.1022
1667 ADDUCT=[M+H]+
1668 COLLISION_ENERGY=
1669 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1670 91.05442 8291.0
1671 93.0575 2806.0
1672 95.04929 8647.0
1673 96.04461 67785.0
1674 97.02845 206258.0
1675 105.0335 4841.0
1676 105.04477 6538.0
1677 106.02882 185730.0
1678 109.02843 2611.0
1679 117.0574 2236.0
1680 124.03935 187312.0
1681 134.0237 14609.0
1682 152.0343 3135.0
1683 END IONS
1684
1685 BEGIN IONS
1686 SCANNUMBER=1562
1687 IONMODE=Positive
1688 SPECTRUMTYPE=Centroid
1689 FORMULA=C11H15NO3
1690 INCHIKEY=ISRUGXGCCGIOQO-UHFFFAOYSA-N
1691 INCHI=
1692 SMILES=CN=C(Oc1ccccc1OC(C)C)O
1693 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1694 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1695 IONIZATION=ESI+
1696 LICENSE=CC BY-NC
1697 COMMENT=
1698 PEAK_COMMENTS={93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: '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', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}
1699 NUM_PEAKS=6
1700 COMPOUND_NAME=Propoxur
1701 RETENTION_TIME=3.894733
1702 PRECURSOR_MZ=210.1129
1703 ADDUCT=[M+H]+
1704 COLLISION_ENERGY=
1705 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1706 93.03366 11976.0
1707 111.04436 1112660.0
1708 153.09126 254920.0
1709 168.06589 785437.0
1710 199.97662 26875.0
1711 210.11256 38244.0
1712 END IONS
1713
1714 BEGIN IONS
1715 SCANNUMBER=4942
1716 IONMODE=Positive
1717 SPECTRUMTYPE=Centroid
1718 FORMULA=C12H16N2OCl2
1719 INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N
1720 INCHI=
1721 SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1722 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1723 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1724 IONIZATION=ESI+
1725 LICENSE=CC BY-NC
1726 COMMENT=
1727 PEAK_COMMENTS={114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: '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', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}
1728 NUM_PEAKS=12
1729 COMPOUND_NAME=Neburon
1730 RETENTION_TIME=6.834164
1731 PRECURSOR_MZ=275.0721
1732 ADDUCT=[M+H]+
1733 COLLISION_ENERGY=
1734 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1735 88.11217 614563.0
1736 114.09161 31817.0
1737 123.99487 30163.0
1738 125.00258 66386.0
1739 127.01831 315476.0
1740 132.96072 198326.0
1741 152.99777 149347.0
1742 159.97182 1502459.0
1743 161.98734 127589.0
1744 172.9666 45053.0
1745 173.50816 20256.0
1746 187.96652 106090.0
1747 END IONS
1748
1749 BEGIN IONS
1750 SCANNUMBER=1410
1751 IONMODE=Positive
1752 SPECTRUMTYPE=Centroid
1753 FORMULA=C11H18N4O2
1754 INCHIKEY=YFGYUFNIOHWBOB-UHFFFAOYSA-N
1755 INCHI=
1756 SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1757 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1758 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1759 IONIZATION=ESI+
1760 LICENSE=CC BY-NC
1761 COMMENT=
1762 PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: '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', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}
1763 NUM_PEAKS=16
1764 COMPOUND_NAME=Pirimicarb
1765 RETENTION_TIME=2.886323
1766 PRECURSOR_MZ=239.1508
1767 ADDUCT=[M+H]+
1768 COLLISION_ENERGY=
1769 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1770 85.07622 1062158.0
1771 94.05271 17085.0
1772 109.07641 1234692.0
1773 123.0557 18419.0
1774 124.06345 155955.0
1775 137.07117 726268.0
1776 138.0789 659866.0
1777 139.08681 37108.0
1778 150.10287 446134.0
1779 152.08211 433568.0
1780 166.09756 38582.0
1781 167.10577 250650.0
1782 168.11327 14402.0
1783 180.11363 53047.0
1784 182.12914 1046026.0
1785 195.16029 68565.0
1786 END IONS
1787
1788 BEGIN IONS
1789 SCANNUMBER=3089
1790 IONMODE=Positive
1791 SPECTRUMTYPE=Centroid
1792 FORMULA=C12H17NO2
1793 INCHIKEY=DTAPQAJKAFRNJB-UHFFFAOYSA-N
1794 INCHI=
1795 SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O
1796 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1797 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1798 IONIZATION=ESI+
1799 LICENSE=CC BY-NC
1800 COMMENT=
1801 PEAK_COMMENTS={109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: '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', 208.13309: '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'}
1802 NUM_PEAKS=3
1803 COMPOUND_NAME=Promecarb
1804 RETENTION_TIME=5.65392
1805 PRECURSOR_MZ=208.1339
1806 ADDUCT=[M+H]+
1807 COLLISION_ENERGY=
1808 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1809 109.0651 1911986.0
1810 151.1118 3833728.0
1811 208.13309 173991.0
1812 END IONS
1813
1814 BEGIN IONS
1815 SCANNUMBER=2984
1816 IONMODE=Positive
1817 SPECTRUMTYPE=Centroid
1818 FORMULA=C9H17N5S
1819 INCHIKEY=RQVYBGPQFYCBGX-UHFFFAOYSA-N
1820 INCHI=
1821 SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1822 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1823 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1824 IONIZATION=ESI+
1825 LICENSE=CC BY-NC
1826 COMMENT=
1827 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}
1828 NUM_PEAKS=15
1829 COMPOUND_NAME=Ametryn
1830 RETENTION_TIME=4.38309
1831 PRECURSOR_MZ=228.1282
1832 ADDUCT=[M+H]+
1833 COLLISION_ENERGY=
1834 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1835 85.05116 494786.0
1836 91.03273 2410460.0
1837 96.05421 57071.0
1838 96.05572 4102907.0
1839 102.03746 125646.0
1840 110.04619 527391.0
1841 113.08218 433234.0
1842 116.0279 3479269.0
1843 138.07761 1659836.0
1844 140.09331 43027.0
1845 144.05919 1428619.0
1846 158.04967 1355067.0
1847 184.06534 61690.0
1848 186.08095 4152044.0
1849 228.12772 94575.0
1850 END IONS
1851
1852 BEGIN IONS
1853 SCANNUMBER=7002
1854 IONMODE=Positive
1855 SPECTRUMTYPE=Centroid
1856 FORMULA=C22H17N3O5
1857 INCHIKEY=WFDXOXNFNRHQEC-UHFFFAOYSA-N
1858 INCHI=
1859 SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1860 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1861 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1862 IONIZATION=ESI+
1863 LICENSE=CC BY-NC
1864 COMMENT=
1865 PEAK_COMMENTS={120.04499: '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', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}
1866 NUM_PEAKS=46
1867 COMPOUND_NAME=Azoxystrobin
1868 RETENTION_TIME=6.9269
1869 PRECURSOR_MZ=404.1249
1870 ADDUCT=[M+H]+
1871 COLLISION_ENERGY=
1872 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1873 120.04499 298934.0
1874 129.04543 475852.0
1875 130.0406 263606.0
1876 133.05293 386291.0
1877 134.06076 1413032.0
1878 141.04556 164042.0
1879 143.06114 793237.0
1880 145.02927 438571.0
1881 145.0527 469026.0
1882 155.06116 174099.0
1883 156.04523 1265874.0
1884 169.04019 657911.0
1885 170.04799 171763.0
1886 171.03239 360415.0
1887 171.05582 571918.0
1888 172.03992 1796369.0
1889 173.04782 282353.0
1890 177.05542 349400.0
1891 182.04868 292236.0
1892 182.0724 305597.0
1893 183.05617 4029271.0
1894 199.05089 723420.0
1895 200.03506 1025293.0
1896 201.04263 1807636.0
1897 201.06636 510108.0
1898 210.04311 1974682.0
1899 210.0668 342264.0
1900 211.05078 355209.0
1901 216.06657 1168439.0
1902 246.07988 182890.0
1903 272.0834 1282380.0
1904 273.06769 795436.0
1905 273.0907 1168355.0
1906 274.07443 221912.0
1907 275.08304 260482.0
1908 287.08322 453884.0
1909 288.06744 172169.0
1910 300.07855 1244681.0
1911 301.08551 3241347.0
1912 312.07855 219216.0
1913 315.10245 205186.0
1914 316.10916 292099.0
1915 328.07382 3766201.0
1916 329.08087 15964814.0
1917 344.10461 2718360.0
1918 372.10004 167044.0
1919 END IONS
1920
1921 BEGIN IONS
1922 SCANNUMBER=7850
1923 IONMODE=Positive
1924 SPECTRUMTYPE=Centroid
1925 FORMULA=C20H23NO3
1926 INCHIKEY=CJPQIRJHIZUAQP-INIZCTEOSA-N
1927 INCHI=
1928 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1929 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1930 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1931 IONIZATION=ESI+
1932 LICENSE=CC BY-NC
1933 COMMENT=
1934 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: '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', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}
1935 NUM_PEAKS=8
1936 COMPOUND_NAME=Benalaxyl
1937 RETENTION_TIME=7.079875
1938 PRECURSOR_MZ=326.1756
1939 ADDUCT=[M+H]+
1940 COLLISION_ENERGY=
1941 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1942 91.05441 11560916.0
1943 105.0702 367839.0
1944 106.06546 647312.0
1945 120.081 385637.0
1946 121.08883 11501126.0
1947 122.09673 517871.0
1948 133.08878 546024.0
1949 148.11217 23207426.0
1950 END IONS
1951
1952 BEGIN IONS
1953 SCANNUMBER=6328
1954 IONMODE=Positive
1955 SPECTRUMTYPE=Centroid
1956 FORMULA=C18H12N2OCl2
1957 INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
1958 INCHI=
1959 SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1960 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1961 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1962 IONIZATION=ESI+
1963 LICENSE=CC BY-NC
1964 COMMENT=
1965 PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}
1966 NUM_PEAKS=27
1967 COMPOUND_NAME=Boscalid
1968 RETENTION_TIME=6.811709
1969 PRECURSOR_MZ=343.0408
1970 ADDUCT=[M+H]+
1971 COLLISION_ENERGY=
1972 INSTRUMENT_TYPE=LC-ESI-Orbitrap
1973 96.04461 588528.0
1974 111.99506 131288.0
1975 112.03961 562594.0
1976 114.01087 183518.0
1977 130.00558 256565.0
1978 139.99011 1220289.0
1979 152.06248 66998.0
1980 216.08105 60699.0
1981 227.07349 93814.0
1982 228.08148 96430.0
1983 229.08876 93365.0
1984 230.03716 77307.0
1985 238.04195 58994.0
1986 242.08464 181011.0
1987 243.09259 680474.0
1988 244.09969 317520.0
1989 253.07672 424600.0
1990 254.08458 657164.0
1991 264.05807 118437.0
1992 270.07944 187992.0
1993 271.08762 5868577.0
1994 272.09424 5476461.0
1995 279.0686 68522.0
1996 289.05276 1245064.0
1997 305.04871 107573.0
1998 306.05643 72921.0
1999 307.06335 2958245.0
2000 END IONS
2001
2002 BEGIN IONS
2003 SCANNUMBER=2756
2004 IONMODE=Positive
2005 SPECTRUMTYPE=Centroid
2006 FORMULA=C12H16N2O3
2007 INCHIKEY=AMRQXHFXNZFDCH-VIFPVBQESA-N
2008 INCHI=
2009 SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O
2010 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2011 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2012 IONIZATION=ESI+
2013 LICENSE=CC BY-NC
2014 COMMENT=
2015 PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}
2016 NUM_PEAKS=12
2017 COMPOUND_NAME=Carbetamide
2018 RETENTION_TIME=3.923062
2019 PRECURSOR_MZ=237.1238
2020 ADDUCT=[M+H]+
2021 COLLISION_ENERGY=
2022 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2023 85.07622 86855.0
2024 100.07591 86451.0
2025 118.08654 1614784.0
2026 120.04464 757563.0
2027 126.01047 99599.0
2028 138.05496 54640.0
2029 144.06567 88684.0
2030 164.0705 45687.0
2031 192.0659 2143350.0
2032 237.07993 102575.0
2033 237.09068 314588.0
2034 237.12401 187935.0
2035 END IONS
2036
2037 BEGIN IONS
2038 SCANNUMBER=6914
2039 IONMODE=Positive
2040 SPECTRUMTYPE=Centroid
2041 FORMULA=C15H14N3O3Cl2F3
2042 INCHIKEY=MLKCGVHIFJBRCD-JTQLQIEISA-N
2043 INCHI=
2044 SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
2045 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2046 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2047 IONIZATION=ESI+
2048 LICENSE=CC BY-NC
2049 COMMENT=
2050 PEAK_COMMENTS={87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: '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', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}
2051 NUM_PEAKS=75
2052 COMPOUND_NAME=Carfentrazone ethyl
2053 RETENTION_TIME=6.898515
2054 PRECURSOR_MZ=412.045
2055 ADDUCT=[M+H]+
2056 COLLISION_ENERGY=
2057 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2058 87.03558 102938.0
2059 92.03108 108928.0
2060 140.99028 93612.0
2061 168.00159 290200.0
2062 168.98535 256214.0
2063 169.00954 280404.0
2064 169.99326 139258.0
2065 176.0387 59605.0
2066 176.96758 2472383.0
2067 183.0123 267100.0
2068 183.99632 81664.0
2069 186.01216 91455.0
2070 194.98845 136592.0
2071 195.99637 326492.0
2072 197.00471 52605.0
2073 201.9623 154634.0
2074 203.97847 447264.0
2075 204.96245 1832179.0
2076 206.02895 92544.0
2077 207.03662 171674.0
2078 209.02803 384802.0
2079 209.99982 113563.0
2080 211.00719 472507.0
2081 212.01517 66934.0
2082 213.00288 312895.0
2083 214.01096 51013.0
2084 215.02534 55407.0
2085 220.9915 95557.0
2086 221.97609 58129.0
2087 222.00006 181469.0
2088 223.00748 74723.0
2089 223.9912 1241221.0
2090 226.03568 99992.0
2091 227.98999 56867.0
2092 228.9734 154659.0
2093 228.99759 849754.0
2094 229.9576 291454.0
2095 230.96507 364210.0
2096 231.97353 309882.0
2097 232.98094 634253.0
2098 233.00957 190835.0
2099 233.99303 64478.0
2100 236.01566 50291.0
2101 239.00291 79639.0
2102 240.99757 4112806.0
2103 242.00581 1279056.0
2104 246.98367 100821.0
2105 248.98016 83634.0
2106 248.9865 48588.0
2107 249.9944 112801.0
2108 251.02658 84213.0
2109 252.03403 720952.0
2110 256.96869 464576.0
2111 257.95212 120792.0
2112 258.96021 600062.0
2113 261.00433 486923.0
2114 268.00449 56951.0
2115 268.99277 70677.0
2116 270.00082 107703.0
2117 270.98462 439596.0
2118 274.97897 367619.0
2119 276.97476 4577284.0
2120 280.02945 127558.0
2121 282.0246 396042.0
2122 284.96323 117220.0
2123 288.01102 1894072.0
2124 290.03122 319337.0
2125 298.97946 85527.0
2126 302.03137 2921622.0
2127 303.0383 181158.0
2128 316.00662 372285.0
2129 318.00153 484008.0
2130 320.04153 58056.0
2131 338.00775 410316.0
2132 345.99677 2618042.0
2133 END IONS
2134
2135 BEGIN IONS
2136 SCANNUMBER=5260
2137 IONMODE=Positive
2138 SPECTRUMTYPE=Centroid
2139 FORMULA=C18H14N5O2BrCl2
2140 INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N
2141 INCHI=
2142 SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
2143 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2144 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2145 IONIZATION=ESI+
2146 LICENSE=CC BY-NC
2147 COMMENT=
2148 PEAK_COMMENTS={283.92297: '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', 450.93774: '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', 463.96796: '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', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}
2149 NUM_PEAKS=4
2150 COMPOUND_NAME=Chlorantraniliprole
2151 RETENTION_TIME=6.589343
2152 PRECURSOR_MZ=481.9785
2153 ADDUCT=[M+H]+
2154 COLLISION_ENERGY=
2155 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2156 283.92297 5735542.0
2157 450.93774 4907420.0
2158 463.96796 71876.0
2159 481.97949 1501231.0
2160 END IONS
2161
2162 BEGIN IONS
2163 SCANNUMBER=9818
2164 IONMODE=Positive
2165 SPECTRUMTYPE=Centroid
2166 FORMULA=C14H8N4Cl2
2167 INCHIKEY=UXADOQPNKNTIHB-UHFFFAOYSA-N
2168 INCHI=
2169 SMILES=Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
2170 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2171 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2172 IONIZATION=ESI+
2173 LICENSE=CC BY-NC
2174 COMMENT=
2175 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}
2176 NUM_PEAKS=5
2177 COMPOUND_NAME=Clofentezine
2178 RETENTION_TIME=7.397017
2179 PRECURSOR_MZ=303.0207
2180 ADDUCT=[M+H]+
2181 COLLISION_ENERGY=
2182 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2183 92.0498 44376.0
2184 102.03414 382179.0
2185 120.04463 495630.0
2186 130.04021 2783936.0
2187 138.01057 2494447.0
2188 END IONS
2189
2190 BEGIN IONS
2191 SCANNUMBER=5584
2192 IONMODE=Positive
2193 SPECTRUMTYPE=Centroid
2194 FORMULA=C14H15N3
2195 INCHIKEY=HAORKNGNJCEJBX-UHFFFAOYSA-N
2196 INCHI=
2197 SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1
2198 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2199 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2200 IONIZATION=ESI+
2201 LICENSE=CC BY-NC
2202 COMMENT=
2203 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}
2204 NUM_PEAKS=68
2205 COMPOUND_NAME=Cyprodinil
2206 RETENTION_TIME=6.669806
2207 PRECURSOR_MZ=226.1346
2208 ADDUCT=[M+H]+
2209 COLLISION_ENERGY=
2210 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2211 89.03882 250501.0
2212 91.05441 2917894.0
2213 92.0498 1832571.0
2214 92.06236 327913.0
2215 93.0575 7935048.0
2216 94.06544 551055.0
2217 95.04928 1106686.0
2218 104.04984 578815.0
2219 105.04505 751939.0
2220 106.06546 3348979.0
2221 107.07314 366893.0
2222 108.06842 996581.0
2223 108.08108 5293585.0
2224 109.0761 435067.0
2225 110.06014 373109.0
2226 115.0543 340655.0
2227 116.0497 1136768.0
2228 117.0574 936588.0
2229 118.05279 3491518.0
2230 118.06519 1243941.0
2231 119.06059 3591314.0
2232 123.09197 364628.0
2233 124.07606 563904.0
2234 130.06528 192669.0
2235 131.06062 1377516.0
2236 132.06825 1932161.0
2237 133.07642 3211678.0
2238 134.06033 753709.0
2239 142.06525 584454.0
2240 143.06068 1778669.0
2241 143.07307 279220.0
2242 144.05594 191195.0
2243 144.08099 2104332.0
2244 145.07616 882365.0
2245 149.07127 251299.0
2246 156.06825 169085.0
2247 157.0762 329957.0
2248 158.0838 181590.0
2249 159.09198 963940.0
2250 165.06998 303199.0
2251 167.06058 287846.0
2252 167.07332 1087973.0
2253 168.06824 523675.0
2254 168.08109 896186.0
2255 169.07619 575896.0
2256 170.0843 204211.0
2257 171.09184 238779.0
2258 181.07629 410526.0
2259 182.08427 540213.0
2260 182.09682 243307.0
2261 183.07944 619682.0
2262 183.09206 583441.0
2263 184.08746 1461784.0
2264 185.10789 904319.0
2265 191.07323 180652.0
2266 193.07642 1237200.0
2267 194.08405 2240403.0
2268 196.08698 270421.0
2269 197.09528 430359.0
2270 198.10313 664506.0
2271 199.11044 212040.0
2272 207.0918 1191559.0
2273 208.10004 666594.0
2274 209.10754 1644491.0
2275 210.10275 4134248.0
2276 211.11086 699261.0
2277 224.1181 912227.0
2278 226.13422 16374867.0
2279 END IONS
2280
2281 BEGIN IONS
2282 SCANNUMBER=614
2283 IONMODE=Positive
2284 SPECTRUMTYPE=Centroid
2285 FORMULA=C6H10N6
2286 INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
2287 INCHI=
2288 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2289 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2290 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2291 IONIZATION=ESI+
2292 LICENSE=CC BY-NC
2293 COMMENT=
2294 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}
2295 NUM_PEAKS=9
2296 COMPOUND_NAME=Cyromazine_1
2297 RETENTION_TIME=0.7250975
2298 PRECURSOR_MZ=167.1043
2299 ADDUCT=[M+H]+
2300 COLLISION_ENERGY=
2301 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2302 85.05116 569181.0
2303 108.05576 364390.0
2304 110.0462 49797.0
2305 125.08251 178192.0
2306 127.07288 24861.0
2307 139.07271 33973.0
2308 150.0777 7345.0
2309 151.07292 35146.0
2310 167.10403 54669.0
2311 END IONS
2312
2313 BEGIN IONS
2314 SCANNUMBER=946
2315 IONMODE=Positive
2316 SPECTRUMTYPE=Centroid
2317 FORMULA=C6H10N6
2318 INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
2319 INCHI=
2320 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2321 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2322 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2323 IONIZATION=ESI+
2324 LICENSE=CC BY-NC
2325 COMMENT=
2326 PEAK_COMMENTS={108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}
2327 NUM_PEAKS=12
2328 COMPOUND_NAME=Cyromazine_2
2329 RETENTION_TIME=1.057777
2330 PRECURSOR_MZ=167.1043
2331 ADDUCT=[M+H]+
2332 COLLISION_ENERGY=
2333 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2334 85.05095 323769.0
2335 100.08693 5287.0
