Mercurial > repos > recetox > matchms_formatter

comparison test-data/convert/mgf_out.mgf @ 7:d7271ecb6a6a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author recetox
date Tue, 02 May 2023 10:15:16 +0000
parents
children 715fe77be601
comparison
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6:e1ee139b279a 7:d7271ecb6a6a
1 BEGIN IONS
2 SCANNUMBER=1161
3 PRECURSORTYPE=[M+H]+
4 IONMODE=Positive
5 SPECTRUMTYPE=Centroid
6 FORMULA=C4H10NO3PS
7 INCHIKEY=YASYVMFAVPKPKE-SECBINFHSA-N
8 INCHI=
9 SMILES=COP(=O)(N=C(O)C)SC
10 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
11 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
12 INSTRUMENTTYPE=LC-ESI-Orbitrap
13 IONIZATION=ESI+
14 LICENSE=CC BY-NC
15 COMMENT=
16 NUM_PEAKS=16
17 COMPOUND_NAME=Acephate
18 RETENTION_TIME=1.232997
19 PRECURSOR_MZ=184.0194
20 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
42 IONMODE=Positive
43 SPECTRUMTYPE=Centroid
44 FORMULA=C12H11NO2
45 INCHIKEY=CVXBEEMKQHEXEN-UHFFFAOYSA-N
46 INCHI=
47 SMILES=CN=C(Oc1cccc2c1cccc2)O
48 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
49 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
50 INSTRUMENTTYPE=LC-ESI-Orbitrap
51 IONIZATION=ESI+
52 LICENSE=CC BY-NC
53 COMMENT=
54 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'}
55 NUM_PEAKS=1
56 COMPOUND_NAME=Carbaryl
57 RETENTION_TIME=5.259445
58 PRECURSOR_MZ=202.0863
59 COLLISION_ENERGY=
60 145.06491 1326147.0
61 END IONS
62
63 BEGIN IONS
64 SCANNUMBER=1516
65 PRECURSORTYPE=[M+H]+
66 IONMODE=Positive
67 SPECTRUMTYPE=Centroid
68 FORMULA=C8H16NO5P
69 INCHIKEY=VEENJGZXVHKXNB-UHFFFAOYSA-N
70 INCHI=
71 SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC
72 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
73 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
74 INSTRUMENTTYPE=LC-ESI-Orbitrap
75 IONIZATION=ESI+
76 LICENSE=CC BY-NC
77 COMMENT=
78 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'}
79 NUM_PEAKS=5
80 COMPOUND_NAME=Dicrotophos
81 RETENTION_TIME=2.025499
82 PRECURSOR_MZ=238.0844
83 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
94 IONMODE=Positive
95 SPECTRUMTYPE=Centroid
96 FORMULA=C5H12NO3PS2
97 INCHIKEY=MCWXGJITAZMZEV-UHFFFAOYSA-N
98 INCHI=
99 SMILES=CN=C(CSP(=S)(OC)OC)O
100 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
101 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
102 INSTRUMENTTYPE=LC-ESI-Orbitrap
103 IONIZATION=ESI+
104 LICENSE=CC BY-NC
105 COMMENT=
106 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'}
107 NUM_PEAKS=8
108 COMPOUND_NAME=Dimethoate
109 RETENTION_TIME=2.866696
110 PRECURSOR_MZ=230.0072
111 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
125 IONMODE=Positive
126 SPECTRUMTYPE=Centroid
127 FORMULA=C21H22NO4Cl
128 INCHIKEY=QNBTYORWCCMPQP-UHFFFAOYSA-N
129 INCHI=
130 SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
131 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
132 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
133 INSTRUMENTTYPE=LC-ESI-Orbitrap
134 IONIZATION=ESI+
135 LICENSE=CC BY-NC
136 COMMENT=
137 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'}
138 NUM_PEAKS=22
139 COMPOUND_NAME=Dimethomorph
140 RETENTION_TIME=7.060486
141 PRECURSOR_MZ=388.1316
142 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
170 IONMODE=Positive
171 SPECTRUMTYPE=Centroid
172 FORMULA=C2H8NO2PS
173 INCHIKEY=NNKVPIKMPCQWCG-ZCFIWIBFSA-N
174 INCHI=
175 SMILES=COP(=O)(SC)N
176 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
177 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
178 INSTRUMENTTYPE=LC-ESI-Orbitrap
179 IONIZATION=ESI+
180 LICENSE=CC BY-NC
181 COMMENT=
182 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'}
183 NUM_PEAKS=4
184 COMPOUND_NAME=Methamidophos
185 RETENTION_TIME=1.153307
186 PRECURSOR_MZ=142.0089
187 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
197 IONMODE=Positive
198 SPECTRUMTYPE=Centroid
199 FORMULA=C7H13O6P
200 INCHIKEY=GEPDYQSQVLXLEU-UHFFFAOYSA-N
201 INCHI=
202 SMILES=COC(=O)C=C(OP(=O)(OC)OC)C
203 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
204 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
205 INSTRUMENTTYPE=LC-ESI-Orbitrap
206 IONIZATION=ESI+
207 LICENSE=CC BY-NC
208 COMMENT=
209 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'}
210 NUM_PEAKS=4
211 COMPOUND_NAME=Mevinphos
212 RETENTION_TIME=2.876307
213 PRECURSOR_MZ=225.0525
214 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
224 IONMODE=Positive
225 SPECTRUMTYPE=Centroid
226 FORMULA=C5H12NO4PS
227 INCHIKEY=PZXOQEXFMJCDPG-UHFFFAOYSA-N
228 INCHI=
229 SMILES=CN=C(CSP(=O)(OC)OC)O
230 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
231 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
232 INSTRUMENTTYPE=LC-ESI-Orbitrap
233 IONIZATION=ESI+
234 LICENSE=CC BY-NC
235 COMMENT=
236 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'}
237 NUM_PEAKS=5