2336 108.05576 223896.0
2337 110.0462 30873.0
2338 112.06189 4105.0
2339 125.08213 95867.0
2340 127.07288 11228.0
2341 139.07271 22781.0
2342 150.0777 3986.0
2343 151.07292 16833.0
2344 155.01868 3272.0
2345 167.10403 33800.0
2346 END IONS
2347
2348 BEGIN IONS
2349 SCANNUMBER=7508
2350 IONMODE=Positive
2351 SPECTRUMTYPE=Centroid
2352 FORMULA=C19H22N2O3
2353 INCHIKEY=WXUZAHCNPWONDH-UHFFFAOYSA-N
2354 INCHI=
2355 SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
2356 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2357 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2358 IONIZATION=ESI+
2359 LICENSE=CC BY-NC
2360 COMMENT=
2361 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}
2362 NUM_PEAKS=25
2363 COMPOUND_NAME=Dimoxystrobin
2364 RETENTION_TIME=7.042906
2365 PRECURSOR_MZ=327.1716
2366 ADDUCT=[M+H]+
2367 COLLISION_ENERGY=
2368 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2369 89.03882 267042.0
2370 91.05465 1177860.0
2371 92.05786 587003.0
2372 106.06546 63219.0
2373 116.0497 4287725.0
2374 117.0574 207058.0
2375 118.06553 62777.0
2376 121.06523 72575.0
2377 121.08883 992075.0
2378 122.09238 613096.0
2379 134.06033 559976.0
2380 135.08092 79495.0
2381 148.07639 58182.0
2382 148.11266 1671042.0
2383 149.10986 53924.0
2384 149.11572 1649040.0
2385 178.0778 129475.0
2386 180.08119 207313.0
2387 193.10162 104706.0
2388 194.09711 110382.0
2389 195.10469 223024.0
2390 221.09647 105352.0
2391 222.09152 46935.0
2392 222.10396 66419.0
2393 223.09956 719508.0
2394 END IONS
2395
2396 BEGIN IONS
2397 SCANNUMBER=11226
2398 IONMODE=Positive
2399 SPECTRUMTYPE=Centroid
2400 FORMULA=C20H22N2O
2401 INCHIKEY=DMYHGDXADUDKCQ-UHFFFAOYSA-N
2402 INCHI=
2403 SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2404 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2405 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2406 IONIZATION=ESI+
2407 LICENSE=CC BY-NC
2408 COMMENT=
2409 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: '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', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}
2410 NUM_PEAKS=14
2411 COMPOUND_NAME=Fenazaquin
2412 RETENTION_TIME=7.977267
2413 PRECURSOR_MZ=307.1813
2414 ADDUCT=[M+H]+
2415 COLLISION_ENERGY=
2416 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2417 91.05441 199112.0
2418 103.05439 73599.0
2419 104.04984 64148.0
2420 105.0702 917430.0
2421 117.06997 181158.0
2422 119.0857 712865.0
2423 121.10135 76811.0
2424 130.02905 143777.0
2425 131.08598 2116571.0
2426 133.10155 485868.0
2427 145.10149 85536.0
2428 146.10915 4833104.0
2429 147.05551 4215618.0
2430 161.13255 3701806.0
2431 END IONS
2432
2433 BEGIN IONS
2434 SCANNUMBER=5614
2435 IONMODE=Positive
2436 SPECTRUMTYPE=Centroid
2437 FORMULA=C14H17NO2Cl2
2438 INCHIKEY=VDLGAVXLJYLFDH-UHFFFAOYSA-N
2439 INCHI=
2440 SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2441 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2442 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2443 IONIZATION=ESI+
2444 LICENSE=CC BY-NC
2445 COMMENT=
2446 PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}
2447 NUM_PEAKS=6
2448 COMPOUND_NAME=Fenhexamid
2449 RETENTION_TIME=6.679342
2450 PRECURSOR_MZ=302.0717
2451 ADDUCT=[M+H]+
2452 COLLISION_ENERGY=
2453 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2454 95.01299 111399.0
2455 97.10134 4001007.0
2456 142.00574 470488.0
2457 143.0134 1124724.0
2458 177.98218 162637.0
2459 302.0708 49250.0
2460 END IONS
2461
2462 BEGIN IONS
2463 SCANNUMBER=10879
2464 IONMODE=Positive
2465 SPECTRUMTYPE=Centroid
2466 FORMULA=C24H27N3O4
2467 INCHIKEY=YYJNOYZRYGDPNH-UHFFFAOYSA-N
2468 INCHI=
2469 SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2470 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2471 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2472 IONIZATION=ESI+
2473 LICENSE=CC BY-NC
2474 COMMENT=
2475 PEAK_COMMENTS={91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}
2476 NUM_PEAKS=90
2477 COMPOUND_NAME=Fenpyroximate
2478 RETENTION_TIME=7.825895
2479 PRECURSOR_MZ=422.2081
2480 ADDUCT=[M+H]+
2481 COLLISION_ENERGY=
2482 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2483 91.04206 117996.0
2484 91.05465 106024.0
2485 92.0498 87696.0
2486 93.05774 260654.0
2487 94.04169 108699.0
2488 95.04953 62385.0
2489 95.06073 350683.0
2490 96.06861 923552.0
2491 104.04984 232471.0
2492 106.06546 218843.0
2493 107.02439 77423.0
2494 107.04966 430579.0
2495 109.04004 148437.0
2496 110.0716 266167.0
2497 111.05566 267693.0
2498 112.06348 143921.0
2499 113.07121 165810.0
2500 117.05774 475621.0
2501 118.06553 207059.0
2502 121.0638 98676.0
2503 121.07632 211577.0
2504 122.07175 1015735.0
2505 123.05569 588803.0
2506 124.05084 136544.0
2507 129.05762 234973.0
2508 130.06567 646047.0
2509 131.06102 64470.0
2510 131.07352 162979.0
2511 132.04504 124496.0
2512 132.06866 204911.0
2513 135.04469 1656891.0
2514 136.05099 82782.0
2515 137.05911 95506.0
2516 138.06671 5569473.0
2517 139.0507 103856.0
2518 141.05769 86459.0
2519 142.05298 63910.0
2520 142.0657 196862.0
2521 143.06068 233150.0
2522 143.07355 214610.0
2523 144.0448 925002.0
2524 144.06847 64229.0
2525 144.08099 258802.0
2526 145.0527 116335.0
2527 145.06537 86828.0
2528 145.07661 796518.0
2529 146.06033 143788.0
2530 146.08401 227348.0
2531 155.04976 327910.0
2532 155.06065 279544.0
2533 156.06877 75745.0
2534 157.05295 67758.0
2535 157.0614 631707.0
2536 157.0762 440265.0
2537 158.06033 63862.0
2538 158.08434 1135306.0
2539 159.06828 1092296.0
2540 159.09198 191557.0
2541 160.07613 68662.0
2542 169.07677 248853.0
2543 170.06049 475510.0
2544 170.0843 65958.0
2545 171.05582 124587.0
2546 171.09184 186652.0
2547 172.07626 63322.0
2548 172.08717 90299.0
2549 173.07166 613565.0
2550 174.07939 186701.0
2551 174.10281 124566.0
2552 183.0555 60224.0
2553 185.0714 282332.0
2554 186.05576 83272.0
2555 186.10275 837404.0
2556 187.08711 307005.0
2557 187.11115 179545.0
2558 188.08208 68182.0
2559 188.09454 56664.0
2560 189.10245 172485.0
2561 197.0715 161124.0
2562 198.07919 265419.0
2563 199.07426 148687.0
2564 199.08707 368116.0
2565 200.08215 638373.0
2566 201.10309 239504.0
2567 202.09793 790032.0
2568 214.09836 4878472.0
2569 215.10576 1548726.0
2570 230.09335 285190.0
2571 231.10078 772223.0
2572 366.14682 271014.0
2573 END IONS
2574
2575 BEGIN IONS
2576 SCANNUMBER=1609
2577 IONMODE=Positive
2578 SPECTRUMTYPE=Centroid
2579 FORMULA=C9H6N3OF3
2580 INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N
2581 INCHI=
2582 SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O
2583 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2584 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2585 IONIZATION=ESI+
2586 LICENSE=CC BY-NC
2587 COMMENT=
2588 PEAK_COMMENTS={98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}
2589 NUM_PEAKS=22
2590 COMPOUND_NAME=Flonicamid
2591 RETENTION_TIME=1.603478
2592 PRECURSOR_MZ=230.054
2593 ADDUCT=[M+H]+
2594 COLLISION_ENERGY=
2595 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2596 98.04052 1513015.0
2597 101.01998 130358.0
2598 126.03515 270418.0
2599 128.0309 1130827.0
2600 129.03873 894240.0
2601 134.04785 187862.0
2602 135.03584 106359.0
2603 136.04333 85854.0
2604 140.03102 72212.0
2605 144.02579 576288.0
2606 146.02148 1739781.0
2607 147.02966 723489.0
2608 148.03722 5717933.0
2609 153.04604 178370.0
2610 155.04199 750642.0
2611 156.02586 62411.0
2612 164.03217 431199.0
2613 174.01654 1374723.0
2614 175.0481 152887.0
2615 176.0318 1685318.0
2616 183.0369 1014810.0
2617 203.04269 761411.0
2618 END IONS
2619
2620 BEGIN IONS
2621 SCANNUMBER=7721
2622 IONMODE=Positive
2623 SPECTRUMTYPE=Centroid
2624 FORMULA=C21H16N4O5ClF
2625 INCHIKEY=UFEODZBUAFNAEU-UHFFFAOYSA-N
2626 INCHI=
2627 SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2628 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2629 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2630 IONIZATION=ESI+
2631 LICENSE=CC BY-NC
2632 COMMENT=
2633 PEAK_COMMENTS={90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}
2634 NUM_PEAKS=85
2635 COMPOUND_NAME=Fluoxastrobin
2636 RETENTION_TIME=7.061409
2637 PRECURSOR_MZ=459.0882
2638 ADDUCT=[M+H]+
2639 COLLISION_ENERGY=
2640 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2641 90.03426 262008.0
2642 93.0339 81235.0
2643 95.04953 126363.0
2644 104.04984 132927.0
2645 105.04505 96553.0
2646 106.02911 119639.0
2647 111.04436 132213.0
2648 118.05279 109270.0
2649 119.03689 143696.0
2650 120.04464 501451.0
2651 122.04026 150489.0
2652 129.01041 330269.0
2653 129.04503 292390.0
2654 130.02905 326516.0
2655 130.04021 649052.0
2656 132.04463 118853.0
2657 134.04034 93930.0
2658 138.011 2207225.0
2659 138.99483 184424.0
2660 139.00627 992155.0
2661 144.03229 102927.0
2662 145.04005 956703.0
2663 150.03526 1178492.0
2664 151.00616 106379.0
2665 154.04019 85122.0
2666 157.04028 88434.0
2667 159.036 96008.0
2668 160.02722 141264.0
2669 160.04352 103289.0
2670 161.03488 323066.0
2671 162.03548 140596.0
2672 162.04268 203634.0
2673 162.0554 114359.0
2674 163.00633 194952.0
2675 163.05046 168483.0
2676 164.03441 768408.0
2677 168.00159 464518.0
2678 170.03549 190735.0
2679 175.03069 390492.0
2680 176.0387 156295.0
2681 178.02998 1064297.0
2682 179.00104 397625.0
2683 183.99632 171687.0
2684 188.03847 7591765.0
2685 188.05785 92062.0
2686 189.04591 91704.0
2687 190.04181 129380.0
2688 191.02574 180590.0
2689 202.04166 121581.0
2690 205.04123 347646.0
2691 205.06093 241613.0
2692 214.00674 231209.0
2693 214.0412 97985.0
2694 216.05721 78878.0
2695 218.03612 98376.0
2696 223.00748 102872.0
2697 223.9912 115573.0
2698 225.05933 90781.0
2699 228.04449 112509.0
2700 229.02827 136264.0
2701 230.03622 724472.0
2702 240.04454 142077.0
2703 241.05283 128789.0
2704 244.05261 88750.0
2705 246.0312 274116.0
2706 251.06181 83031.0
2707 252.06947 77596.0
2708 255.03178 103007.0
2709 257.04721 91609.0
2710 266.01273 226670.0
2711 274.06223 117152.0
2712 277.06509 115503.0
2713 278.07285 221625.0
2714 279.05734 137186.0
2715 280.06467 243149.0
2716 304.0531 127719.0
2717 306.0679 3047910.0
2718 313.04251 87383.0
2719 315.03339 303129.0
2720 318.06851 266951.0
2721 331.0636 304000.0
2722 340.02972 444209.0
2723 342.04449 118004.0
2724 367.03973 216560.0
2725 383.03424 104628.0
2726 END IONS
2727
2728 BEGIN IONS
2729 SCANNUMBER=3979
2730 IONMODE=Positive
2731 SPECTRUMTYPE=Centroid
2732 FORMULA=C17H16NO2F3
2733 INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N
2734 INCHI=
2735 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2736 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2737 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2738 IONIZATION=ESI+
2739 LICENSE=CC BY-NC
2740 COMMENT=
2741 PEAK_COMMENTS={111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}
2742 NUM_PEAKS=12
2743 COMPOUND_NAME=Flutolanil
2744 RETENTION_TIME=6.193638
2745 PRECURSOR_MZ=324.1214
2746 ADDUCT=[M+H]+
2747 COLLISION_ENERGY=
2748 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2749 111.04436 4020810.0
2750 121.03985 3392917.0
2751 130.02905 2402830.0
2752 145.02599 877135.0
2753 166.06538 168609.0
2754 173.02094 3306207.0
2755 194.0601 203214.0
2756 214.06641 383897.0
2757 222.05511 217155.0
2758 242.05533 161728.0
2759 242.06139 15929322.0
2760 262.06796 878870.0
2761 END IONS
2762
2763 BEGIN IONS
2764 SCANNUMBER=3970
2765 IONMODE=Positive
2766 SPECTRUMTYPE=Centroid
2767 FORMULA=C17H19NO4
2768 INCHIKEY=CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2769 INCHI=
2770 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2771 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2772 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2773 IONIZATION=ESI+
2774 LICENSE=CC BY-NC
2775 COMMENT=
2776 PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}
2777 NUM_PEAKS=1
2778 COMPOUND_NAME=Furalaxyl
2779 RETENTION_TIME=6.193638
2780 PRECURSOR_MZ=302.1392
2781 ADDUCT=[M+H]+
2782 COLLISION_ENERGY=
2783 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2784 95.01299 22120298.0
2785 END IONS
2786
2787 BEGIN IONS
2788 SCANNUMBER=2732
2789 IONMODE=Positive
2790 SPECTRUMTYPE=Centroid
2791 FORMULA=C14H14N2OCl2
2792 INCHIKEY=PZBPKYOVPCNPJY-AWEZNQCLSA-N
2793 INCHI=
2794 SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2795 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2796 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2797 IONIZATION=ESI+
2798 LICENSE=CC BY-NC
2799 COMMENT=
2800 PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: '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', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}
2801 NUM_PEAKS=17
2802 COMPOUND_NAME=Imazalil
2803 RETENTION_TIME=3.913752
2804 PRECURSOR_MZ=297.0566
2805 ADDUCT=[M+H]+
2806 COLLISION_ENERGY=
2807 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2808 102.04659 83349.0
2809 109.0761 370634.0
2810 122.99966 169161.0
2811 129.07021 173674.0
2812 137.01562 175055.0
2813 138.02319 151710.0
2814 141.0703 676682.0
2815 149.01559 103927.0
2816 150.02344 201572.0
2817 158.97626 8128112.0
2818 164.03893 173925.0
2819 172.99223 1736974.0
2820 175.03131 122074.0
2821 176.0387 901695.0
2822 186.97179 139839.0
2823 200.98682 142186.0
2824 255.00883 411510.0
2825 END IONS
2826
2827 BEGIN IONS
2828 SCANNUMBER=2109
2829 IONMODE=Positive
2830 SPECTRUMTYPE=Centroid
2831 FORMULA=C9H10N5O2Cl
2832 INCHIKEY=YWTYJOPNNQFBPC-UHFFFAOYSA-N
2833 INCHI=
2834 SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2835 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2836 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2837 IONIZATION=ESI+
2838 LICENSE=CC BY-NC
2839 COMMENT=
2840 PEAK_COMMENTS={99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: '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', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}
2841 NUM_PEAKS=36
2842 COMPOUND_NAME=Imidacloprid
2843 RETENTION_TIME=3.079668
2844 PRECURSOR_MZ=256.0602
2845 ADDUCT=[M+H]+
2846 COLLISION_ENERGY=
2847 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2848 99.05553 45726.0
2849 105.04505 49039.0
2850 106.06546 54345.0
2851 107.06065 64812.0
2852 113.00283 42520.0
2853 119.04804 44604.0
2854 119.06059 69901.0
2855 120.05593 48869.0
2856 126.01085 269914.0
2857 127.01869 53555.0
2858 128.02625 263416.0
2859 131.06062 65155.0
2860 132.05562 39478.0
2861 133.06364 158210.0
2862 133.076 126641.0
2863 134.07159 138270.0
2864 141.02173 133666.0
2865 146.05891 66316.0
2866 146.0717 317182.0
2867 147.06651 418911.0
2868 148.08702 165957.0
2869 158.07153 211685.0
2870 159.06667 39062.0
2871 159.07906 265140.0
2872 166.01717 43422.0
2873 167.03738 137027.0
2874 173.08266 507123.0
2875 174.09048 481291.0
2876 175.09782 2784924.0
2877 180.03256 49532.0
2878 181.02791 160573.0
2879 191.09306 100802.0
2880 194.04849 73037.0
2881 208.05171 91411.0
2882 209.05724 1316587.0
2883 209.05885 3531093.0
2884 END IONS
2885
2886 BEGIN IONS
2887 SCANNUMBER=7168
2888 IONMODE=Positive
2889 SPECTRUMTYPE=Centroid
2890 FORMULA=C23H22NO4Cl
2891 INCHIKEY=KWLVWJPJKJMCSH-JOCHJYFZSA-N
2892 INCHI=
2893 SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2894 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2895 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2896 IONIZATION=ESI+
2897 LICENSE=CC BY-NC
2898 COMMENT=
2899 PEAK_COMMENTS={204.10207: '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', 328.11053: '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', 356.10495: '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', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}
2900 NUM_PEAKS=5
2901 COMPOUND_NAME=Mandipropamid
2902 RETENTION_TIME=6.964275
2903 PRECURSOR_MZ=412.1314
2904 ADDUCT=[M+H]+
2905 COLLISION_ENERGY=
2906 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2907 204.10207 530532.0
2908 328.11053 16472820.0
2909 356.10495 7175862.0
2910 412.04471 215694.0
2911 412.13226 2828841.0
2912 END IONS
2913
2914 BEGIN IONS
2915 SCANNUMBER=7089
2916 IONMODE=Positive
2917 SPECTRUMTYPE=Centroid
2918 FORMULA=C14H13N3
2919 INCHIKEY=CIFWZNRJIBNXRE-UHFFFAOYSA-N
2920 INCHI=
2921 SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C
2922 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2923 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2924 IONIZATION=ESI+
2925 LICENSE=CC BY-NC
2926 COMMENT=
2927 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: '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', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}
2928 NUM_PEAKS=102
2929 COMPOUND_NAME=Mepanipyrim
2930 RETENTION_TIME=6.936112
2931 PRECURSOR_MZ=224.1185
2932 ADDUCT=[M+H]+
2933 COLLISION_ENERGY=
2934 INSTRUMENT_TYPE=LC-ESI-Orbitrap
2935 89.03882 517274.0
2936 90.03403 2492239.0
2937 91.04182 279822.0
2938 91.05441 689902.0
2939 92.0498 1156467.0
2940 93.0575 1581720.0
2941 94.04169 907699.0
2942 94.06544 4247548.0
2943 95.04928 7648441.0
2944 96.04461 836099.0
2945 104.04984 9863130.0
2946 105.04505 4799141.0
2947 105.05748 280682.0
2948 106.05285 481449.0
2949 106.06546 21345988.0
2950 107.06065 1636304.0
2951 107.07314 792818.0
2952 115.05464 3041902.0
2953 116.0497 1214108.0
2954 117.0574 623912.0
2955 118.05279 352181.0
2956 118.06553 2089902.0
2957 119.06059 6016274.0
2958 121.07632 4716914.0
2959 122.06017 546355.0
2960 124.07606 570495.0
2961 128.04958 351035.0
2962 128.06239 268794.0
2963 129.04503 342815.0
2964 129.05762 223642.0
2965 129.07021 809903.0
2966 130.04021 505143.0
2967 130.05293 226615.0
2968 130.06528 631733.0
2969 131.06062 6745162.0
2970 132.06825 1922003.0
2971 139.05466 759207.0
2972 139.08679 888214.0
2973 140.0497 2660486.0
2974 141.05769 432867.0
2975 142.06525 4535240.0
2976 143.06068 6551342.0
2977 143.07307 827696.0
2978 146.06033 239932.0
2979 146.0717 582762.0
2980 147.07945 1981982.0
2981 149.07127 472905.0
2982 152.06248 907036.0
2983 153.06992 747588.0
2984 154.06532 634466.0
2985 155.06065 477098.0
2986 156.06825 343240.0
2987 156.08081 938982.0
2988 157.0762 689823.0
2989 157.08888 215289.0
2990 158.08434 241364.0
2991 159.09198 967686.0
2992 160.07613 1334605.0
2993 165.05745 274138.0
2994 166.06538 1659086.0
2995 167.06058 783829.0
2996 167.07332 1978108.0
2997 168.06824 5290008.0
2998 168.08109 220063.0
2999 169.06438 286507.0
3000 169.07619 592750.0
3001 170.0968 225887.0
3002 178.06569 490619.0
3003 179.06082 272597.0
3004 179.07304 1573880.0
3005 180.08119 4503916.0
3006 181.07629 4276790.0
3007 181.08871 558180.0
3008 182.08427 8178091.0
3009 182.09682 299282.0
3010 183.07944 1118528.0
3011 183.09206 3652070.0
3012 184.08746 3084619.0
3013 184.09952 366883.0
3014 185.0714 378043.0
3015 190.06572 671329.0
3016 191.06046 256444.0
3017 191.07323 287427.0
3018 192.06876 5238670.0
3019 193.07642 340761.0
3020 194.0717 335171.0
3021 194.08405 455850.0
3022 195.09225 1664615.0
3023 196.0995 1003846.0
3024 197.09528 319437.0
3025 197.10789 734438.0
3026 205.07669 7605397.0
3027 206.08452 12079029.0
3028 207.0798 627312.0
3029 207.0918 5892684.0
3030 208.08714 6327165.0
3031 208.09923 895713.0
3032 209.09537 7619410.0
3033 221.09558 532629.0
3034 222.10307 5281894.0
3035 223.11121 2054946.0
3036 224.119 13923746.0
3037 END IONS
3038
3039 BEGIN IONS
3040 SCANNUMBER=1471
3041 IONMODE=Positive
3042 SPECTRUMTYPE=Centroid
3043 FORMULA=C7H14N4O3
3044 INCHIKEY=YKBZOVFACRVRJN-ZCFIWIBFSA-N
3045 INCHI=
3046 SMILES=CN=C(NN(=O)=O)NCC1COCC1
3047 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3048 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3049 IONIZATION=ESI+
3050 LICENSE=CC BY-NC
3051 COMMENT=
3052 PEAK_COMMENTS={100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}
3053 NUM_PEAKS=13
3054 COMPOUND_NAME=Dinotefuran
3055 RETENTION_TIME=1.502809
3056 PRECURSOR_MZ=203.1141
3057 ADDUCT=[M+H]+
3058 COLLISION_ENERGY=
3059 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3060 87.07939 212770.0
3061 100.0872 147065.0
3062 101.09495 14292.0
3063 112.08705 103076.0
3064 113.09509 522233.0
3065 114.10273 536607.0
3066 127.11057 50518.0
3067 128.11842 69200.0
3068 129.08989 1106553.0
3069 129.12611 128089.0
3070 157.12112 345152.0
3071 173.11627 46987.0
3072 203.11415 399504.0
3073 END IONS
3074
3075 BEGIN IONS
3076 SCANNUMBER=8648
3077 IONMODE=Positive
3078 SPECTRUMTYPE=Centroid
3079 FORMULA=C24H16N4O2F6
3080 INCHIKEY=MIFOMMKAVSCNKQ-UHFFFAOYSA-N
3081 INCHI=
3082 SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
3083 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3084 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3085 IONIZATION=ESI+
3086 LICENSE=CC BY-NC
3087 COMMENT=
3088 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}
3089 NUM_PEAKS=33
3090 COMPOUND_NAME=Metaflumizone
3091 RETENTION_TIME=7.19479
3092 PRECURSOR_MZ=507.1251
3093 ADDUCT=[M+H]+
3094 COLLISION_ENERGY=
3095 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3096 89.03882 112603.0
3097 92.0498 159120.0
3098 93.0575 96261.0
3099 110.06045 137716.0
3100 116.0497 2188022.0
3101 128.04958 82526.0
3102 159.04192 72170.0
3103 171.04201 111513.0
3104 174.05289 67561.0
3105 176.03242 127986.0
3106 177.04025 145377.0
3107 178.04784 4081576.0
3108 190.065 44917.0
3109 191.07323 105042.0
3110 204.02695 55744.0
3111 218.08452 1276107.0
3112 219.09236 53088.0
3113 220.05638 42611.0
3114 221.05324 329863.0
3115 233.05731 59799.0
3116 238.06659 64784.0
3117 240.06252 447032.0
3118 245.07082 222043.0
3119 247.06392 273902.0
3120 247.06705 1414469.0
3121 260.0687 348712.0
3122 267.07318 2569566.0
3123 273.06406 84541.0
3124 273.07617 78440.0
3125 286.07156 143270.0
3126 287.07932 2154516.0
3127 288.0871 575359.0
3128 330.08609 207585.0
3129 END IONS
3130
3131 BEGIN IONS
3132 SCANNUMBER=3592
3133 IONMODE=Positive
3134 SPECTRUMTYPE=Centroid
3135 FORMULA=C15H21NO4
3136 INCHIKEY=ZQEIXNIJLIKNTD-LBPRGKRZSA-N
3137 INCHI=
3138 SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
3139 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3140 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3141 IONIZATION=ESI+
3142 LICENSE=CC BY-NC
3143 COMMENT=
3144 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: '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', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}
3145 NUM_PEAKS=24
3146 COMPOUND_NAME=Metalaxyl
3147 RETENTION_TIME=5.550616
3148 PRECURSOR_MZ=280.1547
3149 ADDUCT=[M+H]+
3150 COLLISION_ENERGY=
3151 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3152 91.05441 81742.0
3153 105.06991 446715.0
3154 117.0574 85397.0
3155 118.06519 181419.0
3156 119.0857 203031.0
3157 120.081 86040.0
3158 121.08883 168662.0
3159 130.06528 459915.0
3160 131.0731 294735.0
3161 132.08089 1629425.0
3162 133.08878 1053467.0
3163 134.09659 2186175.0
3164 144.08099 390383.0
3165 145.08881 2412390.0
3166 146.09682 729220.0
3167 147.10434 123350.0
3168 148.11217 2255058.0
3169 150.09151 223495.0
3170 158.0966 105904.0
3171 160.11201 8036024.0
3172 162.12798 1800051.0
3173 164.10716 139534.0
3174 192.13879 614235.0
3175 220.13348 136200.0
3176 END IONS
3177
3178 BEGIN IONS
3179 SCANNUMBER=4181
3180 IONMODE=Positive
3181 SPECTRUMTYPE=Centroid
3182 FORMULA=C15H17N4Cl
3183 INCHIKEY=HZJKXKUJVSEEFU-HNNXBMFYSA-N
3184 INCHI=
3185 SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
3186 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3187 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3188 IONIZATION=ESI+
3189 LICENSE=CC BY-NC
3190 COMMENT=
3191 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}
3192 NUM_PEAKS=18
3193 COMPOUND_NAME=Myclobutanil
3194 RETENTION_TIME=6.259462
3195 PRECURSOR_MZ=289.1221
3196 ADDUCT=[M+H]+
3197 COLLISION_ENERGY=
3198 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3199 89.03882 46919.0
3200 98.99973 29039.0
3201 115.05431 84807.0
3202 116.06212 93918.0
3203 125.01308 47666.0
3204 125.01533 2894088.0
3205 128.04958 45144.0
3206 130.06528 66651.0
3207 137.01562 42490.0
3208 149.01559 47429.0
3209 150.0106 90969.0
3210 151.03107 531808.0
3211 153.06992 32172.0
3212 164.02652 222253.0
3213 166.04185 38601.0
3214 168.09337 31175.0
3215 175.03131 41390.0
3216 178.04208 93247.0
3217 END IONS
3218
3219 BEGIN IONS
3220 SCANNUMBER=3029
3221 IONMODE=Positive
3222 SPECTRUMTYPE=Centroid
3223 FORMULA=C14H18N2O4
3224 INCHIKEY=UWVQIROCRJWDKL-UHFFFAOYSA-N
3225 INCHI=
3226 SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
3227 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3228 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3229 IONIZATION=ESI+
3230 LICENSE=CC BY-NC
3231 COMMENT=
3232 PEAK_COMMENTS={102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}
3233 NUM_PEAKS=7
3234 COMPOUND_NAME=Oxadixyl
3235 RETENTION_TIME=4.402048
3236 PRECURSOR_MZ=279.1344
3237 ADDUCT=[M+H]+
3238 COLLISION_ENERGY=
3239 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3240 102.05517 448694.0
3241 132.08089 139055.0
3242 133.08878 111093.0
3243 160.07613 49235.0
3244 192.10234 94587.0
3245 219.11325 4470994.0
3246 279.13367 216370.0
3247 END IONS
3248
3249 BEGIN IONS
3250 SCANNUMBER=7968
3251 IONMODE=Positive
3252 SPECTRUMTYPE=Centroid
3253 FORMULA=C15H16N3O2Cl3
3254 INCHIKEY=TVLSRXXIMLFWEO-UHFFFAOYSA-N
3255 INCHI=
3256 SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
3257 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3258 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3259 IONIZATION=ESI+
3260 LICENSE=CC BY-NC
3261 COMMENT=
3262 PEAK_COMMENTS={265.95453: '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', 308.00125: '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', 376.03964: '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'}
3263 NUM_PEAKS=3
3264 COMPOUND_NAME=Prochloraz
3265 RETENTION_TIME=7.089308
3266 PRECURSOR_MZ=376.0388
3267 ADDUCT=[M+H]+
3268 COLLISION_ENERGY=
3269 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3270 265.95453 2776909.0
3271 308.00125 53942956.0
3272 376.03964 3704219.0
3273 END IONS
3274
3275 BEGIN IONS
3276 SCANNUMBER=2214
3277 IONMODE=Positive
3278 SPECTRUMTYPE=Centroid
3279 FORMULA=C10H19N5O
3280 INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
3281 INCHI=
3282 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3283 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3284 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3285 IONIZATION=ESI+
3286 LICENSE=CC BY-NC
3287 COMMENT=
3288 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}
3289 NUM_PEAKS=16
3290 COMPOUND_NAME=Prometon_1
3291 RETENTION_TIME=3.185351
3292 PRECURSOR_MZ=226.1667
3293 ADDUCT=[M+H]+
3294 COLLISION_ENERGY=
3295 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3296 85.05116 254026.0
3297 85.07622 1248785.0
3298 86.03511 7693232.0
3299 96.05572 2045746.0
3300 97.03974 2776563.0
3301 99.06665 1175450.0
3302 100.05066 9824308.0
3303 110.04619 496522.0
3304 110.0716 223643.0
3305 114.06643 4195590.0
3306 128.08185 3094754.0
3307 138.07761 783556.0
3308 142.07253 19868644.0
3309 168.0881 278497.0
3310 170.10394 12296676.0
3311 184.11964 1858746.0
3312 END IONS
3313
3314 BEGIN IONS
3315 SCANNUMBER=2376
3316 IONMODE=Positive
3317 SPECTRUMTYPE=Centroid
3318 FORMULA=C10H19N5O
3319 INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
3320 INCHI=
3321 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3322 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3323 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3324 IONIZATION=ESI+
3325 LICENSE=CC BY-NC
3326 COMMENT=
3327 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}
3328 NUM_PEAKS=22
3329 COMPOUND_NAME=Prometon_2
3330 RETENTION_TIME=3.288845
3331 PRECURSOR_MZ=226.1663
3332 ADDUCT=[M+H]+
3333 COLLISION_ENERGY=
3334 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3335 85.05116 203704.0
3336 85.07622 1795800.0
3337 86.03511 4360152.0
3338 96.05572 3992152.0
3339 97.03974 3296917.0
3340 99.06665 489124.0
3341 100.05066 11922340.0
3342 110.04619 311190.0
3343 110.0716 143123.0
3344 113.0825 152844.0
3345 114.06643 5615716.0
3346 125.0461 170765.0
3347 127.09787 169642.0
3348 128.08185 4145137.0
3349 129.0112 167032.0
3350 138.07761 953215.0
3351 142.07253 8482599.0
3352 153.07755 208846.0
3353 168.0881 343548.0
3354 170.10394 12923365.0
3355 184.11964 137608.0
3356 226.16615 243943.0
3357 END IONS
3358
3359 BEGIN IONS
3360 SCANNUMBER=1328
3361 IONMODE=Positive
3362 SPECTRUMTYPE=Centroid
3363 FORMULA=C10H11N5O
3364 INCHIKEY=QHMTXANCGGJZRX-UHFFFAOYSA-N
3365 INCHI=
3366 SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O
3367 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3368 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3369 IONIZATION=ESI+
3370 LICENSE=CC BY-NC
3371 COMMENT=
3372 PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}
3373 NUM_PEAKS=2
3374 COMPOUND_NAME=Pymetrozine
3375 RETENTION_TIME=1.373368
3376 PRECURSOR_MZ=218.1044
3377 ADDUCT=[M+H]+
3378 COLLISION_ENERGY=
3379 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3380 96.04461 383408.0
3381 105.04506 15166273.0
3382 END IONS
3383
3384 BEGIN IONS
3385 SCANNUMBER=3243
3386 IONMODE=Positive
3387 SPECTRUMTYPE=Centroid
3388 FORMULA=C13H15NO2
3389 INCHIKEY=YPCALTGLHFLNGA-UHFFFAOYSA-N
3390 INCHI=
3391 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1
3392 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3393 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3394 IONIZATION=ESI+
3395 LICENSE=CC BY-NC
3396 COMMENT=
3397 PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}
3398 NUM_PEAKS=8
3399 COMPOUND_NAME=Pyracarbolid
3400 RETENTION_TIME=4.72542
3401 PRECURSOR_MZ=218.1182
3402 ADDUCT=[M+H]+
3403 COLLISION_ENERGY=
3404 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3405 92.04956 222486.0
3406 95.04928 559755.0
3407 97.02871 2882447.0
3408 97.06489 514552.0
3409 105.04477 279492.0
3410 107.04936 2653095.0
3411 115.03907 949155.0
3412 125.05998 14590636.0
3413 END IONS
3414
3415 BEGIN IONS
3416 SCANNUMBER=3684
3417 IONMODE=Positive
3418 SPECTRUMTYPE=Centroid
3419 FORMULA=C12H13N3
3420 INCHIKEY=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
3421 INCHI=
3422 SMILES=Cc1cc(C)nc(n1)Nc1ccccc1
3423 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3424 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3425 IONIZATION=ESI+
3426 LICENSE=CC BY-NC
3427 COMMENT=
3428 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}
3429 NUM_PEAKS=43
3430 COMPOUND_NAME=Pyrimethanil
3431 RETENTION_TIME=5.598423
3432 PRECURSOR_MZ=200.1186
3433 ADDUCT=[M+H]+
3434 COLLISION_ENERGY=
3435 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3436 91.05441 269141.0
3437 92.0498 1006183.0
3438 93.0575 798806.0
3439 95.04928 864623.0
3440 105.04505 538940.0
3441 107.06065 6806452.0
3442 115.05464 651194.0
3443 116.0497 189558.0
3444 117.0574 297627.0
3445 118.05279 470418.0
3446 118.06519 941436.0
3447 119.06059 1862863.0
3448 125.07124 2658422.0
3449 129.07021 373721.0
3450 131.06062 510426.0
3451 132.08089 163131.0
3452 139.05466 180641.0
3453 140.0497 332716.0
3454 141.05769 348146.0
3455 142.06525 1271766.0
3456 143.06068 2584610.0
3457 143.07307 643411.0
3458 154.06532 150404.0
3459 155.06065 150810.0
3460 156.06825 358067.0
3461 156.08081 843618.0
3462 158.08434 235445.0
3463 158.0966 250403.0
3464 159.09198 1057014.0
3465 166.06538 692025.0
3466 167.07332 885398.0
3467 168.06824 6869380.0
3468 173.10771 334158.0
3469 173.50755 193551.0
3470 181.07629 2021052.0
3471 182.08163 471666.0
3472 182.08427 7602030.0
3473 183.09206 8147444.0
3474 184.08679 232595.0
3475 185.09505 609372.0
3476 198.10313 499158.0
3477 199.11044 154902.0
3478 200.11862 13352280.0
3479 END IONS
3480
3481 BEGIN IONS
3482 SCANNUMBER=10159
3483 IONMODE=Positive
3484 SPECTRUMTYPE=Centroid
3485 FORMULA=C20H19NO3
3486 INCHIKEY=NHDHVHZZCFYRSB-INIZCTEOSA-N
3487 INCHI=
3488 SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
3489 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3490 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3491 IONIZATION=ESI+
3492 LICENSE=CC BY-NC
3493 COMMENT=
3494 PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}
3495 NUM_PEAKS=21
3496 COMPOUND_NAME=Pyriproxyfen
3497 RETENTION_TIME=7.483148
3498 PRECURSOR_MZ=322.1441
3499 ADDUCT=[M+H]+
3500 COLLISION_ENERGY=
3501 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3502 91.05465 1995486.0
3503 95.04953 2794273.0
3504 96.04461 57722984.0
3505 105.04505 1487815.0
3506 105.0702 2138528.0
3507 115.05464 2166874.0
3508 119.04944 13154060.0
3509 128.06239 2789226.0
3510 129.07021 18069414.0
3511 133.06531 2250340.0
3512 134.07285 5007071.0
3513 141.07028 4802710.0
3514 153.07043 578116.0
3515 155.06065 601649.0
3516 157.06509 3489445.0
3517 170.07298 834102.0
3518 181.06517 682957.0
3519 185.05991 13867037.0
3520 186.06801 602621.0
3521 194.07315 653455.0
3522 199.07576 804230.0
3523 END IONS
3524
3525 BEGIN IONS
3526 SCANNUMBER=5448
3527 IONMODE=Positive
3528 SPECTRUMTYPE=Centroid
3529 FORMULA=C17H19NO2
3530 INCHIKEY=BCTQJXQXJVLSIG-UHFFFAOYSA-N
3531 INCHI=
3532 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3533 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3534 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3535 IONIZATION=ESI+
3536 LICENSE=CC BY-NC
3537 COMMENT=
3538 PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: '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', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}
3539 NUM_PEAKS=8
3540 COMPOUND_NAME=Mepronil
3541 RETENTION_TIME=6.63015
3542 PRECURSOR_MZ=270.1492
3543 ADDUCT=[M+H]+
3544 COLLISION_ENERGY=
3545 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3546 91.05465 4818532.0
3547 107.04936 268915.0
3548 108.0449 232011.0
3549 109.0651 1528311.0
3550 111.04436 177960.0
3551 119.04979 16405699.0
3552 119.0592 353581.0
3553 136.03949 166339.0
3554 END IONS
3555
3556 BEGIN IONS
3557 SCANNUMBER=3190
3558 IONMODE=Positive
3559 SPECTRUMTYPE=Centroid
3560 FORMULA=C18H35NO2
3561 INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
3562 INCHI=
3563 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3564 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3565 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3566 IONIZATION=ESI+
3567 LICENSE=CC BY-NC
3568 COMMENT=
3569 PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}
3570 NUM_PEAKS=4
3571 COMPOUND_NAME=Spiroxamine_2
3572 RETENTION_TIME=4.628222
3573 PRECURSOR_MZ=298.2747
3574 ADDUCT=[M+H]+
3575 COLLISION_ENERGY=
3576 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3577 100.11219 10585697.0
3578 102.09142 415934.0
3579 126.12786 286929.0
3580 144.13857 10367585.0
3581 END IONS
3582
3583 BEGIN IONS
3584 SCANNUMBER=8797
3585 IONMODE=Positive
3586 SPECTRUMTYPE=Centroid
3587 FORMULA=C18H24N3OCl
3588 INCHIKEY=ZZYSLNWGKKDOML-UHFFFAOYSA-N
3589 INCHI=
3590 SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3591 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3592 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3593 IONIZATION=ESI+
3594 LICENSE=CC BY-NC
3595 COMMENT=
3596 PEAK_COMMENTS={90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}
3597 NUM_PEAKS=17
3598 COMPOUND_NAME=Tebufenpyrad
3599 RETENTION_TIME=7.223254
3600 PRECURSOR_MZ=334.1692
3601 ADDUCT=[M+H]+
3602 COLLISION_ENERGY=
3603 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3604 90.01088 682936.0
3605 91.05441 694638.0
3606 105.0702 2926113.0
3607 107.08593 482744.0
3608 117.02172 17275010.0
3609 117.06997 1213127.0
3610 119.0857 4335492.0
3611 130.02946 271510.0
3612 131.08559 179894.0
3613 132.09351 4494128.0
3614 145.05318 15327344.0
3615 145.10149 224176.0
3616 147.11679 8812113.0
3617 171.03239 1499108.0
3618 188.05853 456215.0
3619 200.05861 396435.0
3620 334.16821 933979.0
3621 END IONS
3622
3623 BEGIN IONS
3624 SCANNUMBER=2214
3625 IONMODE=Positive
3626 SPECTRUMTYPE=Centroid
3627 FORMULA=C10H19N5O
3628 INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
3629 INCHI=
3630 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3631 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3632 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3633 IONIZATION=ESI+
3634 LICENSE=CC BY-NC
3635 COMMENT=
3636 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}
3637 NUM_PEAKS=16
3638 COMPOUND_NAME=Terbumeton_1
3639 RETENTION_TIME=3.185351
3640 PRECURSOR_MZ=226.1667
3641 ADDUCT=[M+H]+
3642 COLLISION_ENERGY=
3643 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3644 85.05116 254026.0
3645 85.07622 1248785.0
3646 86.03511 7693232.0
3647 96.05572 2045746.0
3648 97.03974 2776563.0
3649 99.06665 1175450.0
3650 100.05066 9824308.0
3651 110.04619 496522.0
3652 110.0716 223643.0
3653 114.06643 4195590.0
3654 128.08185 3094754.0
3655 138.07761 783556.0
3656 142.07253 19868644.0
3657 168.0881 278497.0
3658 170.10394 12296676.0
3659 184.11964 1858746.0
3660 END IONS
3661
3662 BEGIN IONS
3663 SCANNUMBER=2376
3664 IONMODE=Positive
3665 SPECTRUMTYPE=Centroid
3666 FORMULA=C10H19N5O
3667 INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
3668 INCHI=
3669 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3670 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3671 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3672 IONIZATION=ESI+
3673 LICENSE=CC BY-NC
3674 COMMENT=
3675 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}
3676 NUM_PEAKS=22
3677 COMPOUND_NAME=Terbumeton_2
3678 RETENTION_TIME=3.288845
3679 PRECURSOR_MZ=226.1663
3680 ADDUCT=[M+H]+
3681 COLLISION_ENERGY=
3682 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3683 85.05116 203704.0
3684 85.07622 1795800.0
3685 86.03511 4360152.0
3686 96.05572 3992152.0
3687 97.03974 3296917.0
3688 99.06665 489124.0
3689 100.05066 11922340.0
3690 110.04619 311190.0
3691 110.0716 143123.0
3692 113.0825 152844.0
3693 114.06643 5615716.0
3694 125.0461 170765.0
3695 127.09787 169642.0
3696 128.08185 4145137.0
3697 129.0112 167032.0
3698 138.07761 953215.0
3699 142.07253 8482599.0
3700 153.07755 208846.0
3701 168.0881 343548.0
3702 170.10394 12923365.0
3703 184.11964 137608.0
3704 226.16615 243943.0
3705 END IONS
3706
3707 BEGIN IONS
3708 SCANNUMBER=4753
3709 IONMODE=Positive
3710 SPECTRUMTYPE=Centroid
3711 FORMULA=C14H16N3O2Cl
3712 INCHIKEY=WURBVZBTWMNKQT-ZDUSSCGKSA-N
3713 INCHI=
3714 SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3715 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3716 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3717 IONIZATION=ESI+