238 COMPOUND_NAME=Omethoate
239 RETENTION_TIME=1.33423
240 PRECURSOR_MZ=214.0303
241 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
252 IONMODE=Positive
253 SPECTRUMTYPE=Centroid
254 FORMULA=C16H20O6P2S3
255 INCHIKEY=WWJZWCUNLNYYAU-UHFFFAOYSA-N
256 INCHI=
257 SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
258 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
259 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
260 INSTRUMENTTYPE=LC-ESI-Orbitrap
261 IONIZATION=ESI+
262 LICENSE=CC BY-NC
263 COMMENT=
264 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'}
265 NUM_PEAKS=44
266 COMPOUND_NAME=Temephos
267 RETENTION_TIME=7.736881
268 PRECURSOR_MZ=466.9978
269 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
319 IONMODE=Positive
320 SPECTRUMTYPE=Centroid
321 FORMULA=C4H8O4Cl3P
322 INCHIKEY=NFACJZMKEDPNKN-VKHMYHEASA-N
323 INCHI=
324 SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC
325 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
326 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
327 INSTRUMENTTYPE=LC-ESI-Orbitrap
328 IONIZATION=ESI+
329 LICENSE=CC BY-NC
330 COMMENT=
331 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'}
332 NUM_PEAKS=4
333 COMPOUND_NAME=Trichlorfon
334 RETENTION_TIME=2.242985
335 PRECURSOR_MZ=256.9308
336 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
346 IONMODE=Positive
347 SPECTRUMTYPE=Centroid
348 FORMULA=C8H18NO4PS2
349 INCHIKEY=LESVOLZBIFDZGS-ZETCQYMHSA-N
350 INCHI=
351 SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O
352 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
353 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
354 INSTRUMENTTYPE=LC-ESI-Orbitrap
355 IONIZATION=ESI+
356 LICENSE=CC BY-NC
357 COMMENT=
358 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'}
359 NUM_PEAKS=3
360 COMPOUND_NAME=Vamidothion
361 RETENTION_TIME=2.914602
362 PRECURSOR_MZ=288.0491
363 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
372 IONMODE=Positive
373 SPECTRUMTYPE=Centroid
374 FORMULA=C7H14N2O4S
375 INCHIKEY=YRRKLBAKDXSTNC-UHFFFAOYSA-N
376 INCHI=
377 SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O
378 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
379 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
380 INSTRUMENTTYPE=LC-ESI-Orbitrap
381 IONIZATION=ESI+
382 LICENSE=CC BY-NC
383 COMMENT=
384 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'}
385 NUM_PEAKS=9
386 COMPOUND_NAME=Aldicarb sulfone
387 RETENTION_TIME=1.483623
388 PRECURSOR_MZ=223.075
389 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
404 IONMODE=Positive
405 SPECTRUMTYPE=Centroid
406 FORMULA=C20H30N2O5S
407 INCHIKEY=FYZBOYWSHKHDMT-UHFFFAOYSA-N
408 INCHI=
409 SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
410 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
411 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
412 INSTRUMENTTYPE=LC-ESI-Orbitrap
413 IONIZATION=ESI+
414 LICENSE=CC BY-NC
415 COMMENT=
416 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'}
417 NUM_PEAKS=22
418 COMPOUND_NAME=Benfuracarb
419 RETENTION_TIME=7.163228
420 PRECURSOR_MZ=411.1956
421 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
449 IONMODE=Positive
450 SPECTRUMTYPE=Centroid
451 FORMULA=C7H14N2O4S
452 INCHIKEY=CTJBHIROCMPUKL-HOITVRGQSA-N
453 INCHI=
454 SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O
455 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
456 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
457 INSTRUMENTTYPE=LC-ESI-Orbitrap
458 IONIZATION=ESI+
459 LICENSE=CC BY-NC
460 COMMENT=
461 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'}
462 NUM_PEAKS=9
463 COMPOUND_NAME=Butoxycarboxim
464 RETENTION_TIME=1.483623
465 PRECURSOR_MZ=223.075
466 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
481 IONMODE=Positive
482 SPECTRUMTYPE=Centroid
483 FORMULA=C18H26N2O5S
484 INCHIKEY=HAWJXYBZNNRMNO-UHFFFAOYSA-N
485 INCHI=
486 SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
487 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
488 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
489 INSTRUMENTTYPE=LC-ESI-Orbitrap
490 IONIZATION=ESI+
491 LICENSE=CC BY-NC
492 COMMENT=
493 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'}
494 NUM_PEAKS=49
495 COMPOUND_NAME=Furathiocarb
496 RETENTION_TIME=7.19165
497 PRECURSOR_MZ=383.1642
498 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
553 IONMODE=Positive
554 SPECTRUMTYPE=Centroid
555 FORMULA=C10H11N3OS
556 INCHIKEY=RRVIAQKBTUQODI-UHFFFAOYSA-N
557 INCHI=
558 SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O
559 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
560 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
561 INSTRUMENTTYPE=LC-ESI-Orbitrap
562 IONIZATION=ESI+
563 LICENSE=CC BY-NC
564 COMMENT=
565 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'}
566 NUM_PEAKS=8
567 COMPOUND_NAME=Methabenzthiazuron