3718 LICENSE=CC BY-NC
3719 COMMENT=
3720 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}
3721 NUM_PEAKS=34
3722 COMPOUND_NAME=Triadimefon
3723 RETENTION_TIME=6.495691
3724 PRECURSOR_MZ=294.101
3725 ADDUCT=[M+H]+
3726 COLLISION_ENERGY=
3727 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3728 91.05441 220380.0
3729 93.03366 110759.0
3730 94.04145 226678.0
3731 95.04928 293143.0
3732 98.99973 2161492.0
3733 103.03109 47635.0
3734 105.04505 158971.0
3735 107.04936 77343.0
3736 109.0651 56624.0
3737 110.03504 91263.0
3738 110.99978 78358.0
3739 111.04436 239293.0
3740 113.0154 1133437.0
3741 119.04944 129126.0
3742 119.06059 60561.0
3743 120.05734 170448.0
3744 121.03985 123630.0
3745 125.01533 88037.0
3746 126.99488 4331208.0
3747 127.03099 234800.0
3748 129.01041 2984985.0
3749 133.10155 53571.0
3750 137.01562 52817.0
3751 139.00583 1903109.0
3752 141.0105 4051184.0
3753 146.07265 75724.0
3754 147.08089 154110.0
3755 155.02592 1609516.0
3756 159.02092 270169.0
3757 161.09631 105167.0
3758 173.50877 58953.0
3759 175.07544 124355.0
3760 190.09877 46793.0
3761 197.073 124633.0
3762 END IONS
3763
3764 BEGIN IONS
3765 SCANNUMBER=8085
3766 IONMODE=Positive
3767 SPECTRUMTYPE=Centroid
3768 FORMULA=C20H19N2O4F3
3769 INCHIKEY=ONCZDRURRATYFI-UHFFFAOYSA-N
3770 INCHI=
3771 SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3772 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3773 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3774 IONIZATION=ESI+
3775 LICENSE=CC BY-NC
3776 COMMENT=
3777 PEAK_COMMENTS={89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}
3778 NUM_PEAKS=20
3779 COMPOUND_NAME=Trifloxystrobin
3780 RETENTION_TIME=7.117416
3781 PRECURSOR_MZ=409.1378
3782 ADDUCT=[M+H]+
3783 COLLISION_ENERGY=
3784 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3785 89.03905 311273.0
3786 91.05465 552137.0
3787 105.07049 281496.0
3788 116.05004 3644672.0
3789 117.05774 1059431.0
3790 118.06553 996646.0
3791 119.04944 261371.0
3792 130.06567 752094.0
3793 131.07352 3968814.0
3794 132.04504 549533.0
3795 132.08128 1313192.0
3796 134.06033 476020.0
3797 145.02644 9201794.0
3798 146.06033 1786913.0
3799 147.06844 435652.0
3800 161.0475 625467.0
3801 163.03706 449951.0
3802 173.03255 3885334.0
3803 186.05302 16153518.0
3804 206.08214 362046.0
3805 END IONS
3806
3807 BEGIN IONS
3808 SCANNUMBER=7511
3809 IONMODE=Positive
3810 SPECTRUMTYPE=Centroid
3811 FORMULA=C14H16Cl3NO2
3812 INCHIKEY=SOUGWDPPRBKJEX-AWEZNQCLSA-N
3813 INCHI=
3814 SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3815 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3816 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3817 IONIZATION=ESI+
3818 LICENSE=CC BY-NC
3819 COMMENT=
3820 PEAK_COMMENTS={122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: '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', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}
3821 NUM_PEAKS=7
3822 COMPOUND_NAME=Zoxamide
3823 RETENTION_TIME=7.042906
3824 PRECURSOR_MZ=336.0327
3825 ADDUCT=[M+H]+
3826 COLLISION_ENERGY=
3827 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3828 122.99966 189624.0
3829 158.97681 2350836.0
3830 160.99211 84080.0
3831 176.98717 132424.0
3832 186.97179 7551578.0
3833 186.98138 1310863.0
3834 203.99802 105210.0
3835 END IONS
3836
3837 BEGIN IONS
3838 SCANNUMBER=10658
3839 IONMODE=Positive
3840 SPECTRUMTYPE=Centroid
3841 FORMULA=C15H8NOCl2F
3842 INCHIKEY=WRPIRSINYZBGPK-UHFFFAOYSA-N
3843 INCHI=
3844 SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3845 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3846 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3847 IONIZATION=ESI+
3848 LICENSE=CC BY-NC
3849 COMMENT=
3850 PEAK_COMMENTS={113.04024: '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', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}
3851 NUM_PEAKS=28
3852 COMPOUND_NAME=Quinoxyfen
3853 RETENTION_TIME=7.693292
3854 PRECURSOR_MZ=308.0046
3855 ADDUCT=[M+H]+
3856 COLLISION_ENERGY=
3857 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3858 113.04024 951160.0
3859 123.00003 519051.0
3860 123.03591 2234640.0
3861 133.05254 505534.0
3862 150.01109 1173838.0
3863 162.01112 4388227.0
3864 168.02145 1536952.0
3865 178.01723 957090.0
3866 183.97221 586345.0
3867 184.97952 1042789.0
3868 196.98022 34758736.0
3869 209.06372 991608.0
3870 210.0717 743797.0
3871 212.97452 543051.0
3872 213.98238 16892596.0
3873 217.02182 350576.0
3874 219.02536 368183.0
3875 225.03487 908834.0
3876 237.05934 2476225.0
3877 238.06659 390133.0
3878 244.03317 3467599.0
3879 245.04095 5069296.0
3880 253.02917 653474.0
3881 254.03786 417640.0
3882 272.02798 14312807.0
3883 280.00934 1380984.0
3884 287.99789 1053238.0
3885 308.00415 16622164.0
3886 END IONS
3887
3888 BEGIN IONS
3889 SCANNUMBER=10564
3890 IONMODE=Positive
3891 SPECTRUMTYPE=Centroid
3892 FORMULA=C23H22O6
3893 INCHIKEY=JUVIOZPCNVVQFO-NDXORKPFSA-N
3894 INCHI=
3895 SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3896 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3897 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3898 IONIZATION=ESI+
3899 LICENSE=CC BY-NC
3900 COMMENT=
3901 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}
3902 NUM_PEAKS=118
3903 COMPOUND_NAME=Rotenone
3904 RETENTION_TIME=7.674882
3905 PRECURSOR_MZ=395.1498
3906 ADDUCT=[M+H]+
3907 COLLISION_ENERGY=
3908 INSTRUMENT_TYPE=LC-ESI-Orbitrap
3909 91.05441 20240.0
3910 94.04169 8976.0
3911 95.04953 15733.0
3912 96.05724 5644.0
3913 103.05439 9409.0
3914 105.04505 12948.0
3915 105.0702 18947.0
3916 107.04936 14407.0
3917 108.05726 28276.0
3918 109.0651 27746.0
3919 115.05464 7748.0
3920 118.04178 6690.0
3921 119.04944 11358.0
3922 119.0857 16350.0
3923 121.06523 31422.0
3924 122.03665 11422.0
3925 123.04434 5563.0
3926 124.05232 66924.0
3927 125.05998 10770.0
3928 128.06239 12472.0
3929 129.07021 21798.0
3930 131.04935 9618.0
3931 132.05725 6374.0
3932 133.02864 9569.0
3933 133.06488 59218.0
3934 135.04427 48791.0
3935 135.08092 12734.0
3936 136.05228 31669.0
3937 137.05997 22461.0
3938 139.07579 190263.0
3939 141.07028 6275.0
3940 142.07797 14608.0
3941 143.08594 13615.0
3942 144.05733 5067.0
3943 145.0649 8486.0
3944 147.04451 61525.0
3945 147.08089 94625.0
3946 148.0522 39063.0
3947 149.02341 19610.0
3948 149.06003 21143.0
3949 150.06783 16274.0
3950 151.03905 10391.0
3951 151.07541 203001.0
3952 152.04688 7942.0
3953 152.06248 13044.0
3954 153.05467 9160.0
3955 155.0705 50109.0
3956 155.08604 5247.0
3957 157.06509 11481.0
3958 157.10156 7250.0
3959 159.0446 58047.0
3960 160.05222 12860.0
3961 161.02338 80194.0
3962 161.0601 108267.0
3963 161.09631 10911.0
3964 162.0676 99660.0
3965 163.03929 24087.0
3966 163.07561 12092.0
3967 164.04738 8000.0
3968 165.05518 11042.0
3969 165.06599 31937.0
3970 165.09103 67666.0
3971 167.03391 16070.0
3972 167.07042 68033.0
3973 167.08607 14650.0
3974 169.06497 20549.0
3975 170.07298 47466.0
3976 171.0444 8000.0
3977 171.08104 35499.0
3978 173.06004 17137.0
3979 174.06767 6932.0
3980 175.03938 17059.0
3981 175.07544 21766.0
3982 176.04684 21189.0
3983 177.05479 232262.0
3984 178.05867 5911.0
3985 178.0625 25475.0
3986 179.07047 162479.0
3987 181.04948 12121.0
3988 183.08076 4979.0
3989 185.05991 48654.0
3990 185.09641 26209.0
3991 187.03905 10827.0
3992 188.04747 5292.0
3993 189.05499 13091.0
3994 189.09126 53174.0
3995 191.07039 460509.0
3996 192.07661 134602.0
3997 192.07805 420800.0
3998 193.04977 5384.0
3999 193.0865 52606.0
4000 195.08057 343831.0
4001 197.05963 10859.0
4002 198.06796 244073.0
4003 199.07576 11375.0
4004 201.09085 5454.0
4005 203.07065 271508.0
4006 205.0499 11121.0
4007 211.07547 11767.0
4008 213.05545 8031.0
4009 213.09134 496635.0
4010 219.06538 18652.0
4011 220.07301 15899.0
4012 223.07542 20667.0
4013 226.06303 9493.0
4014 229.08595 8069.0
4015 241.08595 34858.0
4016 309.07611 9652.0
4017 319.09708 7916.0
4018 321.11215 19786.0
4019 331.09756 10399.0
4020 333.11328 6140.0
4021 334.08463 6723.0
4022 335.12769 6532.0
4023 337.1073 11225.0
4024 347.091 7782.0
4025 349.10764 9303.0
4026 377.13797 5836.0
4027 END IONS
4028
4029 BEGIN IONS
4030 SCANNUMBER=2214
4031 IONMODE=Positive
4032 SPECTRUMTYPE=Centroid
4033 FORMULA=C10H19N5O
4034 INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
4035 INCHI=
4036 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
4037 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4038 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4039 IONIZATION=ESI+
4040 LICENSE=CC BY-NC
4041 COMMENT=
4042 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}
4043 NUM_PEAKS=16
4044 COMPOUND_NAME=Secbumeton_1
4045 RETENTION_TIME=3.185351
4046 PRECURSOR_MZ=226.1667
4047 ADDUCT=[M+H]+
4048 COLLISION_ENERGY=
4049 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4050 85.05116 254026.0
4051 85.07622 1248785.0
4052 86.03511 7693232.0
4053 96.05572 2045746.0
4054 97.03974 2776563.0
4055 99.06665 1175450.0
4056 100.05066 9824308.0
4057 110.04619 496522.0
4058 110.0716 223643.0
4059 114.06643 4195590.0
4060 128.08185 3094754.0
4061 138.07761 783556.0
4062 142.07253 19868644.0
4063 168.0881 278497.0
4064 170.10394 12296676.0
4065 184.11964 1858746.0
4066 END IONS
4067
4068 BEGIN IONS
4069 SCANNUMBER=2376
4070 IONMODE=Positive
4071 SPECTRUMTYPE=Centroid
4072 FORMULA=C10H19N5O
4073 INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
4074 INCHI=
4075 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
4076 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4077 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4078 IONIZATION=ESI+
4079 LICENSE=CC BY-NC
4080 COMMENT=
4081 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}
4082 NUM_PEAKS=22
4083 COMPOUND_NAME=Secbumeton_2
4084 RETENTION_TIME=3.288845
4085 PRECURSOR_MZ=226.1663
4086 ADDUCT=[M+H]+
4087 COLLISION_ENERGY=
4088 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4089 85.05116 203704.0
4090 85.07622 1795800.0
4091 86.03511 4360152.0
4092 96.05572 3992152.0
4093 97.03974 3296917.0
4094 99.06665 489124.0
4095 100.05066 11922340.0
4096 110.04619 311190.0
4097 110.0716 143123.0
4098 113.0825 152844.0
4099 114.06643 5615716.0
4100 125.0461 170765.0
4101 127.09787 169642.0
4102 128.08185 4145137.0
4103 129.0112 167032.0
4104 138.07761 953215.0
4105 142.07253 8482599.0
4106 153.07755 208846.0
4107 168.0881 343548.0
4108 170.10394 12923365.0
4109 184.11964 137608.0
4110 226.16615 243943.0
4111 END IONS
4112
4113 BEGIN IONS
4114 SCANNUMBER=3100
4115 IONMODE=Positive
4116 SPECTRUMTYPE=Centroid
4117 FORMULA=C18H35NO2
4118 INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
4119 INCHI=
4120 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
4121 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4122 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4123 IONIZATION=ESI+
4124 LICENSE=CC BY-NC
4125 COMMENT=
4126 PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}
4127 NUM_PEAKS=4
4128 COMPOUND_NAME=Spiroxamine_1
4129 RETENTION_TIME=4.508498
4130 PRECURSOR_MZ=298.2746
4131 ADDUCT=[M+H]+
4132 COLLISION_ENERGY=
4133 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4134 100.11219 3396827.0
4135 102.09142 137060.0
4136 126.12786 85740.0
4137 144.13857 3215019.0
4138 END IONS
4139
4140 BEGIN IONS
4141 SCANNUMBER=6504
4142 IONMODE=Positive
4143 SPECTRUMTYPE=Centroid
4144 FORMULA=C8H6N2OS2
4145 INCHIKEY=UELITFHSCLAHKR-UHFFFAOYSA-N
4146 INCHI=
4147 SMILES=CSC(=O)c1cccc2c1snn2
4148 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4149 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4150 IONIZATION=ESI+
4151 LICENSE=CC BY-NC
4152 COMMENT=
4153 PEAK_COMMENTS={90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}
4154 NUM_PEAKS=19
4155 COMPOUND_NAME=Acibenzolar-S-methyl
4156 RETENTION_TIME=7.209623
4157 PRECURSOR_MZ=210.9997
4158 ADDUCT=[M+H]+
4159 COLLISION_ENERGY=
4160 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4161 90.96726 85952.0
4162 91.05441 657143.0
4163 95.04928 118440.0
4164 96.00319 401311.0
4165 104.02592 176500.0
4166 105.04505 89136.0
4167 106.99528 418903.0
4168 108.00302 780675.0
4169 109.0107 470651.0
4170 111.02646 108320.0
4171 121.01091 958564.0
4172 122.01855 285730.0
4173 134.99037 663158.0
4174 135.99904 120240.0
4175 136.00926 5947453.0
4176 139.97499 2000969.0
4177 152.98305 216362.0
4178 167.97003 464522.0
4179 210.99977 327401.0
4180 END IONS
4181
4182 BEGIN IONS
4183 SCANNUMBER=3267
4184 IONMODE=Positive
4185 SPECTRUMTYPE=Centroid
4186 FORMULA=C13H24N4O3S
4187 INCHIKEY=DSKJPMWIHSOYEA-UHFFFAOYSA-N
4188 INCHI=
4189 SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
4190 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4191 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4192 IONIZATION=ESI+
4193 LICENSE=CC BY-NC
4194 COMMENT=
4195 PEAK_COMMENTS={86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: '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', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}
4196 NUM_PEAKS=55
4197 COMPOUND_NAME=Bupirimate
4198 RETENTION_TIME=6.076324
4199 PRECURSOR_MZ=317.1649
4200 ADDUCT=[M+H]+
4201 COLLISION_ENERGY=
4202 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4203 86.07153 235598.0
4204 93.07003 108137.0
4205 95.06072 255743.0
4206 95.08585 244503.0
4207 96.04461 1438629.0
4208 96.08099 127976.0
4209 97.03999 368735.0
4210 98.06032 1406789.0
4211 107.07314 137145.0
4212 108.01175 7604676.0
4213 109.0761 227922.0
4214 110.06014 169356.0
4215 110.0716 162792.0
4216 110.09671 354193.0
4217 120.081 147452.0
4218 122.07138 411681.0
4219 122.09673 123475.0
4220 123.05569 195728.0
4221 123.09197 115035.0
4222 124.06344 181991.0
4223 136.0872 149699.0
4224 137.05867 120788.0
4225 137.09485 160672.0
4226 138.06628 1098460.0
4227 138.09154 233604.0
4228 138.10286 398553.0
4229 139.07446 1057776.0
4230 139.12334 148466.0
4231 140.10709 5071826.0
4232 148.08701 244501.0
4233 150.10286 2737236.0
4234 151.07442 131788.0
4235 151.11079 210989.0
4236 151.12326 149447.0
4237 152.08211 600122.0
4238 164.08234 442472.0
4239 165.08989 1444691.0
4240 165.10242 2298446.0
4241 166.09755 10809536.0
4242 167.10577 1006139.0
4243 179.12965 335810.0
4244 180.11362 538952.0
4245 180.14995 435438.0
4246 182.12912 1149384.0
4247 191.11787 124435.0
4248 192.14951 246681.0
4249 193.13402 1395706.0
4250 194.12903 1925937.0
4251 208.14435 1874942.0
4252 209.17653 127377.0
4253 210.15997 6891096.0
4254 224.17574 413548.0
4255 237.20732 1204267.0
4256 262.08615 349666.0
4257 272.10626 143082.0
4258 END IONS
4259
4260 BEGIN IONS
4261 SCANNUMBER=5627
4262 IONMODE=Positive
4263 SPECTRUMTYPE=Centroid
4264 FORMULA=C16H23N3OS
4265 INCHIKEY=PRLVTUNWOQKEAI-UHFFFAOYSA-N
4266 INCHI=
4267 SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
4268 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4269 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4270 IONIZATION=ESI+
4271 LICENSE=CC BY-NC
4272 COMMENT=
4273 PEAK_COMMENTS={86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}
4274 NUM_PEAKS=7
4275 COMPOUND_NAME=Buprofezin
4276 RETENTION_TIME=7.028851
4277 PRECURSOR_MZ=306.1638
4278 ADDUCT=[M+H]+
4279 COLLISION_ENERGY=
4280 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4281 86.06017 3955916.0
4282 95.04928 722739.0
4283 102.03746 765607.0
4284 102.99629 1020337.0
4285 106.06516 49438552.0
4286 145.04333 786651.0
4287 208.05412 1036458.0
4288 END IONS
4289
4290 BEGIN IONS
4291 SCANNUMBER=2650
4292 IONMODE=Positive
4293 SPECTRUMTYPE=Centroid
4294 FORMULA=C12H13NO2S
4295 INCHIKEY=GYSSRZJIHXQEHQ-UHFFFAOYSA-N
4296 INCHI=
4297 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1
4298 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4299 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4300 IONIZATION=ESI+
4301 LICENSE=CC BY-NC
4302 COMMENT=
4303 PEAK_COMMENTS={86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}
4304 NUM_PEAKS=21
4305 COMPOUND_NAME=Carboxin
4306 RETENTION_TIME=5.514598
4307 PRECURSOR_MZ=236.0745
4308 ADDUCT=[M+H]+
4309 COLLISION_ENERGY=
4310 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4311 86.99005 83162.0
4312 89.00569 35962.0
4313 92.0498 113299.0
4314 93.0575 2928372.0
4315 94.06519 52720.0
4316 95.04928 67153.0
4317 99.02643 59993.0
4318 104.04956 151593.0
4319 105.04476 45581.0
4320 115.02152 31967.0
4321 120.04463 57401.0
4322 124.02155 960327.0
4323 128.04956 63924.0
4324 132.04463 580531.0
4325 138.03711 35055.0
4326 143.01614 2499380.0
4327 146.06033 163428.0
4328 148.02174 69210.0
4329 162.03714 126130.0
4330 165.02444 140508.0
4331 166.03207 97516.0
4332 END IONS
4333
4334 BEGIN IONS
4335 SCANNUMBER=4128
4336 IONMODE=Positive
4337 SPECTRUMTYPE=Centroid
4338 FORMULA=C17H26NO3ClS
4339 INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
4340 INCHI=
4341 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4342 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4343 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4344 IONIZATION=ESI+
4345 LICENSE=CC BY-NC
4346 COMMENT=
4347 PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}
4348 NUM_PEAKS=93
4349 COMPOUND_NAME=Clethodim_1
4350 RETENTION_TIME=6.687163
4351 PRECURSOR_MZ=360.1401
4352 ADDUCT=[M+H]+
4353 COLLISION_ENERGY=
4354 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4355 89.0422 26517.0
4356 91.05441 49957.0
4357 92.04956 6055.0
4358 93.0575 11783.0
4359 93.07003 33788.0
4360 94.06519 21009.0
4361 95.04928 65958.0
4362 95.0856 11343.0
4363 96.04461 77264.0
4364 98.06032 83926.0
4365 103.05439 27407.0
4366 105.04505 6981.0
4367 105.07019 30263.0
4368 106.06516 86354.0
4369 107.04936 34964.0
4370 107.08563 8621.0
4371 108.0446 28107.0
4372 108.08108 167346.0
4373 109.0651 32723.0
4374 110.06014 31720.0
4375 110.09671 12453.0
4376 111.04435 12775.0
4377 111.06791 6651.0
4378 114.05498 7671.0
4379 114.0916 11353.0
4380 115.0543 6778.0
4381 117.05739 8001.0
4382 117.06997 20495.0
4383 118.06519 20951.0
4384 119.04944 18911.0
4385 119.06059 9053.0
4386 119.0857 23128.0
4387 120.04463 7579.0
4388 120.081 8457.0
4389 121.06487 56724.0
4390 122.06016 65198.0
4391 122.09673 13384.0
4392 123.04433 7289.0
4393 124.03934 5264.0
4394 124.07605 20748.0
4395 127.02138 23658.0
4396 128.06201 5671.0
4397 129.07021 5839.0
4398 131.0731 6698.0
4399 131.08559 5362.0
4400 132.08089 18560.0
4401 133.06488 10377.0
4402 133.10155 8105.0
4403 134.06033 147188.0
4404 134.09659 13221.0
4405 135.08049 8346.0
4406 136.03949 70010.0
4407 136.07568 371565.0
4408 136.11234 9112.0
4409 137.05997 23108.0
4410 138.05496 9422.0
4411 138.09154 20890.0
4412 144.08099 5145.0
4413 145.0649 6292.0
4414 146.06033 26112.0
4415 146.09634 7672.0
4416 147.04402 77322.0
4417 147.08089 12959.0
4418 148.0759 20412.0
4419 149.04733 5916.0
4420 149.06003 102646.0
4421 150.05499 6525.0
4422 150.09151 15556.0
4423 150.12804 6161.0
4424 152.07053 18217.0
4425 158.04488 6800.0
4426 160.07613 16467.0
4427 160.11201 5212.0
4428 161.0601 8950.0
4429 161.09631 9597.0
4430 162.0554 6952.0
4431 162.0914 19731.0
4432 163.06274 15231.0
4433 164.07106 350022.0
4434 164.10716 16374.0
4435 166.08664 512799.0
4436 166.12283 13211.0
4437 167.09418 26398.0
4438 173.50754 5344.0
4439 178.08673 16500.0
4440 178.12309 12987.0
4441 180.08443 5978.0
4442 180.10194 6844.0
4443 190.1227 6425.0
4444 192.10233 16067.0
4445 206.11787 6696.0
4446 212.11047 16431.0
4447 240.10542 8682.0
4448 END IONS
4449
4450 BEGIN IONS
4451 SCANNUMBER=7016
4452 IONMODE=Positive
4453 SPECTRUMTYPE=Centroid
4454 FORMULA=C17H26NO3ClS
4455 INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
4456 INCHI=
4457 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4458 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4459 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4460 IONIZATION=ESI+
4461 LICENSE=CC BY-NC
4462 COMMENT=
4463 PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}
4464 NUM_PEAKS=68
4465 COMPOUND_NAME=Clethodim_2
4466 RETENTION_TIME=7.277172
4467 PRECURSOR_MZ=360.1401
4468 ADDUCT=[M+H]+
4469 COLLISION_ENERGY=
4470 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4471 89.0422 98238.0
4472 91.05464 171745.0
4473 93.05774 38046.0
4474 93.07027 136004.0
4475 94.06543 101832.0
4476 95.04953 227900.0
4477 95.08585 40869.0
4478 96.04461 221541.0
4479 98.06032 529705.0
4480 103.05467 131256.0
4481 105.07019 127685.0
4482 106.06545 53082.0
4483 107.04936 136788.0
4484 107.08593 34588.0
4485 108.0446 65341.0
4486 108.08108 867554.0
4487 109.0651 107578.0
4488 110.06044 125419.0
4489 111.04435 54097.0
4490 111.06822 33474.0
4491 114.0916 70953.0
4492 117.07031 92684.0
4493 118.06553 57896.0
4494 119.04944 77592.0
4495 119.0857 101869.0
4496 120.081 44118.0
4497 121.06523 314215.0
4498 122.06016 283363.0
4499 122.09673 58647.0
4500 124.07605 110151.0
4501 127.02138 108658.0
4502 133.10155 43604.0
4503 134.06033 82368.0
4504 134.09659 80374.0
4505 135.08092 42793.0
4506 136.07613 1946515.0
4507 136.11234 44348.0
4508 137.05997 112159.0
4509 138.05539 37327.0
4510 138.09154 107538.0
4511 146.06033 140672.0
4512 146.09682 35123.0
4513 147.04449 448482.0
4514 147.06795 32058.0
4515 147.08089 54066.0
4516 148.0759 90038.0
4517 149.06003 660024.0
4518 150.09151 33706.0
4519 152.07103 119001.0
4520 161.0601 46725.0
4521 161.09631 40686.0
4522 162.09196 88271.0
4523 163.06331 31458.0
4524 164.07106 2144695.0
4525 164.10716 97593.0
4526 166.08664 3133889.0
4527 166.12283 98337.0
4528 167.09418 133413.0
4529 177.07883 31343.0
4530 178.12309 80524.0
4531 179.09425 38320.0
4532 180.10194 39682.0
4533 190.1227 42958.0
4534 192.10233 115116.0
4535 206.11787 45529.0
4536 208.13387 37258.0
4537 212.11047 103531.0
4538 240.10542 87328.0
4539 END IONS
4540
4541 BEGIN IONS
4542 SCANNUMBER=1358
4543 IONMODE=Positive
4544 SPECTRUMTYPE=Centroid
4545 FORMULA=C6H8N5O2ClS
4546 INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N
4547 INCHI=
4548 SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl
4549 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4550 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4551 IONIZATION=ESI+
4552 LICENSE=CC BY-NC
4553 COMMENT=
4554 PEAK_COMMENTS={113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}
4555 NUM_PEAKS=12
4556 COMPOUND_NAME=Clothianidin
4557 RETENTION_TIME=2.767634
4558 PRECURSOR_MZ=250.0162
4559 ADDUCT=[M+H]+
4560 COLLISION_ENERGY=
4561 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4562 113.01702 68898.0
4563 131.96729 1556136.0
4564 146.97801 24619.0
4565 168.04659 701063.0
4566 169.05435 2394222.0
4567 172.98125 33776.0
4568 174.9729 46060.0
4569 203.01552 30320.0
4570 204.02304 121736.0
4571 206.01546 199604.0
4572 220.01871 34828.0
4573 250.01668 782407.0
4574 END IONS
4575
4576 BEGIN IONS
4577 SCANNUMBER=4651
4578 IONMODE=Positive
4579 SPECTRUMTYPE=Centroid
4580 FORMULA=C13H13N4O2ClS
4581 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
4582 INCHI=
4583 SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
4584 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4585 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4586 IONIZATION=ESI+
4587 LICENSE=CC BY-NC
4588 COMMENT=
4589 PEAK_COMMENTS={108.01175: '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', 216.03249: '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', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}
4590 NUM_PEAKS=14
4591 COMPOUND_NAME=Cyazofamid
4592 RETENTION_TIME=6.824718
4593 PRECURSOR_MZ=325.0526
4594 ADDUCT=[M+H]+
4595 COLLISION_ENERGY=
4596 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4597 108.01175 7160721.0
4598 216.03249 215458.0
4599 217.0407 634975.0
4600 218.0482 106134.0
4601 225.11369 156877.0
4602 226.12143 91884.0
4603 233.06017 429313.0
4604 251.07034 448093.0
4605 251.10664 310661.0
4606 261.09036 1553497.0
4607 279.10236 522333.0
4608 325.052 1817226.0
4609 325.14325 121241.0
4610 325.23611 85648.0
4611 END IONS
4612
4613 BEGIN IONS
4614 SCANNUMBER=2873
4615 IONMODE=Positive
4616 SPECTRUMTYPE=Centroid
4617 FORMULA=C13H9N4OCl2F3S
4618 INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
4619 INCHI=
4620 SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4621 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4622 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4623 IONIZATION=ESI+
4624 LICENSE=CC BY-NC
4625 COMMENT=
4626 PEAK_COMMENTS={212.94865: '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', 227.9595: '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', 240.95441: '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', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}
4627 NUM_PEAKS=11
4628 COMPOUND_NAME=Ethiprole
4629 RETENTION_TIME=5.828761
4630 PRECURSOR_MZ=396.991
4631 ADDUCT=[M+H]+
4632 COLLISION_ENERGY=
4633 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4634 212.94865 522963.0
4635 227.9595 466048.0
4636 240.95441 720208.0
4637 254.9706 13822754.0
4638 263.97287 158454.0
4639 271.93167 238242.0
4640 288.95517 162603.0
4641 288.96835 478467.0
4642 315.97946 548987.0
4643 323.93817 233169.0
4644 350.94952 1933706.0
4645 END IONS
4646
4647 BEGIN IONS
4648 SCANNUMBER=3176
4649 IONMODE=Positive
4650 SPECTRUMTYPE=Centroid
4651 FORMULA=C13H18O5S
4652 INCHIKEY=IRCMYGHHKLLGHV-GFCCVEGCSA-N
4653 INCHI=
4654 SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
4655 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4656 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4657 IONIZATION=ESI+
4658 LICENSE=CC BY-NC
4659 COMMENT=
4660 PEAK_COMMENTS={121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: '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', 161.0601: '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', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}
4661 NUM_PEAKS=10
4662 COMPOUND_NAME=Ethofumesate
4663 RETENTION_TIME=6.01901
4664 PRECURSOR_MZ=287.0957
4665 ADDUCT=[M+H]+
4666 COLLISION_ENERGY=
4667 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4668 121.06523 2086509.0
4669 149.09618 158152.0
4670 161.0601 278315.0
4671 162.0676 51729.0
4672 163.07561 321436.0
4673 179.07047 102226.0
4674 241.05281 803837.0
4675 259.06424 3450423.0
4676 277.07498 105295.0
4677 287.09497 1000737.0
4678 END IONS
4679
4680 BEGIN IONS
4681 SCANNUMBER=4022
4682 IONMODE=Positive
4683 SPECTRUMTYPE=Centroid
4684 FORMULA=C17H17N3OS
4685 INCHIKEY=LMVPQMGRYSRMIW-KRWDZBQOSA-N
4686 INCHI=
4687 SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4688 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4689 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4690 IONIZATION=ESI+
4691 LICENSE=CC BY-NC
4692 COMMENT=
4693 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}
4694 NUM_PEAKS=23
4695 COMPOUND_NAME=Fenamidone
4696 RETENTION_TIME=6.626915
4697 PRECURSOR_MZ=312.1172
4698 ADDUCT=[M+H]+
4699 COLLISION_ENERGY=
4700 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4701 92.0498 32114948.0
4702 103.05439 9639649.0
4703 104.04984 654872.0
4704 118.05279 339058.0
4705 120.081 4707760.0
4706 124.07605 564026.0
4707 133.06364 333596.0
4708 133.07642 2035568.0
4709 134.07159 10042268.0
4710 150.02492 4123380.0
4711 158.07153 1565433.0
4712 161.07108 557286.0
4713 165.04834 2679578.0
4714 170.09679 350930.0
4715 194.09637 1767185.0
4716 195.09152 465030.0
4717 206.08372 504328.0
4718 207.06779 429040.0
4719 211.12321 535099.0
4720 219.09235 850480.0
4721 221.0947 1138537.0
4722 236.11884 5452674.0
4723 237.04855 688489.0
4724 END IONS
4725
4726 BEGIN IONS
4727 SCANNUMBER=3428
4728 IONMODE=Positive
4729 SPECTRUMTYPE=Centroid
4730 FORMULA=C12H4N4OCl2F6S
4731 INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4732 INCHI=
4733 SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4734 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4735 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4736 IONIZATION=ESI+
4737 LICENSE=CC BY-NC
4738 COMMENT=
4739 PEAK_COMMENTS={85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: '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', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}
4740 NUM_PEAKS=44
4741 COMPOUND_NAME=Fipronil
4742 RETENTION_TIME=6.367518
4743 PRECURSOR_MZ=436.9474
4744 ADDUCT=[M+H]+
4745 COLLISION_ENERGY=
4746 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4747 85.96982 4313.0
4748 113.00444 3712.0
4749 113.98832 5133.0
4750 139.99144 7362.0
4751 212.94781 4882.0
4752 221.00912 225249.0
4753 227.95949 26131.0
4754 228.96689 57334.0
4755 229.97443 5477.0
4756 238.95135 20431.0
4757 239.95872 31698.0
4758 240.95441 5173.0
4759 246.00426 38514.0
4760 246.98785 4361.0
4761 249.00337 20177.0
4762 252.98164 49955.0
4763 253.96179 34002.0
4764 254.96948 369569.0
4765 255.97771 5120.0
4766 256.92007 8581.0
4767 257.96988 6310.0
4768 258.00436 15884.0
4769 262.96518 141114.0
4770 263.94986 4319.0
4771 264.95398 10810.0
4772 265.00839 13074.0
4773 266.97012 5374.0
4774 270.00439 13928.0
4775 270.92358 71148.0
4776 277.9621 52537.0
4777 280.97632 110429.0
4778 281.98138 13157.0
4779 284.00772 9139.0
4780 285.01489 32296.0
4781 287.96118 3855.0
4782 289.97687 181252.0
4783 305.97165 38958.0
4784 314.97189 30271.0
4785 315.97946 17897.0
4786 319.98468 18911.0
4787 332.98279 23894.0
4788 341.94772 7327.0
4789 350.94775 6206.0
4790 367.95102 6446.0
4791 END IONS
4792
4793 BEGIN IONS
4794 SCANNUMBER=3663
4795 IONMODE=Positive
4796 SPECTRUMTYPE=Centroid
4797 FORMULA=C14H13N3O2F4S
4798 INCHIKEY=IANUJLZYFUDJIH-UHFFFAOYSA-N
4799 INCHI=
4800 SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4801 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4802 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4803 IONIZATION=ESI+
4804 LICENSE=CC BY-NC
4805 COMMENT=
4806 PEAK_COMMENTS={124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: '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', 152.08713: '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', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}
4807 NUM_PEAKS=5
4808 COMPOUND_NAME=Flufenacet
4809 RETENTION_TIME=6.476889
4810 PRECURSOR_MZ=364.0744
4811 ADDUCT=[M+H]+
4812 COLLISION_ENERGY=
4813 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4814 124.05603 201655.0
4815 152.0509 5487354.0
4816 152.08713 528888.0
4817 194.09782 19271964.0
4818 364.07422 2107439.0
4819 END IONS
4820
4821 BEGIN IONS
4822 SCANNUMBER=7986
4823 IONMODE=Positive
4824 SPECTRUMTYPE=Centroid
4825 FORMULA=C17H21N2O2ClS
4826 INCHIKEY=XGWIJUOSCAQSSV-XHDPSFHLSA-N
4827 INCHI=
4828 SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4829 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4830 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4831 IONIZATION=ESI+
4832 LICENSE=CC BY-NC
4833 COMMENT=
4834 PEAK_COMMENTS={115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: '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', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}
4835 NUM_PEAKS=18
4836 COMPOUND_NAME=Hexythiazox
4837 RETENTION_TIME=7.46046
4838 PRECURSOR_MZ=353.1096
4839 ADDUCT=[M+H]+
4840 COLLISION_ENERGY=
4841 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4842 115.0543 1419536.0
4843 116.06212 1728574.0
4844 117.05739 141175.0
4845 125.01533 77703.0
4846 132.08089 464129.0
4847 133.06488 142255.0
4848 133.08878 1059309.0
4849 140.04968 116606.0
4850 141.05769 118308.0
4851 143.06068 285902.0
4852 151.03107 3098662.0
4853 153.03435 252766.0
4854 159.06828 444319.0
4855 168.05769 6763262.0
4856 176.02615 779438.0
4857 194.03688 1165217.0
4858 210.01369 101590.0
4859 228.02509 203533.0
4860 END IONS
4861
4862 BEGIN IONS
4863 SCANNUMBER=6090
4864 IONMODE=Positive
4865 SPECTRUMTYPE=Centroid
4866 FORMULA=C16H14N2O2S
4867 INCHIKEY=XIGAUIHYSDTJHW-UHFFFAOYSA-N
4868 INCHI=
4869 SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4870 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4871 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4872 IONIZATION=ESI+
4873 LICENSE=CC BY-NC
4874 COMMENT=
4875 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}
4876 NUM_PEAKS=10
4877 COMPOUND_NAME=Mefenacet
4878 RETENTION_TIME=7.143147
4879 PRECURSOR_MZ=299.0857
4880 ADDUCT=[M+H]+
4881 COLLISION_ENERGY=
4882 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4883 91.05441 4904942.0
4884 93.07003 396728.0
4885 95.04928 309109.0
4886 103.05439 240325.0
4887 105.05748 315163.0
4888 118.06553 748880.0
4889 120.081 20302168.0
4890 136.02161 2145909.0
4891 148.0759 2833957.0
4892 152.01669 272045.0
4893 END IONS
4894
4895 BEGIN IONS
4896 SCANNUMBER=1880
4897 IONMODE=Positive
4898 SPECTRUMTYPE=Centroid
4899 FORMULA=C14H13NO7S
4900 INCHIKEY=KPUREKXXPHOJQT-UHFFFAOYSA-N
4901 INCHI=
4902 SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4903 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4904 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4905 IONIZATION=ESI+
4906 LICENSE=CC BY-NC
4907 COMMENT=
4908 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}
4909 NUM_PEAKS=21
4910 COMPOUND_NAME=Mesotrione
4911 RETENTION_TIME=4.438974
4912 PRECURSOR_MZ=340.0492
4913 ADDUCT=[M+H]+
4914 COLLISION_ENERGY=
4915 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4916 92.0498 20384.0
4917 94.02896 22521.0
4918 95.01298 42541.0
4919 104.01339 1414098.0
4920 107.0131 68271.0
4921 108.02079 22960.0
4922 111.04435 27776.0
4923 119.01284 29585.0
4924 122.02398 38301.0
4925 136.03949 15704.0
4926 154.97983 175640.0
4927 166.0137 179306.0
4928 170.00336 47194.0
4929 182.0032 34021.0
4930 214.06305 78325.0
4931 216.00862 81842.0
4932 227.99644 875193.0
4933 260.02258 25724.0
4934 275.03772 37760.0
4935 293.04776 19676.0
4936 294.05606 18376.0
4937 END IONS
4938
4939 BEGIN IONS
4940 SCANNUMBER=2365
4941 IONMODE=Positive
4942 SPECTRUMTYPE=Centroid
4943 FORMULA=C11H21N5OS
4944 INCHIKEY=DDUIUBPJPOKOMV-UHFFFAOYSA-N
4945 INCHI=
4946 SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4947 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4948 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4949 IONIZATION=ESI+
4950 LICENSE=CC BY-NC
4951 COMMENT=
4952 PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}
4953 NUM_PEAKS=15
4954 COMPOUND_NAME=Methoprotryne
4955 RETENTION_TIME=4.953537
4956 PRECURSOR_MZ=272.1545
4957 ADDUCT=[M+H]+
4958 COLLISION_ENERGY=
4959 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4960 91.03273 1224280.0
4961 103.03277 469421.0
4962 108.05575 1098439.0
4963 116.0279 2387399.0
4964 125.0825 7238442.0
4965 150.07768 1073510.0
4966 152.09319 544524.0
4967 156.03424 386143.0
4968 156.05936 523005.0
4969 158.04967 579874.0
4970 170.04977 30639952.0
4971 198.08067 12326767.0
4972 212.09639 2176296.0
4973 230.10741 452827.0
4974 240.1284 1276547.0
4975 END IONS
4976
4977 BEGIN IONS
4978 SCANNUMBER=1932
4979 IONMODE=Positive
4980 SPECTRUMTYPE=Centroid
4981 FORMULA=C8H14N4OS
4982 INCHIKEY=FOXFZRUHNHCZPX-UHFFFAOYSA-N
4983 INCHI=
4984 SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C
4985 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4986 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4987 IONIZATION=ESI+
4988 LICENSE=CC BY-NC
4989 COMMENT=
4990 PEAK_COMMENTS={85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}
4991 NUM_PEAKS=62
4992 COMPOUND_NAME=Metribuzin
4993 RETENTION_TIME=4.458099
4994 PRECURSOR_MZ=215.0965
4995 ADDUCT=[M+H]+
4996 COLLISION_ENERGY=
4997 INSTRUMENT_TYPE=LC-ESI-Orbitrap
4998 85.08886 22454.0
4999 87.00137 169483.0
5000 88.00926 84542.0
5001 89.01718 426359.0
5002 95.06072 92527.0
5003 96.04461 50118.0
5004 97.06514 96987.0
5005 98.05901 20223.0
5006 99.09205 39234.0
5007 104.02791 100681.0
5008 108.06841 101836.0
5009 109.07641 56085.0
5010 110.06014 53533.0
5011 110.08431 26239.0
5012 114.03733 55997.0
5013 114.99636 118244.0
5014 115.0202 36933.0
5015 116.01549 91102.0
5016 117.01186 22228.0
5017 123.05569 75674.0
5018 123.07951 19671.0
5019 124.06344 40346.0
5020 124.08718 18832.0
5021 125.07124 54613.0
5022 125.0825 115086.0
5023 126.10277 28501.0
5024 129.03598 19818.0
5025 130.03105 252134.0
5026 131.0276 22354.0
5027 131.03888 1631897.0
5028 139.03265 27241.0
5029 139.09824 52072.0
5030 140.04034 101100.0
5031 141.03566 33429.0
5032 141.04825 19469.0
5033 143.06389 91872.0
5034 144.03552 36694.0
5035 145.05458 227341.0
5036 147.91982 56049.0
5037 147.93188 52360.0
5038 147.93575 42677.0
5039 147.94106 55028.0
5040 153.07755 94895.0
5041 154.04378 27710.0
5042 155.05132 25496.0
5043 155.06427 49916.0
5044 156.05936 708006.0
5045 157.04344 120558.0
5046 157.05453 30768.0
5047 168.02261 18988.0
5048 170.07477 29338.0
5049 171.05882 968992.0
5050 171.07022 30976.0
5051 171.08282 34546.0
5052 172.07808 172693.0
5053 173.50877 74710.0
5054 182.03879 33707.0
5055 183.04619 29308.0
5056 184.05394 333698.0
5057 186.08231 47791.0
5058 187.10153 1851092.0
5059 215.09644 112225.0
5060 END IONS
5061
5062 BEGIN IONS
5063 SCANNUMBER=2407
5064 IONMODE=Positive
5065 SPECTRUMTYPE=Centroid
5066 FORMULA=C10H19N5S
5067 INCHIKEY=AAEVYOVXGOFMJO-UHFFFAOYSA-N
5068 INCHI=
5069 SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
5070 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5071 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5072 IONIZATION=ESI+
5073 LICENSE=CC BY-NC
5074 COMMENT=
5075 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}
5076 NUM_PEAKS=15
5077 COMPOUND_NAME=Prometryne
5078 RETENTION_TIME=4.990861
5079 PRECURSOR_MZ=242.1439
5080 ADDUCT=[M+H]+
5081 COLLISION_ENERGY=
5082 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5083 85.05116 4457818.0
5084 91.03273 8009682.0
5085 96.05572 6069758.0
5086 102.03746 367626.0
5087 110.04619 4165152.0
5088 110.0716 444450.0
5089 113.0825 1093208.0
5090 116.0279 11189147.0
5091 138.07761 4951850.0
5092 144.05917 3781341.0
5093 158.04646 408855.0
5094 158.04967 34215304.0
5095 173.50693 425480.0
5096 186.08095 16656961.0
5097 200.09659 2036050.0
5098 END IONS
5099
5100 BEGIN IONS
5101 SCANNUMBER=8415
5102 IONMODE=Positive
5103 SPECTRUMTYPE=Centroid
5104 FORMULA=C19H25N2OClS
5105 INCHIKEY=DWFZBUWUXWZWKD-UHFFFAOYSA-N
5106 INCHI=
5107 SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
5108 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5109 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5110 IONIZATION=ESI+
5111 LICENSE=CC BY-NC
5112 COMMENT=