568 RETENTION_TIME=6.711947
569 PRECURSOR_MZ=222.0702
570 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
584 IONMODE=Positive
585 SPECTRUMTYPE=Centroid
586 FORMULA=C9H16N4OS
587 INCHIKEY=HBPDKDSFLXWOAE-UHFFFAOYSA-N
588 INCHI=
589 SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O
590 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
591 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
592 INSTRUMENTTYPE=LC-ESI-Orbitrap
593 IONIZATION=ESI+
594 LICENSE=CC BY-NC
595 COMMENT=
596 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'}
597 NUM_PEAKS=9
598 COMPOUND_NAME=Tebuthiuron
599 RETENTION_TIME=4.241355
600 PRECURSOR_MZ=229.1121
601 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
616 IONMODE=Positive
617 SPECTRUMTYPE=Centroid
618 FORMULA=C9H8N4OS
619 INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N
620 INCHI=
621 SMILES=OC(=Nc1ccccc1)Nc1cnns1
622 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
623 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
624 INSTRUMENTTYPE=LC-ESI-Orbitrap
625 IONIZATION=ESI+
626 LICENSE=CC BY-NC
627 COMMENT=
628 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'}
629 NUM_PEAKS=7
630 COMPOUND_NAME=Thidiazuron
631 RETENTION_TIME=4.909884
632 PRECURSOR_MZ=221.0497
633 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
646 IONMODE=Positive
647 SPECTRUMTYPE=Centroid
648 FORMULA=C11H15NO2S
649 INCHIKEY=HEZNVIYQEUHLNI-UHFFFAOYSA-N
650 INCHI=
651 SMILES=CCSCc1ccccc1OC(=NC)O
652 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
653 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
654 INSTRUMENTTYPE=LC-ESI-Orbitrap
655 IONIZATION=ESI+
656 LICENSE=CC BY-NC
657 COMMENT=
658 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'}
659 NUM_PEAKS=6
660 COMPOUND_NAME=Ethiofencarb
661 RETENTION_TIME=5.074083
662 PRECURSOR_MZ=226.09
663 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
675 IONMODE=Positive
676 SPECTRUMTYPE=Centroid
677 FORMULA=C11H15NO2S
678 INCHIKEY=YFBPRJGDJKVWAH-UHFFFAOYSA-N
679 INCHI=
680 SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O
681 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
682 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
683 INSTRUMENTTYPE=LC-ESI-Orbitrap
684 IONIZATION=ESI+
685 LICENSE=CC BY-NC
686 COMMENT=
687 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'}
688 NUM_PEAKS=4
689 COMPOUND_NAME=Methiocarb
690 RETENTION_TIME=6.352629
691 PRECURSOR_MZ=226.0899
692 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
702 IONMODE=Positive
703 SPECTRUMTYPE=Centroid
704 FORMULA=C12H15NO3
705 INCHIKEY=DUEPRVBVGDRKAG-UHFFFAOYSA-N
706 INCHI=
707 SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O
708 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
709 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
710 INSTRUMENTTYPE=LC-ESI-Orbitrap
711 IONIZATION=ESI+
712 LICENSE=CC BY-NC
713 COMMENT=
714 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'}
715 NUM_PEAKS=10
716 COMPOUND_NAME=Carbofuran
717 RETENTION_TIME=4.14677
718 PRECURSOR_MZ=222.1128
719 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
735 IONMODE=Positive
736 SPECTRUMTYPE=Centroid
737 FORMULA=C15H15N2O2Cl
738 INCHIKEY=IVUXTESCPZUGJC-UHFFFAOYSA-N
739 INCHI=
740 SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
741 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
742 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
743 INSTRUMENTTYPE=LC-ESI-Orbitrap
744 IONIZATION=ESI+
745 LICENSE=CC BY-NC
746 COMMENT=
747 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'}
748 NUM_PEAKS=34
749 COMPOUND_NAME=Chloroxuron
750 RETENTION_TIME=6.824893
751 PRECURSOR_MZ=291.09
752 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
792 IONMODE=Positive
793 SPECTRUMTYPE=Centroid
794 FORMULA=C10H13N2OCl
795 INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N
796 INCHI=
797 SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C
798 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
799 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
800 INSTRUMENTTYPE=LC-ESI-Orbitrap
801 IONIZATION=ESI+
802 LICENSE=CC BY-NC
803 COMMENT=
804 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'}
805 NUM_PEAKS=14
806 COMPOUND_NAME=Chlortoluron
807 RETENTION_TIME=5.193264
808 PRECURSOR_MZ=213.0795
809 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
829 IONMODE=Positive
830 SPECTRUMTYPE=Centroid
831 FORMULA=C11H22N2O
832 INCHIKEY=DQZCVNGCTZLGAQ-UHFFFAOYSA-N
833 INCHI=
834 SMILES=CN(C(=NC1CCCCCCC1)O)C
835 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
836 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
837 INSTRUMENTTYPE=LC-ESI-Orbitrap
838 IONIZATION=ESI+
839 LICENSE=CC BY-NC
840 COMMENT=
841 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'}
842 NUM_PEAKS=4
843 COMPOUND_NAME=Cycluron
844 RETENTION_TIME=5.00998
845 PRECURSOR_MZ=199.1809