5113 PEAK_COMMENTS={147.11726: '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', 309.0834: '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', 365.14478: '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'}
5114 NUM_PEAKS=3
5115 COMPOUND_NAME=Pyridaben
5116 RETENTION_TIME=7.556859
5117 PRECURSOR_MZ=365.1459
5118 ADDUCT=[M+H]+
5119 COLLISION_ENERGY=
5120 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5121 147.11726 1746679.0
5122 309.0834 39061400.0
5123 365.14478 6893662.0
5124 END IONS
5125
5126 BEGIN IONS
5127 SCANNUMBER=1608
5128 IONMODE=Positive
5129 SPECTRUMTYPE=Centroid
5130 FORMULA=C8H15N5S
5131 INCHIKEY=MGLWZSOBALDPEK-UHFFFAOYSA-N
5132 INCHI=
5133 SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1
5134 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5135 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5136 IONIZATION=ESI+
5137 LICENSE=CC BY-NC
5138 COMMENT=
5139 PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}
5140 NUM_PEAKS=12
5141 COMPOUND_NAME=Simetryn
5142 RETENTION_TIME=3.75983
5143 PRECURSOR_MZ=214.1124
5144 ADDUCT=[M+H]+
5145 COLLISION_ENERGY=
5146 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5147 91.03273 299056.0
5148 96.05597 10435853.0
5149 102.03746 159989.0
5150 113.0825 349517.0
5151 116.0279 6039216.0
5152 124.08718 4340512.0
5153 138.07761 424357.0
5154 144.05917 2698291.0
5155 158.04967 123923.0
5156 166.10905 576911.0
5157 186.08095 411980.0
5158 214.11266 506708.0
5159 END IONS
5160
5161 BEGIN IONS
5162 SCANNUMBER=2110
5163 IONMODE=Positive
5164 SPECTRUMTYPE=Centroid
5165 FORMULA=C11H10N4O3Cl2F2S
5166 INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
5167 INCHI=
5168 SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
5169 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5170 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5171 IONIZATION=ESI+
5172 LICENSE=CC BY-NC
5173 COMMENT=
5174 PEAK_COMMENTS={92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}
5175 NUM_PEAKS=48
5176 COMPOUND_NAME=Sulfentrazone
5177 RETENTION_TIME=4.825635
5178 PRECURSOR_MZ=386.99
5179 ADDUCT=[M+H]+
5180 COLLISION_ENERGY=
5181 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5182 92.03084 36986.0
5183 109.9793 24541.0
5184 111.99506 13105.0
5185 127.99009 18850.0
5186 136.99023 73690.0
5187 139.00583 127950.0
5188 145.95616 142592.0
5189 146.00066 61013.0
5190 146.96414 17631.0
5191 149.04001 58665.0
5192 155.00107 516575.0
5193 157.95639 179021.0
5194 163.96677 638082.0
5195 172.96719 294246.0
5196 173.50693 15383.0
5197 173.95125 25670.0
5198 173.97466 222766.0
5199 175.96661 26415.0
5200 178.01723 464585.0
5201 180.03255 13838.0
5202 182.01176 108423.0
5203 186.98276 774653.0
5204 190.97755 43534.0
5205 198.94617 336099.0
5206 200.96233 30494.0
5207 212.00275 22753.0
5208 213.9933 128858.0
5209 218.9523 26640.0
5210 221.02235 12118.0
5211 222.03113 12834.0
5212 223.03876 132014.0
5213 226.96516 14865.0
5214 232.00861 308335.0
5215 245.96388 122236.0
5216 246.97118 31675.0
5217 256.99966 41655.0
5218 258.00772 138182.0
5219 271.01935 68960.0
5220 272.02798 110904.0
5221 273.035 1123625.0
5222 274.04276 16257.0
5223 279.98544 298347.0
5224 286.99054 64325.0
5225 287.99789 19349.0
5226 289.03033 15241.0
5227 306.99692 72556.0
5228 308.00412 68794.0
5229 336.99271 19232.0
5230 END IONS
5231
5232 BEGIN IONS
5233 SCANNUMBER=2407
5234 IONMODE=Positive
5235 SPECTRUMTYPE=Centroid
5236 FORMULA=C10H19N5S
5237 INCHIKEY=IROINLKCQGIITA-UHFFFAOYSA-N
5238 INCHI=
5239 SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
5240 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5241 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5242 IONIZATION=ESI+
5243 LICENSE=CC BY-NC
5244 COMMENT=
5245 PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}
5246 NUM_PEAKS=15
5247 COMPOUND_NAME=Terbutryn
5248 RETENTION_TIME=4.990861
5249 PRECURSOR_MZ=242.1439
5250 ADDUCT=[M+H]+
5251 COLLISION_ENERGY=
5252 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5253 85.05116 4457818.0
5254 91.03273 8009682.0
5255 96.05572 6069758.0
5256 102.03746 367626.0
5257 110.04619 4165152.0
5258 110.0716 444450.0
5259 113.0825 1093208.0
5260 116.0279 11189147.0
5261 138.07761 4951850.0
5262 144.05917 3781341.0
5263 158.04646 408855.0
5264 158.04967 34215304.0
5265 173.50693 425480.0
5266 186.08095 16656961.0
5267 200.09659 2036050.0
5268 END IONS
5269
5270 BEGIN IONS
5271 SCANNUMBER=1232
5272 IONMODE=Positive
5273 SPECTRUMTYPE=Centroid
5274 FORMULA=C10H7N3S
5275 INCHIKEY=WJCNZQLZVWNLKY-UHFFFAOYSA-N
5276 INCHI=
5277 SMILES=c1scc(n1)c1nc2c([nH]1)cccc2
5278 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5279 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5280 IONIZATION=ESI+
5281 LICENSE=CC BY-NC
5282 COMMENT=
5283 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: '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', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}
5284 NUM_PEAKS=7
5285 COMPOUND_NAME=Thiabendazole
5286 RETENTION_TIME=2.44406
5287 PRECURSOR_MZ=202.0437
5288 ADDUCT=[M+H]+
5289 COLLISION_ENERGY=
5290 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5291 92.0498 482307.0
5292 131.06062 3699935.0
5293 143.06068 408061.0
5294 158.07153 301732.0
5295 170.07179 139529.0
5296 175.03255 9873992.0
5297 202.04396 3731232.0
5298 END IONS
5299
5300 BEGIN IONS
5301 SCANNUMBER=1685
5302 IONMODE=Positive
5303 SPECTRUMTYPE=Centroid
5304 FORMULA=C10H9N4ClS
5305 INCHIKEY=HOKKPVIRMVDYPB-UHFFFAOYSA-N
5306 INCHI=
5307 SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl
5308 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5309 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5310 IONIZATION=ESI+
5311 LICENSE=CC BY-NC
5312 COMMENT=
5313 PEAK_COMMENTS={90.03403: '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', 91.04182: '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', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}
5314 NUM_PEAKS=6
5315 COMPOUND_NAME=Thiacloprid
5316 RETENTION_TIME=4.159843
5317 PRECURSOR_MZ=253.0315
5318 ADDUCT=[M+H]+
5319 COLLISION_ENERGY=
5320 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5321 90.03403 1177314.0
5322 91.04182 256154.0
5323 98.99973 1052050.0
5324 108.0446 146293.0
5325 126.01085 11655971.0
5326 144.02113 633179.0
5327 END IONS
5328
5329 BEGIN IONS
5330 SCANNUMBER=1108
5331 IONMODE=Positive
5332 SPECTRUMTYPE=Centroid
5333 FORMULA=C8H10N5O3ClS
5334 INCHIKEY=NWWZPOKUUAIXIW-UHFFFAOYSA-N
5335 INCHI=
5336 SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
5337 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5338 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5339 IONIZATION=ESI+
5340 LICENSE=CC BY-NC
5341 COMMENT=
5342 PEAK_COMMENTS={131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}
5343 NUM_PEAKS=10
5344 COMPOUND_NAME=Thiamethoxam
5345 RETENTION_TIME=2.35524
5346 PRECURSOR_MZ=292.0273
5347 ADDUCT=[M+H]+
5348 COLLISION_ENERGY=
5349 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5350 131.96729 856494.0
5351 174.9729 61417.0
5352 180.04681 65222.0
5353 181.0547 129376.0
5354 210.05699 499700.0
5355 211.06477 3262623.0
5356 245.02655 33196.0
5357 246.0343 359117.0
5358 248.02554 112237.0
5359 292.02722 584625.0
5360 END IONS
5361
5362 BEGIN IONS
5363 SCANNUMBER=2638
5364 IONMODE=Positive
5365 SPECTRUMTYPE=Centroid
5366 FORMULA=C9H7N3S
5367 INCHIKEY=DQJCHOQLCLEDLL-UHFFFAOYSA-N
5368 INCHI=
5369 SMILES=Cc1cccc2c1n1cnnc1s2
5370 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5371 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5372 IONIZATION=ESI+
5373 LICENSE=CC BY-NC
5374 COMMENT=
5375 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}
5376 NUM_PEAKS=10
5377 COMPOUND_NAME=Tricyclazole
5378 RETENTION_TIME=5.514598
5379 PRECURSOR_MZ=190.0439
5380 ADDUCT=[M+H]+
5381 COLLISION_ENERGY=
5382 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5383 92.0498 1103195.0
5384 109.01101 3220386.0
5385 119.06059 619856.0
5386 127.02138 192273.0
5387 129.04501 178061.0
5388 130.04021 316945.0
5389 136.02161 16492967.0
5390 137.01691 212259.0
5391 163.03258 14491751.0
5392 190.04391 4390148.0
5393 END IONS
5394
5395 BEGIN IONS
5396 SCANNUMBER=2801
5397 IONMODE=Positive
5398 SPECTRUMTYPE=Centroid
5399 FORMULA=C17H12N2OCl2
5400 INCHIKEY=NHOWDZOIZKMVAI-KRWDZBQOSA-N
5401 INCHI=
5402 SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5403 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5404 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5405 IONIZATION=ESI+
5406 LICENSE=CC BY-NC
5407 COMMENT=
5408 PEAK_COMMENTS={129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}
5409 NUM_PEAKS=60
5410 COMPOUND_NAME=Fenarimol
5411 RETENTION_TIME=6.876775
5412 PRECURSOR_MZ=331.0412
5413 ADDUCT=[M+H]+
5414 COLLISION_ENERGY=
5415 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5416 129.01041 62692.0
5417 138.99483 4713270.0
5418 139.00581 348352.0
5419 140.02657 87193.0
5420 149.01559 101793.0
5421 156.06877 160067.0
5422 157.07619 145321.0
5423 160.97346 447898.0
5424 161.97681 363570.0
5425 164.0265 120667.0
5426 165.07053 109460.0
5427 178.07843 118150.0
5428 183.0555 74353.0
5429 184.06332 56066.0
5430 185.07138 63091.0
5431 189.07033 2498508.0
5432 192.02161 92048.0
5433 192.04518 47251.0
5434 199.0313 150848.0
5435 200.03886 96007.0
5436 203.07297 92058.0
5437 204.08092 678200.0
5438 205.06487 253030.0
5439 205.08929 197254.0
5440 206.07339 64967.0
5441 212.03918 81877.0
5442 216.08105 187436.0
5443 217.06558 157687.0
5444 219.0323 135275.0
5445 220.0406 48463.0
5446 223.03162 1274143.0
5447 224.03886 340107.0
5448 225.04663 54849.0
5449 231.0923 53552.0
5450 232.07594 380360.0
5451 232.09967 52199.0
5452 232.99239 244669.0
5453 233.08405 997290.0
5454 235.00783 124586.0
5455 238.04195 729158.0
5456 240.05751 690775.0
5457 241.04176 517674.0
5458 241.06586 115853.0
5459 242.08463 143951.0
5460 243.09258 198185.0
5461 250.04214 378960.0
5462 251.0031 434485.0
5463 251.02657 76166.0
5464 251.05006 585923.0
5465 252.03401 1565574.0
5466 259.00827 2379846.0
5467 259.08661 47950.0
5468 266.03717 318342.0
5469 267.04504 216878.0
5470 267.06848 215642.0
5471 268.05276 3869425.0
5472 276.03445 91579.0
5473 277.0527 143152.0
5474 278.06161 515869.0
5475 279.06857 114232.0
5476 END IONS
5477
5478 BEGIN IONS
5479 SCANNUMBER=3202
5480 IONMODE=Positive
5481 SPECTRUMTYPE=Centroid
5482 FORMULA=C19H17N4Cl
5483 INCHIKEY=RQDJADAKIFFEKQ-IBGZPJMESA-N
5484 INCHI=
5485 SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
5486 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5487 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5488 IONIZATION=ESI+
5489 LICENSE=CC BY-NC
5490 COMMENT=
5491 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: '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', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}
5492 NUM_PEAKS=9
5493 COMPOUND_NAME=Fenbuconazole
5494 RETENTION_TIME=7.045859
5495 PRECURSOR_MZ=337.1223
5496 ADDUCT=[M+H]+
5497 COLLISION_ENERGY=
5498 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5499 89.03882 491858.0
5500 91.05441 1708709.0
5501 103.05439 763259.0
5502 125.01532 31583906.0
5503 128.062 614101.0
5504 129.07021 1018109.0
5505 139.0309 716816.0
5506 155.06064 335216.0
5507 163.0309 736285.0
5508 END IONS
5509
5510 BEGIN IONS
5511 SCANNUMBER=3422
5512 IONMODE=Positive
5513 SPECTRUMTYPE=Centroid
5514 FORMULA=C16H8N5OCl2F
5515 INCHIKEY=IJJVMEJXYNJXOJ-UHFFFAOYSA-N
5516 INCHI=
5517 SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
5518 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5519 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5520 IONIZATION=ESI+
5521 LICENSE=CC BY-NC
5522 COMMENT=
5523 PEAK_COMMENTS={108.02471: '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', 123.99523: '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', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}
5524 NUM_PEAKS=22
5525 COMPOUND_NAME=Fluquinconazole
5526 RETENTION_TIME=7.093534
5527 PRECURSOR_MZ=376.0173
5528 ADDUCT=[M+H]+
5529 COLLISION_ENERGY=
5530 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5531 108.02471 848273.0
5532 123.99523 983397.0
5533 126.03514 85852.0
5534 158.97679 294325.0
5535 163.03033 1264696.0
5536 181.04097 120423.0
5537 195.05714 105799.0
5538 243.01224 134077.0
5539 244.01985 783328.0
5540 251.97818 94741.0
5541 272.01474 3792436.0
5542 278.98978 1325774.0
5543 279.97287 100928.0
5544 287.02576 171499.0
5545 306.98392 7738432.0
5546 313.02911 148350.0
5547 314.03632 96754.0
5548 324.99539 291864.0
5549 331.97888 91552.0
5550 339.01056 449848.0
5551 349.00613 731296.0
5552 349.98984 271485.0
5553 END IONS
5554
5555 BEGIN IONS
5556 SCANNUMBER=1408
5557 IONMODE=Positive
5558 SPECTRUMTYPE=Centroid
5559 FORMULA=C16H13N3OF2
5560 INCHIKEY=JWUCHKBSVLQQCO-INIZCTEOSA-N
5561 INCHI=
5562 SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
5563 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5564 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5565 IONIZATION=ESI+
5566 LICENSE=CC BY-NC
5567 COMMENT=
5568 PEAK_COMMENTS={109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}
5569 NUM_PEAKS=11
5570 COMPOUND_NAME=Flutriafol
5571 RETENTION_TIME=5.240544
5572 PRECURSOR_MZ=302.1111
5573 ADDUCT=[M+H]+
5574 COLLISION_ENERGY=
5575 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5576 109.04492 5549990.0
5577 113.03991 603136.0
5578 123.02199 197823.0
5579 123.02419 14667272.0
5580 123.03517 2231147.0
5581 137.03973 187845.0
5582 165.06996 216662.0
5583 194.05283 196543.0
5584 195.06081 577107.0
5585 214.05884 311976.0
5586 215.0668 353163.0
5587 END IONS
5588
5589 BEGIN IONS
5590 SCANNUMBER=1202
5591 IONMODE=Positive
5592 SPECTRUMTYPE=Centroid
5593 FORMULA=C11H8N2O
5594 INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N
5595 INCHI=
5596 SMILES=c1coc(c1)c1nc2c([nH]1)cccc2
5597 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5598 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5599 IONIZATION=ESI+
5600 LICENSE=CC BY-NC
5601 COMMENT=
5602 PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: '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', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}
5603 NUM_PEAKS=15
5604 COMPOUND_NAME=Fuberidazole
5605 RETENTION_TIME=2.456748
5606 PRECURSOR_MZ=185.0715
5607 ADDUCT=[M+H]+
5608 COLLISION_ENERGY=
5609 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5610 92.0498 2714348.0
5611 103.05439 924742.0
5612 118.05279 1356359.0
5613 119.06059 1561269.0
5614 128.04956 416024.0
5615 129.04501 934098.0
5616 129.05762 1711080.0
5617 130.06528 5627980.0
5618 131.06062 2006719.0
5619 142.05298 1703655.0
5620 143.06068 769483.0
5621 155.06064 2222038.0
5622 156.06877 35950644.0
5623 157.07619 39653584.0
5624 185.0714 6790632.0
5625 END IONS
5626
5627 BEGIN IONS
5628 SCANNUMBER=1619
5629 IONMODE=Positive
5630 SPECTRUMTYPE=Centroid
5631 FORMULA=C15H18N3OCl
5632 INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
5633 INCHI=
5634 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5635 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5636 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5637 IONIZATION=ESI+
5638 LICENSE=CC BY-NC
5639 COMMENT=
5640 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: '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', 138.99483: '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', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}
5641 NUM_PEAKS=4
5642 COMPOUND_NAME=Cyproconazole_1
5643 RETENTION_TIME=6.138374
5644 PRECURSOR_MZ=292.122
5645 ADDUCT=[M+H]+
5646 COLLISION_ENERGY=
5647 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5648 89.03882 111896.0
5649 125.01532 6537308.0
5650 138.99483 329090.0
5651 139.00581 166501.0
5652 END IONS
5653
5654 BEGIN IONS
5655 SCANNUMBER=1786
5656 IONMODE=Positive
5657 SPECTRUMTYPE=Centroid
5658 FORMULA=C15H18N3OCl
5659 INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
5660 INCHI=
5661 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5662 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5663 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5664 IONIZATION=ESI+
5665 LICENSE=CC BY-NC
5666 COMMENT=
5667 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: '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', 138.99483: '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', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}
5668 NUM_PEAKS=4
5669 COMPOUND_NAME=Cyproconazole_2
5670 RETENTION_TIME=6.36811
5671 PRECURSOR_MZ=292.1225
5672 ADDUCT=[M+H]+
5673 COLLISION_ENERGY=
5674 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5675 89.03882 144933.0
5676 125.01532 8553550.0
5677 138.99483 403028.0
5678 139.00581 198856.0
5679 END IONS
5680
5681 BEGIN IONS
5682 SCANNUMBER=2657
5683 IONMODE=Positive
5684 SPECTRUMTYPE=Centroid
5685 FORMULA=C15H19N3OCl2
5686 INCHIKEY=URDNHJIVMYZFRT-UHFFFAOYSA-N
5687 INCHI=
5688 SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
5689 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5690 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5691 IONIZATION=ESI+
5692 LICENSE=CC BY-NC
5693 COMMENT=
5694 PEAK_COMMENTS={122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: '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', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}
5695 NUM_PEAKS=11
5696 COMPOUND_NAME=Diclobutrazol
5697 RETENTION_TIME=6.830443
5698 PRECURSOR_MZ=328.0983
5699 ADDUCT=[M+H]+
5700 COLLISION_ENERGY=
5701 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5702 122.99965 485826.0
5703 125.01532 529574.0
5704 137.01562 496542.0
5705 158.97626 45675696.0
5706 164.03891 599051.0
5707 172.9556 1689517.0
5708 172.99223 1044544.0
5709 174.97104 486149.0
5710 186.97108 498843.0
5711 190.96622 746907.0
5712 199.00793 579087.0
5713 END IONS
5714
5715 BEGIN IONS
5716 SCANNUMBER=4342
5717 IONMODE=Positive
5718 SPECTRUMTYPE=Centroid
5719 FORMULA=C19H17N3O3Cl2
5720 INCHIKEY=BQYJATMQXGBDHF-UHFFFAOYSA-N
5721 INCHI=
5722 SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
5723 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5724 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5725 IONIZATION=ESI+
5726 LICENSE=CC BY-NC
5727 COMMENT=
5728 PEAK_COMMENTS={129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}
5729 NUM_PEAKS=13
5730 COMPOUND_NAME=Difenoconazole
5731 RETENTION_TIME=7.351549
5732 PRECURSOR_MZ=406.0727
5733 ADDUCT=[M+H]+
5734 COLLISION_ENERGY=
5735 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5736 129.07021 341601.0
5737 139.00626 338485.0
5738 141.01048 334473.0
5739 152.06247 924840.0
5740 153.07042 500230.0
5741 181.06517 598188.0
5742 187.03149 1315167.0
5743 188.03915 3752594.0
5744 215.02702 454036.0
5745 216.03418 363614.0
5746 223.00838 2665156.0
5747 251.0031 32513990.0
5748 264.98291 3756956.0
5749 END IONS
5750
5751 BEGIN IONS
5752 SCANNUMBER=3119
5753 IONMODE=Positive
5754 SPECTRUMTYPE=Centroid
5755 FORMULA=C15H17N3OCl2
5756 INCHIKEY=FBOUIAKEJMZPQG-CQSZACIVSA-N
5757 INCHI=
5758 SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
5759 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5760 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5761 IONIZATION=ESI+
5762 LICENSE=CC BY-NC
5763 COMMENT=
5764 PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: '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', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}
5765 NUM_PEAKS=52
5766 COMPOUND_NAME=Diniconazole
5767 RETENTION_TIME=6.999194
5768 PRECURSOR_MZ=326.0832
5769 ADDUCT=[M+H]+
5770 COLLISION_ENERGY=
5771 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5772 87.0807 115189.0
5773 110.0716 52760.0
5774 123.00002 65949.0
5775 136.00755 116731.0
5776 137.01562 125799.0
5777 141.07028 87788.0
5778 143.08594 53581.0
5779 145.0649 52799.0
5780 148.08749 54447.0
5781 150.02344 61653.0
5782 153.07042 57255.0
5783 154.07816 75541.0
5784 158.97679 4013011.0
5785 162.0233 223821.0
5786 164.03891 43958.0
5787 165.01022 141964.0
5788 166.0183 79777.0
5789 169.10155 324107.0
5790 170.97658 348553.0
5791 172.95621 929271.0
5792 172.96719 160833.0
5793 172.99223 196389.0
5794 175.0313 83110.0
5795 176.03931 389366.0
5796 179.02609 125863.0
5797 180.03384 98155.0
5798 182.07175 55824.0
5799 182.97643 126111.0
5800 184.99236 46623.0
5801 185.98766 43685.0
5802 189.0215 81465.0
5803 189.04662 463062.0
5804 190.02985 105876.0
5805 191.02502 124599.0
5806 193.04185 237565.0
5807 196.99208 133380.0
5808 203.03725 47288.0
5809 203.06287 40626.0
5810 204.07076 337511.0
5811 205.01678 42726.0
5812 207.0574 131489.0
5813 209.9998 62865.0
5814 216.03247 187324.0
5815 217.0407 287524.0
5816 224.01547 69804.0
5817 230.04839 54464.0
5818 234.04297 67828.0
5819 240.0096 86885.0
5820 252.00932 126391.0
5821 264.0097 43206.0
5822 270.01987 48934.0
5823 278.02554 102202.0
5824 END IONS
5825
5826 BEGIN IONS
5827 SCANNUMBER=3124
5828 IONMODE=Positive
5829 SPECTRUMTYPE=Centroid
5830 FORMULA=C17H13N3OClF
5831 INCHIKEY=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5832 INCHI=
5833 SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5834 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5835 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5836 IONIZATION=ESI+
5837 LICENSE=CC BY-NC
5838 COMMENT=
5839 PEAK_COMMENTS={91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}
5840 NUM_PEAKS=12
5841 COMPOUND_NAME=Epoxiconazole
5842 RETENTION_TIME=6.999194
5843 PRECURSOR_MZ=330.0806
5844 ADDUCT=[M+H]+
5845 COLLISION_ENERGY=
5846 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5847 91.05464 783917.0
5848 101.03878 454726.0
5849 113.01572 623551.0
5850 113.04023 604178.0
5851 119.04978 1591248.0
5852 121.04307 362239.0
5853 121.04521 27069946.0
5854 123.02455 5942544.0
5855 123.03517 2030362.0
5856 129.04501 7068444.0
5857 138.99483 468356.0
5858 141.01048 1219612.0
5859 END IONS
5860
5861 BEGIN IONS
5862 SCANNUMBER=2581
5863 IONMODE=Positive
5864 SPECTRUMTYPE=Centroid
5865 FORMULA=C14H15N3O2Cl2
5866 INCHIKEY=DWRKFAJEBUWTQM-UHFFFAOYSA-N
5867 INCHI=
5868 SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5869 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5870 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5871 IONIZATION=ESI+
5872 LICENSE=CC BY-NC
5873 COMMENT=
5874 PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: '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', 172.9556: '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', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}
5875 NUM_PEAKS=10
5876 COMPOUND_NAME=Etaconazole
5877 RETENTION_TIME=6.802904
5878 PRECURSOR_MZ=328.0626
5879 ADDUCT=[M+H]+
5880 COLLISION_ENERGY=
5881 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5882 122.99965 480348.0
5883 125.01532 599928.0
5884 137.01562 455760.0
5885 158.97626 39434140.0
5886 164.03891 610435.0
5887 172.9556 1469728.0
5888 172.99223 970218.0
5889 174.97166 597883.0
5890 190.96622 527039.0
5891 199.00793 567443.0
5892 END IONS
5893
5894 BEGIN IONS
5895 SCANNUMBER=1043
5896 IONMODE=Positive
5897 SPECTRUMTYPE=Centroid
5898 FORMULA=C11H19N3O
5899 INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N
5900 INCHI=
5901 SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C
5902 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5903 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5904 IONIZATION=ESI+
5905 LICENSE=CC BY-NC
5906 COMMENT=
5907 PEAK_COMMENTS={93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}
5908 NUM_PEAKS=32
5909 COMPOUND_NAME=Ethirimol
5910 RETENTION_TIME=2.246086
5911 PRECURSOR_MZ=210.1608
5912 ADDUCT=[M+H]+
5913 COLLISION_ENERGY=
5914 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5915 93.07027 325229.0
5916 95.06072 869968.0
5917 95.08585 891568.0
5918 96.0446 781962.0
5919 97.03999 1008744.0
5920 98.06031 16588468.0
5921 105.07019 215544.0
5922 107.07314 1858556.0
5923 109.0761 345145.0
5924 110.06044 242964.0
5925 110.0716 341679.0
5926 110.09671 170712.0
5927 111.07922 353713.0
5928 112.11221 261603.0
5929 114.06642 269861.0
5930 120.081 391118.0
5931 122.07138 761007.0
5932 122.08405 230087.0
5933 122.09672 693029.0
5934 123.05569 456004.0
5935 124.06344 347297.0
5936 138.06627 3057256.0
5937 139.07446 2046408.0
5938 140.10709 14705233.0
5939 150.10286 1256237.0
5940 152.08211 570565.0
5941 165.10242 2897067.0
5942 166.09755 407251.0
5943 167.10577 1091732.0
5944 182.12912 2661313.0
5945 193.13402 1554662.0
5946 210.15997 2414378.0
5947 END IONS
5948
5949 BEGIN IONS
5950 SCANNUMBER=2543
5951 IONMODE=Positive
5952 SPECTRUMTYPE=Centroid
5953 FORMULA=C14H17N3OCl2
5954 INCHIKEY=STMIIPIFODONDC-AWEZNQCLSA-N
5955 INCHI=
5956 SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5957 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5958 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5959 IONIZATION=ESI+
5960 LICENSE=CC BY-NC
5961 COMMENT=
5962 PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}
5963 NUM_PEAKS=16
5964 COMPOUND_NAME=Hexaconazole
5965 RETENTION_TIME=6.793731
5966 PRECURSOR_MZ=314.0833
5967 ADDUCT=[M+H]+
5968 COLLISION_ENERGY=
5969 INSTRUMENT_TYPE=LC-ESI-Orbitrap
5970 115.05463 149487.0
5971 123.00002 104704.0
5972 125.0157 1580755.0
5973 129.01041 156034.0
5974 136.00755 162737.0
5975 139.00626 458884.0
5976 146.97656 554008.0
5977 149.01559 424582.0
5978 150.02344 1003022.0
5979 153.01047 351412.0
5980 158.97679 7629371.0
5981 170.97658 545468.0
5982 172.99223 112377.0
5983 174.97166 740773.0
5984 184.99236 690533.0
5985 188.98734 151249.0
5986 END IONS
5987
5988 BEGIN IONS
5989 SCANNUMBER=3476
5990 IONMODE=Positive
5991 SPECTRUMTYPE=Centroid
5992 FORMULA=C18H24N3OCl
5993 INCHIKEY=QTYCMDBMOLSEAM-UHFFFAOYSA-N
5994 INCHI=
5995 SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5996 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5997 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5998 IONIZATION=ESI+
5999 LICENSE=CC BY-NC
6000 COMMENT=
6001 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: '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', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}
6002 NUM_PEAKS=18
6003 COMPOUND_NAME=Ipconazole
6004 RETENTION_TIME=7.112235
6005 PRECURSOR_MZ=334.1694
6006 ADDUCT=[M+H]+
6007 COLLISION_ENERGY=
6008 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6009 89.03882 79221.0
6010 95.08585 152078.0
6011 109.10148 351087.0
6012 115.05463 110112.0
6013 116.06245 125067.0
6014 125.01532 7756546.0
6015 128.06239 168573.0
6016 130.078 83461.0
6017 139.03134 219182.0
6018 142.07797 176298.0
6019 149.01559 120448.0
6020 151.03107 544953.0
6021 155.06064 99629.0
6022 156.09335 164234.0
6023 163.0309 672001.0
6024 165.04663 173374.0
6025 177.04655 269267.0
6026 191.06258 291856.0
6027 END IONS
6028
6029 BEGIN IONS
6030 SCANNUMBER=3161
6031 IONMODE=Positive
6032 SPECTRUMTYPE=Centroid
6033 FORMULA=C17H22N3OCl
6034 INCHIKEY=XWPZUHJBOLQNMN-UHFFFAOYSA-N
6035 INCHI=
6036 SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
6037 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6038 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6039 IONIZATION=ESI+
6040 LICENSE=CC BY-NC
6041 COMMENT=
6042 PEAK_COMMENTS={95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: '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', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}
6043 NUM_PEAKS=13
6044 COMPOUND_NAME=Metconazole
6045 RETENTION_TIME=7.017605
6046 PRECURSOR_MZ=320.1538
6047 ADDUCT=[M+H]+
6048 COLLISION_ENERGY=
6049 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6050 95.08585 468079.0
6051 107.08563 155599.0
6052 125.01532 7873925.0
6053 128.06239 109318.0
6054 139.0309 414801.0
6055 141.07028 83342.0
6056 142.07797 413140.0
6057 151.03107 437268.0
6058 156.09335 90865.0
6059 163.0309 398692.0
6060 165.04663 82686.0
6061 177.04655 645875.0
6062 191.06258 194319.0
6063 END IONS
6064
6065 BEGIN IONS
6066 SCANNUMBER=1883
6067 IONMODE=Positive
6068 SPECTRUMTYPE=Centroid
6069 FORMULA=C17H12N2OClF
6070 INCHIKEY=SAPGTCDSBGMXCD-KRWDZBQOSA-N
6071 INCHI=
6072 SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
6073 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6074 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6075 IONIZATION=ESI+
6076 LICENSE=CC BY-NC
6077 COMMENT=
6078 PEAK_COMMENTS={113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: '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', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}
6079 NUM_PEAKS=59
6080 COMPOUND_NAME=Nuarimol
6081 RETENTION_TIME=6.452959
6082 PRECURSOR_MZ=315.0705
6083 ADDUCT=[M+H]+
6084 COLLISION_ENERGY=
6085 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6086 113.03991 15277.0
6087 123.02419 689099.0
6088 123.03554 68936.0
6089 128.04956 14564.0
6090 129.01041 14843.0
6091 133.0451 22041.0
6092 138.99483 1332636.0
6093 139.00581 94456.0
6094 140.02657 19300.0
6095 146.06032 14189.0
6096 148.05606 39683.0
6097 149.01559 14981.0
6098 155.06064 19858.0
6099 156.06824 55221.0
6100 157.07619 36997.0
6101 164.0265 18608.0
6102 175.06673 21221.0
6103 176.05058 19072.0
6104 177.06996 49682.0
6105 183.0555 30209.0
6106 183.06081 88118.0
6107 184.06332 19768.0
6108 184.06868 59202.0
6109 196.06854 97299.0
6110 197.07671 61139.0
6111 203.0621 35166.0
6112 204.06998 19803.0
6113 204.08092 49291.0
6114 205.06487 29754.0
6115 207.06059 882384.0
6116 208.0686 634275.0
6117 209.07669 25592.0
6118 217.0218 165488.0
6119 219.03754 41019.0
6120 222.07198 384808.0
6121 223.03162 30017.0
6122 223.0799 43854.0
6123 224.08748 416242.0
6124 225.07111 247098.0
6125 225.09467 22048.0
6126 231.03761 14704.0
6127 232.07594 99246.0
6128 234.07179 197210.0
6129 235.032 192527.0
6130 235.05521 28642.0
6131 235.07939 264307.0
6132 236.06332 486776.0
6133 242.08463 14147.0
6134 243.03766 1030291.0
6135 250.06654 105369.0
6136 251.07462 143926.0
6137 251.0981 73184.0
6138 252.08234 1413294.0
6139 260.06421 35847.0
6140 261.08243 111553.0
6141 262.0907 121243.0
6142 263.09796 32958.0
6143 269.04013 16405.0
6144 270.04846 16960.0
6145 END IONS
6146
6147 BEGIN IONS
6148 SCANNUMBER=1764
6149 IONMODE=Positive
6150 SPECTRUMTYPE=Centroid
6151 FORMULA=C15H20N3OCl
6152 INCHIKEY=RMOGWMIKYWRTKW-UONOGXRCSA-N
6153 INCHI=
6154 SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
6155 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6156 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6157 IONIZATION=ESI+
6158 LICENSE=CC BY-NC
6159 COMMENT=
6160 PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: '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', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}
6161 NUM_PEAKS=22
6162 COMPOUND_NAME=Paclobutrazol
6163 RETENTION_TIME=6.358851
6164 PRECURSOR_MZ=294.1362
6165 ADDUCT=[M+H]+
6166 COLLISION_ENERGY=
6167 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6168 87.0807 394679.0
6169 89.03882 144548.0
6170 91.05441 100589.0
6171 95.04928 72012.0
6172 102.04659 60868.0
6173 103.05439 512214.0
6174 113.0154 191248.0
6175 115.0543 61507.0
6176 116.06211 61856.0
6177 125.01532 6037114.0
6178 126.01882 85997.0
6179 127.01254 4019573.0
6180 129.07021 226797.0
6181 130.078 602958.0
6182 137.01562 331896.0
6183 139.0309 780894.0
6184 140.99162 137268.0
6185 141.00285 65567.0
6186 141.01048 108664.0
6187 151.03107 202825.0
6188 165.04663 986782.0
6189 173.50876 86407.0
6190 END IONS
6191
6192 BEGIN IONS
6193 SCANNUMBER=2459
6194 IONMODE=Positive
6195 SPECTRUMTYPE=Centroid
6196 FORMULA=C13H15N3Cl2
6197 INCHIKEY=WKBPZYKAUNRMKP-JTQLQIEISA-N
6198 INCHI=
6199 SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
6200 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6201 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6202 IONIZATION=ESI+
6203 LICENSE=CC BY-NC
6204 COMMENT=
6205 PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: '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', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}
6206 NUM_PEAKS=5
6207 COMPOUND_NAME=Penconazole
6208 RETENTION_TIME=6.747501
6209 PRECURSOR_MZ=284.0724
6210 ADDUCT=[M+H]+
6211 COLLISION_ENERGY=
6212 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6213 102.04659 746383.0
6214 122.99965 1405085.0
6215 137.01562 2859486.0
6216 158.97626 62049868.0
6217 172.99223 3885430.0
6218 END IONS
6219
6220 BEGIN IONS
6221 SCANNUMBER=3131
6222 IONMODE=Positive
6223 SPECTRUMTYPE=Centroid
6224 FORMULA=C15H17N3O2Cl2
6225 INCHIKEY=STJLVHWMYQXCPB-UHFFFAOYSA-N
6226 INCHI=
6227 SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
6228 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6229 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6230 IONIZATION=ESI+
6231 LICENSE=CC BY-NC
6232 COMMENT=
6233 PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: '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', 172.9556: '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', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}
6234 NUM_PEAKS=5
6235 COMPOUND_NAME=Propiconazole
6236 RETENTION_TIME=6.999194
6237 PRECURSOR_MZ=342.0777
6238 ADDUCT=[M+H]+
6239 COLLISION_ENERGY=
6240 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6241 122.99965 303053.0
6242 158.97626 24240670.0
6243 172.9556 1323126.0
6244 186.97108 391981.0
6245 190.96622 431621.0
6246 END IONS
6247
6248 BEGIN IONS
6249 SCANNUMBER=2993
6250 IONMODE=Positive
6251 SPECTRUMTYPE=Centroid
6252 FORMULA=C16H22N3OCl
6253 INCHIKEY=PXMNMQRDXWABCY-INIZCTEOSA-N
6254 INCHI=
6255 SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
6256 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6257 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6258 IONIZATION=ESI+
6259 LICENSE=CC BY-NC
6260 COMMENT=
6261 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: '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', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}
6262 NUM_PEAKS=15
6263 COMPOUND_NAME=Tebuconazole
6264 RETENTION_TIME=6.933391
6265 PRECURSOR_MZ=308.1532
6266 ADDUCT=[M+H]+
6267 COLLISION_ENERGY=
6268 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6269 89.03882 78455.0
6270 103.05439 150981.0
6271 115.0543 806550.0
6272 116.06211 1104744.0
6273 125.01532 7312966.0
6274 129.07021 192428.0
6275 130.078 394675.0
6276 133.06488 89665.0
6277 137.01562 81241.0
6278 139.0309 552019.0
6279 143.06068 143813.0
6280 144.09352 109186.0
6281 151.03107 2225088.0
6282 165.04663 474739.0
6283 179.0621 93619.0
6284 END IONS
6285
6286 BEGIN IONS
6287 SCANNUMBER=1845
6288 IONMODE=Positive
6289 SPECTRUMTYPE=Centroid
6290 FORMULA=C13H11N3OCl2F4
6291 INCHIKEY=LQDARGUHUSPFNL-QMMMGPOBSA-N
6292 INCHI=
6293 SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
6294 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6295 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6296 IONIZATION=ESI+
6297 LICENSE=CC BY-NC
6298 COMMENT=
6299 PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}
6300 NUM_PEAKS=6
6301 COMPOUND_NAME=Tetraconazole
6302 RETENTION_TIME=6.434036
6303 PRECURSOR_MZ=372.0302
6304 ADDUCT=[M+H]+
6305 COLLISION_ENERGY=
6306 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6307 115.05463 210733.0
6308 149.01559 493803.0
6309 150.02344 1143618.0
6310 158.97679 15780315.0
6311 176.96693 301907.0
6312 184.99236 249943.0
6313 END IONS
6314
6315 BEGIN IONS
6316 SCANNUMBER=2640
6317 IONMODE=Positive
6318 SPECTRUMTYPE=Centroid
6319 FORMULA=C15H15N3OClF3
6320 INCHIKEY=HSMVPDGQOIQYSR-UHFFFAOYSA-N
6321 INCHI=
6322 SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
6323 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6324 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6325 IONIZATION=ESI+
6326 LICENSE=CC BY-NC
6327 COMMENT=
6328 PEAK_COMMENTS={278.05542: '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', 346.09351: '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'}
6329 NUM_PEAKS=2
6330 COMPOUND_NAME=Triflumizole
6331 RETENTION_TIME=6.821252
6332 PRECURSOR_MZ=346.094
6333 ADDUCT=[M+H]+
6334 COLLISION_ENERGY=
6335 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6336 278.05542 29552484.0
6337 346.09351 955540.0
6338 END IONS
6339
6340 BEGIN IONS
6341 SCANNUMBER=2549
6342 IONMODE=Positive
6343 SPECTRUMTYPE=Centroid
6344 FORMULA=C17H20N3OCl
6345 INCHIKEY=PPDBOQMNKNNODG-QGZVFWFLSA-N
6346 INCHI=
6347 SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
6348 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6349 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6350 IONIZATION=ESI+
6351 LICENSE=CC BY-NC
6352 COMMENT=
6353 PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}
6354 NUM_PEAKS=59
6355 COMPOUND_NAME=Triticonazole
6356 RETENTION_TIME=6.793731
6357 PRECURSOR_MZ=318.1369
6358 ADDUCT=[M+H]+
6359 COLLISION_ENERGY=
6360 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6361 89.03882 57349.0
6362 91.05464 43853.0
6363 95.04953 68354.0
6364 95.08585 78735.0
6365 105.04505 52373.0
6366 105.07019 44975.0
6367 109.06509 75668.0
6368 109.10148 51915.0
6369 113.01572 53023.0
6370 115.05463 68376.0
6371 123.0806 45319.0
6372 124.08866 67815.0
6373 125.0157 4347652.0
6374 127.01254 310325.0
6375 128.06239 303332.0
6376 130.078 46406.0
6377 138.99483 44710.0
6378 139.03134 105057.0
6379 141.0033 76537.0
6380 141.01048 71845.0
6381 141.07028 162099.0
6382 142.07797 64263.0
6383 145.0649 84426.0
6384 149.01559 164192.0
6385 150.97079 108504.0
6386 151.01263 78052.0
6387 151.03107 81877.0
6388 152.0202 168874.0
6389 152.06247 59642.0
6390 153.06992 138585.0
6391 154.07816 168480.0
6392 155.00728 52088.0
6393 155.06064 174636.0
6394 155.07307 63253.0
6395 155.08603 105852.0
6396 156.09389 497246.0
6397 160.97346 52002.0
6398 161.97681 59631.0
6399 162.0233 93274.0
6400 162.97058 1449389.0
6401 163.0309 743940.0
6402 165.04663 51233.0
6403 165.06996 567265.0
6404 166.07343 191274.0
6405 167.0768 126513.0
6406 167.08606 45824.0
6407 174.97041 93433.0
6408 175.0313 553302.0
6409 176.03931 76155.0
6410 177.04655 73758.0
6411 178.96568 128779.0
6412 181.10179 157033.0
6413 185.07611 76498.0
6414 188.98663 142622.0
6415 189.04662 686868.0
6416 189.05568 66741.0
6417 190.04179 48399.0
6418 191.06258 581232.0
6419 196.12456 74697.0
6420 END IONS
6421
6422 BEGIN IONS
6423 SCANNUMBER=3229
6424 IONMODE=Positive
6425 SPECTRUMTYPE=Centroid