846 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
856 IONMODE=Positive
857 SPECTRUMTYPE=Centroid
858 FORMULA=C14H21NO4
859 INCHIKEY=LNJNFVJKDJYTEU-UHFFFAOYSA-N
860 INCHI=
861 SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O
862 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
863 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
864 INSTRUMENTTYPE=LC-ESI-Orbitrap
865 IONIZATION=ESI+
866 LICENSE=CC BY-NC
867 COMMENT=
868 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'}
869 NUM_PEAKS=7
870 COMPOUND_NAME=Diethofencarb
871 RETENTION_TIME=6.124817
872 PRECURSOR_MZ=268.1547
873 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
886 IONMODE=Positive
887 SPECTRUMTYPE=Centroid
888 FORMULA=C14H9N2O2ClF2
889 INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N
890 INCHI=
891 SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
892 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
893 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
894 INSTRUMENTTYPE=LC-ESI-Orbitrap
895 IONIZATION=ESI+
896 LICENSE=CC BY-NC
897 COMMENT=
898 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'}
899 NUM_PEAKS=3
900 COMPOUND_NAME=Diflubenzuron
901 RETENTION_TIME=6.959446
902 PRECURSOR_MZ=311.0396
903 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
912 IONMODE=Positive
913 SPECTRUMTYPE=Centroid
914 FORMULA=C9H10N2OCl2
915 INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
916 INCHI=
917 SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
918 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
919 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
920 INSTRUMENTTYPE=LC-ESI-Orbitrap
921 IONIZATION=ESI+
922 LICENSE=CC BY-NC
923 COMMENT=
924 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'}
925 NUM_PEAKS=8
926 COMPOUND_NAME=Diuron
927 RETENTION_TIME=5.711479
928 PRECURSOR_MZ=233.0248
929 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
943 IONMODE=Positive
944 SPECTRUMTYPE=Centroid
945 FORMULA=C11H13NO4
946 INCHIKEY=SDKQRNRRDYRQKY-UHFFFAOYSA-N
947 INCHI=
948 SMILES=CN=C(Oc1ccccc1C1OCCO1)O
949 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
950 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
951 INSTRUMENTTYPE=LC-ESI-Orbitrap
952 IONIZATION=ESI+
953 LICENSE=CC BY-NC
954 COMMENT=
955 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'}
956 NUM_PEAKS=6
957 COMPOUND_NAME=Dioxacarb
958 RETENTION_TIME=2.808769
959 PRECURSOR_MZ=224.092
960 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
972 IONMODE=Positive
973 SPECTRUMTYPE=Centroid
974 FORMULA=C11H13NO4
975 INCHIKEY=XEGGRYVFLWGFHI-UHFFFAOYSA-N
976 INCHI=
977 SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O
978 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
979 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
980 INSTRUMENTTYPE=LC-ESI-Orbitrap
981 IONIZATION=ESI+
982 LICENSE=CC BY-NC
983 COMMENT=
984 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'}
985 NUM_PEAKS=4
986 COMPOUND_NAME=Bendiocarb
987 RETENTION_TIME=4.036841
988 PRECURSOR_MZ=224.092
989 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
999 IONMODE=Positive
1000 SPECTRUMTYPE=Centroid
1001 FORMULA=C12H17NO2
1002 INCHIKEY=DIRFUJHNVNOBMY-VIFPVBQESA-N
1003 INCHI=
1004 SMILES=CCC(c1ccccc1OC(=NC)O)C
1005 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1006 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1007 INSTRUMENTTYPE=LC-ESI-Orbitrap
1008 IONIZATION=ESI+
1009 LICENSE=CC BY-NC
1010 COMMENT=
1011 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'}
1012 NUM_PEAKS=5
1013 COMPOUND_NAME=Fenobucarb
1014 RETENTION_TIME=5.279047
1015 PRECURSOR_MZ=208.1339
1016 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1027 IONMODE=Positive
1028 SPECTRUMTYPE=Centroid
1029 FORMULA=C21H11N2O3ClF6
1030 INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
1031 INCHI=
1032 SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
1033 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1034 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1035 INSTRUMENTTYPE=LC-ESI-Orbitrap
1036 IONIZATION=ESI+
1037 LICENSE=CC BY-NC
1038 COMMENT=
1039 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'}
1040 NUM_PEAKS=9
1041 COMPOUND_NAME=Flufenoxuron
1042 RETENTION_TIME=7.258582
1043 PRECURSOR_MZ=489.044
1044 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1059 IONMODE=Positive
1060 SPECTRUMTYPE=Centroid
1061 FORMULA=C10H11N2OF3
1062 INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N
1063 INCHI=
1064 SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
1065 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1066 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1067 INSTRUMENTTYPE=LC-ESI-Orbitrap
1068 IONIZATION=ESI+
1069 LICENSE=CC BY-NC
1070 COMMENT=
1071 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'}
1072 NUM_PEAKS=14
1073 COMPOUND_NAME=Fluometuron
1074 RETENTION_TIME=4.295248
1075 PRECURSOR_MZ=233.0903
1076 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1096 IONMODE=Positive
1097 SPECTRUMTYPE=Centroid
1098 FORMULA=C12H10N3OCl
1099 INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
1100 INCHI=
1101 SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
1102 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1103 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1104 INSTRUMENTTYPE=LC-ESI-Orbitrap
1105 IONIZATION=ESI+
1106 LICENSE=CC BY-NC
1107 COMMENT=
1108 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'}
1109 NUM_PEAKS=6
1110 COMPOUND_NAME=Forchlorfenuron
1111 RETENTION_TIME=6.068144
1112 PRECURSOR_MZ=248.0593
1113 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1125 IONMODE=Positive
1126 SPECTRUMTYPE=Centroid
1127 FORMULA=C12H15NO4
1128 INCHIKEY=RHSUJRQZTQNSLL-JTQLQIEISA-N
1129 INCHI=
1130 SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O
1131 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1132 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1133 INSTRUMENTTYPE=LC-ESI-Orbitrap
1134 IONIZATION=ESI+
1135 LICENSE=CC BY-NC
1136 COMMENT=
1137 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'}
1138 NUM_PEAKS=7
1139 COMPOUND_NAME=3-Hydroxycarbofuran
1140 RETENTION_TIME=2.534817
1141 PRECURSOR_MZ=238.1075
1142 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1155 IONMODE=Positive
1156 SPECTRUMTYPE=Centroid
1157 FORMULA=C22H17N3O7ClF3
1158 INCHIKEY=VBCVPMMZEGZULK-NRFANRHFSA-N
1159 INCHI=
1160 SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
1161 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1162 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1163 INSTRUMENTTYPE=LC-ESI-Orbitrap
1164 IONIZATION=ESI+
1165 LICENSE=CC BY-NC
1166 COMMENT=
1167 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'}
1168 NUM_PEAKS=38
1169 COMPOUND_NAME=Indoxacarb
1170 RETENTION_TIME=7.23968
1171 PRECURSOR_MZ=528.0795
1172 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1216 IONMODE=Positive
1217 SPECTRUMTYPE=Centroid
1218 FORMULA=C18H28N2O3
1219 INCHIKEY=NWUWYYSKZYIQAE-WMCAAGNKSA-N
1220 INCHI=
1221 SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1222 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1223 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1224 INSTRUMENTTYPE=LC-ESI-Orbitrap
1225 IONIZATION=ESI+
1226 LICENSE=CC BY-NC
1227 COMMENT=
1228 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'}
1229 NUM_PEAKS=9
1230 COMPOUND_NAME=Iprovalicarb
1231 RETENTION_TIME=6.291288
1232 PRECURSOR_MZ=321.218
1233 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1248 IONMODE=Positive
1249 SPECTRUMTYPE=Centroid
1250 FORMULA=C12H18N2O
1251 INCHIKEY=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1252 INCHI=
1253 SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C
1254 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1255 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1256 INSTRUMENTTYPE=LC-ESI-Orbitrap
1257 IONIZATION=ESI+
1258 LICENSE=CC BY-NC
1259 COMMENT=
1260 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'}
1261 NUM_PEAKS=27
1262 COMPOUND_NAME=Isoproturon
1263 RETENTION_TIME=4.953308
1264 PRECURSOR_MZ=207.1494
1265 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1298 IONMODE=Positive
1299 SPECTRUMTYPE=Centroid
1300 FORMULA=C9H10N2O2Cl2
1301 INCHIKEY=XKJMBINCVNINCA-UHFFFAOYSA-N
1302 INCHI=
1303 SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1304 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1305 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1306 INSTRUMENTTYPE=LC-ESI-Orbitrap
1307 IONIZATION=ESI+
1308 LICENSE=CC BY-NC
1309 COMMENT=
1310 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'}
1311 NUM_PEAKS=17
1312 COMPOUND_NAME=Linuron
1313 RETENTION_TIME=6.428301
1314 PRECURSOR_MZ=249.0202
1315 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1338 IONMODE=Positive
1339 SPECTRUMTYPE=Centroid
1340 FORMULA=C9H11N2O2Br
1341 INCHIKEY=WLFDQEVORAMCIM-UHFFFAOYSA-N
1342 INCHI=
1343 SMILES=CON(C(=O)Nc1ccc(cc1)Br)C
1344 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1345 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1346 INSTRUMENTTYPE=LC-ESI-Orbitrap
1347 IONIZATION=ESI+
1348 LICENSE=CC BY-NC
1349 COMMENT=
1350 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'}
1351 NUM_PEAKS=15
1352 COMPOUND_NAME=Metobromuron
1353 RETENTION_TIME=5.555997
1354 PRECURSOR_MZ=259.0081
1355 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1376 IONMODE=Positive
1377 SPECTRUMTYPE=Centroid
1378 FORMULA=C9H11N2O2Cl
1379 INCHIKEY=LKJPSUCKSLORMF-UHFFFAOYSA-N
1380 INCHI=
1381 SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C
1382 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1383 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1384 INSTRUMENTTYPE=LC-ESI-Orbitrap
1385 IONIZATION=ESI+
1386 LICENSE=CC BY-NC