6426 FORMULA=C43H69NO10
6427 INCHIKEY=KWVYSEWJJXXTEZ-GDMNSMANSA-N
6428 INCHI=
6429 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
6430 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6431 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6432 IONIZATION=ESI+
6433 LICENSE=CC BY-NC
6434 COMMENT=
6435 PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}
6436 NUM_PEAKS=21
6437 COMPOUND_NAME=Spinetoram L
6438 RETENTION_TIME=6.970665
6439 PRECURSOR_MZ=760.5021
6440 ADDUCT=[M+H]+
6441 COLLISION_ENERGY=
6442 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6443 85.06505 76410.0
6444 87.04429 159491.0
6445 95.04928 101292.0
6446 97.06514 990457.0
6447 98.09655 3217928.0
6448 99.04415 293676.0
6449 99.08067 604833.0
6450 101.06004 88798.0
6451 111.04435 94328.0
6452 115.0755 369305.0
6453 124.11241 164399.0
6454 125.05997 306356.0
6455 127.07556 185334.0
6456 142.12299 6861919.0
6457 157.08623 113064.0
6458 160.13321 150610.0
6459 169.10155 133452.0
6460 173.50752 93996.0
6461 183.11732 117521.0
6462 211.11166 121662.0
6463 213.09132 89441.0
6464 END IONS
6465
6466 BEGIN IONS
6467 SCANNUMBER=3373
6468 IONMODE=Positive
6469 SPECTRUMTYPE=Centroid
6470 FORMULA=C49H75NO13
6471 INCHIKEY=GCKZANITAMOIAR-XWVCPFKXSA-N
6472 INCHI=
6473 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
6474 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6475 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6476 IONIZATION=ESI+
6477 LICENSE=CC BY-NC
6478 COMMENT=
6479 PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}
6480 NUM_PEAKS=11
6481 COMPOUND_NAME=Emamectin benzoate
6482 RETENTION_TIME=6.999389
6483 PRECURSOR_MZ=886.5328
6484 ADDUCT=[M+H]+
6485 COLLISION_ENERGY=
6486 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6487 95.04928 292923.0
6488 98.06031 268499.0
6489 108.08107 688810.0
6490 109.10148 229513.0
6491 114.0916 233366.0
6492 119.08569 201386.0
6493 123.11689 375128.0
6494 126.09174 1876739.0
6495 140.10709 213152.0
6496 158.11794 18414448.0
6497 173.50876 230972.0
6498 END IONS
6499
6500 BEGIN IONS
6501 SCANNUMBER=1283
6502 IONMODE=Positive
6503 SPECTRUMTYPE=Centroid
6504 FORMULA=C20H33NO
6505 INCHIKEY=RYAUSSKQMZRMAI-ALOPSCKCSA-N
6506 INCHI=
6507 SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
6508 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6509 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6510 IONIZATION=ESI+
6511 LICENSE=CC BY-NC
6512 COMMENT=
6513 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}
6514 NUM_PEAKS=14
6515 COMPOUND_NAME=Fenpropimorph
6516 RETENTION_TIME=4.613603
6517 PRECURSOR_MZ=304.2642
6518 ADDUCT=[M+H]+
6519 COLLISION_ENERGY=
6520 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6521 91.05441 1025363.0
6522 98.09655 5764430.0
6523 102.09142 427096.0
6524 105.0699 3838997.0
6525 107.08563 608609.0
6526 116.10709 2962134.0
6527 117.06997 1187727.0
6528 119.08569 5923314.0
6529 130.1226 4460902.0
6530 132.09351 5501752.0
6531 145.10147 350602.0
6532 147.11678 29169826.0
6533 161.13254 881881.0
6534 304.26379 2555976.0
6535 END IONS
6536
6537 BEGIN IONS
6538 SCANNUMBER=4501
6539 IONMODE=Positive
6540 SPECTRUMTYPE=Centroid
6541 FORMULA=C21H24O4Cl2
6542 INCHIKEY=DTDSAWVUFPGDMX-UHFFFAOYSA-N
6543 INCHI=
6544 SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
6545 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6546 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6547 IONIZATION=ESI+
6548 LICENSE=CC BY-NC
6549 COMMENT=
6550 PEAK_COMMENTS={313.03952: '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', 411.11246: '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'}
6551 NUM_PEAKS=3
6552 COMPOUND_NAME=Spirodiclofen
6553 RETENTION_TIME=7.279784
6554 PRECURSOR_MZ=411.1127
6555 ADDUCT=[M+H]+
6556 COLLISION_ENERGY=
6557 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6558 313.03357 548684.0
6559 313.03952 12618725.0
6560 411.11246 2380661.0
6561 END IONS
6562
6563 BEGIN IONS
6564 SCANNUMBER=2899
6565 IONMODE=Positive
6566 SPECTRUMTYPE=Centroid
6567 FORMULA=C41H65NO10
6568 INCHIKEY=SRJQTHAZUNRMPR-SFGMUSMWSA-N
6569 INCHI=
6570 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
6571 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6572 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6573 IONIZATION=ESI+
6574 LICENSE=CC BY-NC
6575 COMMENT=
6576 PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}
6577 NUM_PEAKS=24
6578 COMPOUND_NAME=Spinosad
6579 RETENTION_TIME=6.884336
6580 PRECURSOR_MZ=732.4695
6581 ADDUCT=[M+H]+
6582 COLLISION_ENERGY=
6583 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6584 85.06505 290872.0
6585 95.08585 281431.0
6586 97.06514 4107321.0
6587 98.09655 11811636.0
6588 99.04415 1980639.0
6589 99.08067 1702591.0
6590 101.05976 1777858.0
6591 113.05991 355791.0
6592 115.0755 428942.0
6593 124.11241 549097.0
6594 125.05997 1372437.0
6595 129.09106 504378.0
6596 142.12299 24420248.0
6597 145.08598 799808.0
6598 155.08551 1085827.0
6599 157.08623 650576.0
6600 160.13321 457492.0
6601 169.10155 538427.0
6602 173.50937 310025.0
6603 183.08075 246373.0
6604 197.09599 753984.0
6605 199.07574 416158.0
6606 201.0916 354498.0
6607 225.09103 339682.0
6608 END IONS
6609
6610 BEGIN IONS
6611 SCANNUMBER=1978
6612 IONMODE=Positive
6613 SPECTRUMTYPE=Centroid
6614 FORMULA=C21H27NO5
6615 INCHIKEY=CLSVJBIHYWPGQY-UHFFFAOYSA-N
6616 INCHI=
6617 SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
6618 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6619 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6620 IONIZATION=ESI+
6621 LICENSE=CC BY-NC
6622 COMMENT=
6623 PEAK_COMMENTS={117.07031: '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', 119.08569: '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', 131.08598: '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', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}
6624 NUM_PEAKS=25
6625 COMPOUND_NAME=Spirotetramat
6626 RETENTION_TIME=6.637813
6627 PRECURSOR_MZ=374.1972
6628 ADDUCT=[M+H]+
6629 COLLISION_ENERGY=
6630 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6631 117.07031 3145654.0
6632 119.08569 1788706.0
6633 131.08598 559926.0
6634 143.08594 1443391.0
6635 145.06535 755443.0
6636 145.10147 3741174.0
6637 147.08087 660014.0
6638 155.08603 1939864.0
6639 157.10155 488130.0
6640 160.11253 518572.0
6641 169.10155 615151.0
6642 173.06003 2045691.0
6643 173.09608 1047769.0
6644 182.10933 614118.0
6645 183.11732 922964.0
6646 188.10699 1101991.0
6647 192.09375 469162.0
6648 197.13313 1231311.0
6649 207.11739 667038.0
6650 216.10236 45921764.0
6651 225.12729 615992.0
6652 244.13345 5845476.0
6653 253.12317 483222.0
6654 270.14972 5260680.0
6655 302.17508 467268.0
6656 END IONS
6657
6658 BEGIN IONS
6659 SCANNUMBER=2785
6660 IONMODE=Positive
6661 SPECTRUMTYPE=Centroid
6662 FORMULA=C42H69NO10
6663 INCHIKEY=GOENIMGKWNZVDA-RWGFPKGXSA-N
6664 INCHI=
6665 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
6666 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6667 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6668 IONIZATION=ESI+
6669 LICENSE=CC BY-NC
6670 COMMENT=
6671 PEAK_COMMENTS={87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}
6672 NUM_PEAKS=19
6673 COMPOUND_NAME=Spinetoram J
6674 RETENTION_TIME=6.875065
6675 PRECURSOR_MZ=748.4996
6676 ADDUCT=[M+H]+
6677 COLLISION_ENERGY=
6678 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6679 87.04429 367892.0
6680 95.04928 288081.0
6681 97.06488 2777411.0
6682 98.09655 8992013.0
6683 99.04415 801171.0
6684 99.08067 1598443.0
6685 111.04435 203657.0
6686 115.0755 975367.0
6687 124.11241 446241.0
6688 125.05997 894301.0
6689 127.07556 507677.0
6690 142.12299 18851726.0
6691 157.08623 430463.0
6692 157.10155 1058798.0
6693 160.13321 524113.0
6694 171.11707 230127.0
6695 199.11194 246050.0
6696 203.10715 581698.0
6697 217.12222 236328.0
6698 END IONS
6699
6700 BEGIN IONS
6701 SCANNUMBER=1646
6702 IONMODE=Positive
6703 SPECTRUMTYPE=Centroid
6704 FORMULA=C25H24N4F6
6705 INCHIKEY=IQVNEKKDSLOHHK-UHFFFAOYSA-N
6706 INCHI=
6707 SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
6708 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6709 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6710 IONIZATION=ESI+
6711 LICENSE=CC BY-NC
6712 COMMENT=
6713 PEAK_COMMENTS={86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}
6714 NUM_PEAKS=48
6715 COMPOUND_NAME=Hydramethylnon
6716 RETENTION_TIME=6.67979
6717 PRECURSOR_MZ=495.1986
6718 ADDUCT=[M+H]+
6719 COLLISION_ENERGY=
6720 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6721 86.09703 592073.0
6722 97.07668 1102254.0
6723 102.04713 162761.0
6724 109.07671 152336.0
6725 111.09241 210434.0
6726 112.08799 1438576.0
6727 112.1001 1334338.0
6728 113.10799 1043525.0
6729 126.10352 2018271.0
6730 127.11132 687935.0
6731 128.1188 2868988.0
6732 151.03604 3123530.0
6733 153.11414 318101.0
6734 159.04243 1900688.0
6735 163.12367 266550.0
6736 169.04726 264978.0
6737 171.04259 9972201.0
6738 178.04718 949330.0
6739 183.04219 978938.0
6740 196.0376 218268.0
6741 198.05374 693364.0
6742 209.05803 231723.0
6743 213.06461 1076938.0
6744 214.04874 274804.0
6745 218.05339 138241.0
6746 223.04858 173264.0
6747 225.06474 1428863.0
6748 238.05968 4320120.0
6749 239.08025 155000.0
6750 247.08057 319312.0
6751 253.14586 318558.0
6752 255.08643 272181.0
6753 267.08603 1563035.0
6754 270.13541 250539.0
6755 281.12677 392614.0
6756 295.14307 440522.0
6757 298.08517 500719.0
6758 298.15424 170519.0
6759 299.09323 317366.0
6760 307.14276 192450.0
6761 323.14941 13337730.0
6762 328.07541 186287.0
6763 334.15344 701456.0
6764 348.08228 404641.0
6765 353.0658 262110.0
6766 366.07346 193709.0
6767 368.08932 5815862.0
6768 495.20059 2433116.0
6769 END IONS
6770
6771 BEGIN IONS
6772 SCANNUMBER=742
6773 IONMODE=Positive
6774 SPECTRUMTYPE=Centroid
6775 FORMULA=C11H16N2O2
6776 INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6777 INCHI=
6778 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
6779 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6780 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6781 IONIZATION=ESI+
6782 LICENSE=CC BY-NC
6783 COMMENT=
6784 PEAK_COMMENTS={120.05733: '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', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: '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', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}
6785 NUM_PEAKS=5
6786 COMPOUND_NAME=Aminocarb_1
6787 RETENTION_TIME=0.8035756
6788 PRECURSOR_MZ=209.129
6789 ADDUCT=[M+H]+
6790 COLLISION_ENERGY=
6791 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6792 120.05733 176701.0
6793 122.06016 1917070.0
6794 136.07611 928093.0
6795 137.08363 8823033.0
6796 152.10725 186336.0
6797 END IONS
6798
6799 BEGIN IONS
6800 SCANNUMBER=1198
6801 IONMODE=Positive
6802 SPECTRUMTYPE=Centroid
6803 FORMULA=C11H16N2O2
6804 INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6805 INCHI=
6806 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
6807 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6808 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6809 IONIZATION=ESI+
6810 LICENSE=CC BY-NC
6811 COMMENT=
6812 PEAK_COMMENTS={120.05733: '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', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: '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', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}
6813 NUM_PEAKS=5
6814 COMPOUND_NAME=Aminocarb_2
6815 RETENTION_TIME=1.13997
6816 PRECURSOR_MZ=209.129
6817 ADDUCT=[M+H]+
6818 COLLISION_ENERGY=
6819 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6820 120.05733 247123.0
6821 122.06016 2666029.0
6822 136.07611 1253139.0
6823 137.08363 12201258.0
6824 152.10725 242082.0
6825 END IONS
6826
6827 BEGIN IONS
6828 SCANNUMBER=687
6829 IONMODE=Positive
6830 SPECTRUMTYPE=Centroid
6831 FORMULA=C9H20N2O2
6832 INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
6833 INCHI=
6834 SMILES=CCCOC(=NCCCN(C)C)O
6835 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6836 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6837 IONIZATION=ESI+
6838 LICENSE=CC BY-NC
6839 COMMENT=
6840 PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}
6841 NUM_PEAKS=2
6842 COMPOUND_NAME=Propamocarb_1
6843 RETENTION_TIME=0.7535679
6844 PRECURSOR_MZ=189.1603
6845 ADDUCT=[M+H]+
6846 COLLISION_ENERGY=
6847 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6848 86.0966 201548.0
6849 102.05516 5038638.0
6850 END IONS
6851
6852 BEGIN IONS
6853 SCANNUMBER=1108
6854 IONMODE=Positive
6855 SPECTRUMTYPE=Centroid
6856 FORMULA=C9H20N2O2
6857 INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
6858 INCHI=
6859 SMILES=CCCOC(=NCCCN(C)C)O
6860 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6861 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6862 IONIZATION=ESI+
6863 LICENSE=CC BY-NC
6864 COMMENT=
6865 PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}
6866 NUM_PEAKS=2
6867 COMPOUND_NAME=Propamocarb_2
6868 RETENTION_TIME=1.081971
6869 PRECURSOR_MZ=189.1603
6870 ADDUCT=[M+H]+
6871 COLLISION_ENERGY=
6872 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6873 86.0966 107829.0
6874 102.05516 2507023.0
6875 END IONS
6876
6877 BEGIN IONS
6878 SCANNUMBER=711
6879 IONMODE=Positive
6880 SPECTRUMTYPE=Centroid
6881 FORMULA=C11H15N3O2
6882 INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
6883 INCHI=
6884 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
6885 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6886 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6887 IONIZATION=ESI+
6888 LICENSE=CC BY-NC
6889 COMMENT=
6890 PEAK_COMMENTS={93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: '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', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}
6891 NUM_PEAKS=13
6892 COMPOUND_NAME=Formetanate_1
6893 RETENTION_TIME=0.7730471
6894 PRECURSOR_MZ=222.1239
6895 ADDUCT=[M+H]+
6896 COLLISION_ENERGY=
6897 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6898 93.03365 1796.0
6899 107.04935 1981.0
6900 111.04435 82262.0
6901 118.04142 1927.0
6902 120.04462 150907.0
6903 121.03984 67610.0
6904 122.06016 5909.0
6905 122.75254 1678.0
6906 150.98424 1930.0
6907 165.1024 143887.0
6908 173.50876 2616.0
6909 200.05632 2056.0
6910 208.52768 2170.0
6911 END IONS
6912
6913 BEGIN IONS
6914 SCANNUMBER=1161
6915 IONMODE=Positive
6916 SPECTRUMTYPE=Centroid
6917 FORMULA=C11H15N3O2
6918 INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
6919 INCHI=
6920 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
6921 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6922 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6923 IONIZATION=ESI+
6924 LICENSE=CC BY-NC
6925 COMMENT=
6926 PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: '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', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}
6927 NUM_PEAKS=15
6928 COMPOUND_NAME=Formetanate_2
6929 RETENTION_TIME=1.13043
6930 PRECURSOR_MZ=222.1239
6931 ADDUCT=[M+H]+
6932 COLLISION_ENERGY=
6933 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6934 91.05441 6330.0
6935 93.03365 27201.0
6936 107.04935 4024.0
6937 111.04435 131558.0
6938 115.05429 3711.0
6939 117.06996 5571.0
6940 118.04177 4476.0
6941 120.04462 274740.0
6942 121.03984 113412.0
6943 122.06016 7843.0
6944 124.07605 4049.0
6945 135.04427 4178.0
6946 145.06488 3067.0
6947 164.95049 3848.0
6948 165.1024 263802.0
6949 END IONS
6950
6951 BEGIN IONS
6952 SCANNUMBER=1328
6953 IONMODE=Positive
6954 SPECTRUMTYPE=Centroid
6955 FORMULA=C12H18N2O2
6956 INCHIKEY=YNEVBPNZHBAYOA-UHFFFAOYSA-N
6957 INCHI=
6958 SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
6959 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6960 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6961 IONIZATION=ESI+
6962 LICENSE=CC BY-NC
6963 COMMENT=
6964 PEAK_COMMENTS={134.07283: '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', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: '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', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}
6965 NUM_PEAKS=5
6966 COMPOUND_NAME=Mexacarbate
6967 RETENTION_TIME=1.682191
6968 PRECURSOR_MZ=223.1443
6969 ADDUCT=[M+H]+
6970 COLLISION_ENERGY=
6971 INSTRUMENT_TYPE=LC-ESI-Orbitrap
6972 134.07283 2632951.0
6973 136.07611 26036728.0
6974 150.092 1572118.0
6975 151.09932 54847764.0
6976 166.12282 1541928.0
6977 END IONS
6978
6979 BEGIN IONS
6980 SCANNUMBER=3999
6981 IONMODE=Positive
6982 SPECTRUMTYPE=Centroid
6983 FORMULA=C19H21N2OCl
6984 INCHIKEY=OGYFATSSENRIKG-UHFFFAOYSA-N
6985 INCHI=
6986 SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
6987 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6988 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6989 IONIZATION=ESI+
6990 LICENSE=CC BY-NC
6991 COMMENT=
6992 PEAK_COMMENTS={89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: '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', 125.01532: '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'}
6993 NUM_PEAKS=5
6994 COMPOUND_NAME=Monceren
6995 RETENTION_TIME=7.14553
6996 PRECURSOR_MZ=329.1426
6997 ADDUCT=[M+H]+
6998 COLLISION_ENERGY=
6999 INSTRUMENT_TYPE=LC-ESI-Orbitrap
7000 89.03881 550831.0
7001 94.06543 635265.0
7002 106.06545 446416.0
7003 125.01307 512150.0
7004 125.01532 37442116.0
7005 END IONS
7006
7007 BEGIN IONS
7008 SCANNUMBER=2271
7009 IONMODE=Positive
7010 SPECTRUMTYPE=Centroid
7011 FORMULA=C16H16N2O4
7012 INCHIKEY=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
7013 INCHI=
7014 SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
7015 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
7016 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
7017 IONIZATION=ESI+
7018 LICENSE=CC BY-NC
7019 COMMENT=
7020 PEAK_COMMENTS={136.03947: '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', 154.04993: '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', 182.08162: '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'}
7021 NUM_PEAKS=3
7022 COMPOUND_NAME=Desmedipham
7023 RETENTION_TIME=6.430396
7024 PRECURSOR_MZ=301.1192
7025 ADDUCT=[M+H]+
7026 COLLISION_ENERGY=
7027 INSTRUMENT_TYPE=LC-ESI-Orbitrap
7028 136.03947 1773399.0
7029 154.04993 1002798.0
7030 182.08162 6480130.0
7031 END IONS
7032
7033 BEGIN IONS
7034 SCANNUMBER=2458
7035 IONMODE=Positive
7036 SPECTRUMTYPE=Centroid
7037 FORMULA=C16H16N2O4
7038 INCHIKEY=IDOWTHOLJBTAFI-UHFFFAOYSA-N
7039 INCHI=
7040 SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
7041 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
7042 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
7043 IONIZATION=ESI+
7044 LICENSE=CC BY-NC
7045 COMMENT=
7046 PEAK_COMMENTS={136.03947: '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', 168.06587: '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'}
7047 NUM_PEAKS=2
7048 COMPOUND_NAME=Phenmedipham
7049 RETENTION_TIME=6.570995
7050 PRECURSOR_MZ=301.1185
7051 ADDUCT=[M+H]+
7052 COLLISION_ENERGY=
7053 INSTRUMENT_TYPE=LC-ESI-Orbitrap
7054 136.03947 2596929.0
7055 168.06587 7038054.0
7056 END IONS
7057