1387 COMMENT=
1388 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'}
1389 NUM_PEAKS=16
1390 COMPOUND_NAME=Monolinuron
1391 RETENTION_TIME=5.086284
1392 PRECURSOR_MZ=215.0587
1393 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1415 IONMODE=Positive
1416 SPECTRUMTYPE=Centroid
1417 FORMULA=C17H19NO4
1418 INCHIKEY=HJUFTIJOISQSKQ-UHFFFAOYSA-N
1419 INCHI=
1420 SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1421 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1422 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1423 INSTRUMENTTYPE=LC-ESI-Orbitrap
1424 IONIZATION=ESI+
1425 LICENSE=CC BY-NC
1426 COMMENT=
1427 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'}
1428 NUM_PEAKS=4
1429 COMPOUND_NAME=Fenoxycarb
1430 RETENTION_TIME=7.007411
1431 PRECURSOR_MZ=302.1392
1432 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1442 IONMODE=Positive
1443 SPECTRUMTYPE=Centroid
1444 FORMULA=C9H12N2O
1445 INCHIKEY=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1446 INCHI=
1447 SMILES=CN(C(=Nc1ccccc1)O)C
1448 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1449 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1450 INSTRUMENTTYPE=LC-ESI-Orbitrap
1451 IONIZATION=ESI+
1452 LICENSE=CC BY-NC
1453 COMMENT=
1454 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'}
1455 NUM_PEAKS=8
1456 COMPOUND_NAME=Fenuron
1457 RETENTION_TIME=2.603287
1458 PRECURSOR_MZ=165.1026
1459 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1473 IONMODE=Positive
1474 SPECTRUMTYPE=Centroid
1475 FORMULA=C11H15NO2
1476 INCHIKEY=QBSJMKIUCUGGNG-UHFFFAOYSA-N
1477 INCHI=
1478 SMILES=CN=C(Oc1ccccc1C(C)C)O
1479 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1480 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1481 INSTRUMENTTYPE=LC-ESI-Orbitrap
1482 IONIZATION=ESI+
1483 LICENSE=CC BY-NC
1484 COMMENT=
1485 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'}
1486 NUM_PEAKS=4
1487 COMPOUND_NAME=Isoprocarb
1488 RETENTION_TIME=4.552796
1489 PRECURSOR_MZ=194.1181
1490 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1500 IONMODE=Positive
1501 SPECTRUMTYPE=Centroid
1502 FORMULA=C19H18N3O4Cl
1503 INCHIKEY=HZRSNVGNWUDEFX-UHFFFAOYSA-N
1504 INCHI=
1505 SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1506 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1507 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1508 INSTRUMENTTYPE=LC-ESI-Orbitrap
1509 IONIZATION=ESI+
1510 LICENSE=CC BY-NC
1511 COMMENT=
1512 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'}
1513 NUM_PEAKS=11
1514 COMPOUND_NAME=Pyraclostrobin
1515 RETENTION_TIME=7.421628
1516 PRECURSOR_MZ=388.107
1517 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1534 IONMODE=Positive
1535 SPECTRUMTYPE=Centroid
1536 FORMULA=C14H20N2O
1537 INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
1538 INCHI=
1539 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
1540 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1541 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1542 INSTRUMENTTYPE=LC-ESI-Orbitrap
1543 IONIZATION=ESI+
1544 LICENSE=CC BY-NC
1545 COMMENT=
1546 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'}
1547 NUM_PEAKS=8
1548 COMPOUND_NAME=Siduron_1
1549 RETENTION_TIME=5.922128
1550 PRECURSOR_MZ=233.1652
1551 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1565 IONMODE=Positive
1566 SPECTRUMTYPE=Centroid
1567 FORMULA=C14H20N2O
1568 INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
1569 INCHI=
1570 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
1571 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1572 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1573 INSTRUMENTTYPE=LC-ESI-Orbitrap
1574 IONIZATION=ESI+
1575 LICENSE=CC BY-NC
1576 COMMENT=
1577 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'}
1578 NUM_PEAKS=8
1579 COMPOUND_NAME=Siduron_2
1580 RETENTION_TIME=6.048454
1581 PRECURSOR_MZ=233.1654
1582 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1596 IONMODE=Positive
1597 SPECTRUMTYPE=Centroid
1598 FORMULA=C12H16NOClS
1599 INCHIKEY=QHTQREMOGMZHJV-UHFFFAOYSA-N
1600 INCHI=
1601 SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC
1602 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1603 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1604 INSTRUMENTTYPE=LC-ESI-Orbitrap
1605 IONIZATION=ESI+
1606 LICENSE=CC BY-NC
1607 COMMENT=
1608 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'}
1609 NUM_PEAKS=3
1610 COMPOUND_NAME=Thiobencarb
1611 RETENTION_TIME=7.094566
1612 PRECURSOR_MZ=258.0717
1613 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1622 IONMODE=Positive
1623 SPECTRUMTYPE=Centroid
1624 FORMULA=C15H10N2O3ClF3
1625 INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N
1626 INCHI=
1627 SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1628 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1629 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1630 INSTRUMENTTYPE=LC-ESI-Orbitrap
1631 IONIZATION=ESI+
1632 LICENSE=CC BY-NC
1633 COMMENT=
1634 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'}
1635 NUM_PEAKS=7
1636 COMPOUND_NAME=Triflumuron
1637 RETENTION_TIME=6.978649
1638 PRECURSOR_MZ=359.0412
1639 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1652 IONMODE=Positive
1653 SPECTRUMTYPE=Centroid
1654 FORMULA=C10H13NO2
1655 INCHIKEY=VXPLXMJHHKHSOA-UHFFFAOYSA-N
1656 INCHI=
1657 SMILES=CC(OC(=Nc1ccccc1)O)C
1658 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1659 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1660 INSTRUMENTTYPE=LC-ESI-Orbitrap
1661 IONIZATION=ESI+
1662 LICENSE=CC BY-NC
1663 COMMENT=
1664 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'}
1665 NUM_PEAKS=13
1666 COMPOUND_NAME=Propham
1667 RETENTION_TIME=6.134321
1668 PRECURSOR_MZ=180.1022
1669 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1688 IONMODE=Positive
1689 SPECTRUMTYPE=Centroid
1690 FORMULA=C11H15NO3
1691 INCHIKEY=ISRUGXGCCGIOQO-UHFFFAOYSA-N
1692 INCHI=
1693 SMILES=CN=C(Oc1ccccc1OC(C)C)O
1694 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1695 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1696 INSTRUMENTTYPE=LC-ESI-Orbitrap
1697 IONIZATION=ESI+
1698 LICENSE=CC BY-NC
1699 COMMENT=
1700 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'}
1701 NUM_PEAKS=6
1702 COMPOUND_NAME=Propoxur
1703 RETENTION_TIME=3.894733
1704 PRECURSOR_MZ=210.1129
1705 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1717 IONMODE=Positive
1718 SPECTRUMTYPE=Centroid
1719 FORMULA=C12H16N2OCl2
1720 INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N
1721 INCHI=
1722 SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1723 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1724 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1725 INSTRUMENTTYPE=LC-ESI-Orbitrap
1726 IONIZATION=ESI+
1727 LICENSE=CC BY-NC
1728 COMMENT=
1729 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'}
1730 NUM_PEAKS=12
1731 COMPOUND_NAME=Neburon
1732 RETENTION_TIME=6.834164
1733 PRECURSOR_MZ=275.0721
1734 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1752 IONMODE=Positive
1753 SPECTRUMTYPE=Centroid
1754 FORMULA=C11H18N4O2
1755 INCHIKEY=YFGYUFNIOHWBOB-UHFFFAOYSA-N
1756 INCHI=
1757 SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1758 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1759 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1760 INSTRUMENTTYPE=LC-ESI-Orbitrap
1761 IONIZATION=ESI+
1762 LICENSE=CC BY-NC
1763 COMMENT=
1764 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'}
1765 NUM_PEAKS=16
1766 COMPOUND_NAME=Pirimicarb
1767 RETENTION_TIME=2.886323
1768 PRECURSOR_MZ=239.1508
1769 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1791 IONMODE=Positive
1792 SPECTRUMTYPE=Centroid
1793 FORMULA=C12H17NO2
1794 INCHIKEY=DTAPQAJKAFRNJB-UHFFFAOYSA-N
1795 INCHI=
1796 SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O
1797 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1798 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1799 INSTRUMENTTYPE=LC-ESI-Orbitrap
1800 IONIZATION=ESI+
1801 LICENSE=CC BY-NC
1802 COMMENT=
1803 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'}
1804 NUM_PEAKS=3
1805 COMPOUND_NAME=Promecarb
1806 RETENTION_TIME=5.65392
1807 PRECURSOR_MZ=208.1339
1808 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1817 IONMODE=Positive
1818 SPECTRUMTYPE=Centroid
1819 FORMULA=C9H17N5S
1820 INCHIKEY=RQVYBGPQFYCBGX-UHFFFAOYSA-N
1821 INCHI=
1822 SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1823 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1824 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1825 INSTRUMENTTYPE=LC-ESI-Orbitrap
1826 IONIZATION=ESI+
1827 LICENSE=CC BY-NC
1828 COMMENT=
1829 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'}
1830 NUM_PEAKS=15
1831 COMPOUND_NAME=Ametryn
1832 RETENTION_TIME=4.38309
1833 PRECURSOR_MZ=228.1282
1834 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1855 IONMODE=Positive
1856 SPECTRUMTYPE=Centroid
1857 FORMULA=C22H17N3O5
1858 INCHIKEY=WFDXOXNFNRHQEC-UHFFFAOYSA-N
1859 INCHI=
1860 SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1861 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1862 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1863 INSTRUMENTTYPE=LC-ESI-Orbitrap
1864 IONIZATION=ESI+
1865 LICENSE=CC BY-NC
1866 COMMENT=
1867 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'}
1868 NUM_PEAKS=46
1869 COMPOUND_NAME=Azoxystrobin
1870 RETENTION_TIME=6.9269
1871 PRECURSOR_MZ=404.1249
1872 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1924 IONMODE=Positive
1925 SPECTRUMTYPE=Centroid
1926 FORMULA=C20H23NO3
1927 INCHIKEY=CJPQIRJHIZUAQP-INIZCTEOSA-N
1928 INCHI=
1929 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1930 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1931 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1932 INSTRUMENTTYPE=LC-ESI-Orbitrap
1933 IONIZATION=ESI+
1934 LICENSE=CC BY-NC
1935 COMMENT=
1936 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'}
1937 NUM_PEAKS=8
1938 COMPOUND_NAME=Benalaxyl
1939 RETENTION_TIME=7.079875
1940 PRECURSOR_MZ=326.1756
1941 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
1955 IONMODE=Positive
1956 SPECTRUMTYPE=Centroid
1957 FORMULA=C18H12N2OCl2
1958 INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
1959 INCHI=
1960 SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1961 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1962 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
1963 INSTRUMENTTYPE=LC-ESI-Orbitrap
1964 IONIZATION=ESI+
1965 LICENSE=CC BY-NC
1966 COMMENT=
1967 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'}
1968 NUM_PEAKS=27
1969 COMPOUND_NAME=Boscalid
1970 RETENTION_TIME=6.811709
1971 PRECURSOR_MZ=343.0408
1972 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2005 IONMODE=Positive
2006 SPECTRUMTYPE=Centroid
2007 FORMULA=C12H16N2O3
2008 INCHIKEY=AMRQXHFXNZFDCH-VIFPVBQESA-N
2009 INCHI=
2010 SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O
2011 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2012 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2013 INSTRUMENTTYPE=LC-ESI-Orbitrap
2014 IONIZATION=ESI+
2015 LICENSE=CC BY-NC
2016 COMMENT=
2017 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'}
2018 NUM_PEAKS=12
2019 COMPOUND_NAME=Carbetamide
2020 RETENTION_TIME=3.923062
2021 PRECURSOR_MZ=237.1238
2022 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2040 IONMODE=Positive
2041 SPECTRUMTYPE=Centroid
2042 FORMULA=C15H14N3O3Cl2F3
2043 INCHIKEY=MLKCGVHIFJBRCD-JTQLQIEISA-N
2044 INCHI=
2045 SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
2046 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2047 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2048 INSTRUMENTTYPE=LC-ESI-Orbitrap
2049 IONIZATION=ESI+
2050 LICENSE=CC BY-NC
2051 COMMENT=
2052 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'}
2053 NUM_PEAKS=75
2054 COMPOUND_NAME=Carfentrazone ethyl
2055 RETENTION_TIME=6.898515
2056 PRECURSOR_MZ=412.045
2057 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2138 IONMODE=Positive
2139 SPECTRUMTYPE=Centroid
2140 FORMULA=C18H14N5O2BrCl2
2141 INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N
2142 INCHI=
2143 SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
2144 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2145 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2146 INSTRUMENTTYPE=LC-ESI-Orbitrap
2147 IONIZATION=ESI+
2148 LICENSE=CC BY-NC
2149 COMMENT=
2150 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'}
2151 NUM_PEAKS=4
2152 COMPOUND_NAME=Chlorantraniliprole
2153 RETENTION_TIME=6.589343
2154 PRECURSOR_MZ=481.9785
2155 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2165 IONMODE=Positive
2166 SPECTRUMTYPE=Centroid
2167 FORMULA=C14H8N4Cl2
2168 INCHIKEY=UXADOQPNKNTIHB-UHFFFAOYSA-N
2169 INCHI=
2170 SMILES=Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
2171 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2172 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2173 INSTRUMENTTYPE=LC-ESI-Orbitrap
2174 IONIZATION=ESI+
2175 LICENSE=CC BY-NC
2176 COMMENT=
2177 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'}
2178 NUM_PEAKS=5
2179 COMPOUND_NAME=Clofentezine
2180 RETENTION_TIME=7.397017
2181 PRECURSOR_MZ=303.0207
2182 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2193 IONMODE=Positive
2194 SPECTRUMTYPE=Centroid
2195 FORMULA=C14H15N3
2196 INCHIKEY=HAORKNGNJCEJBX-UHFFFAOYSA-N
2197 INCHI=
2198 SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1
2199 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2200 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2201 INSTRUMENTTYPE=LC-ESI-Orbitrap
2202 IONIZATION=ESI+
2203 LICENSE=CC BY-NC
2204 COMMENT=
2205 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'}
2206 NUM_PEAKS=68
2207 COMPOUND_NAME=Cyprodinil
2208 RETENTION_TIME=6.669806
2209 PRECURSOR_MZ=226.1346
2210 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2284 IONMODE=Positive
2285 SPECTRUMTYPE=Centroid
2286 FORMULA=C6H10N6
2287 INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
2288 INCHI=
2289 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2290 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2291 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2292 INSTRUMENTTYPE=LC-ESI-Orbitrap
2293 IONIZATION=ESI+
2294 LICENSE=CC BY-NC
2295 COMMENT=
2296 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'}
2297 NUM_PEAKS=9
2298 COMPOUND_NAME=Cyromazine_1
2299 RETENTION_TIME=0.7250975
2300 PRECURSOR_MZ=167.1043
2301 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2316 IONMODE=Positive
2317 SPECTRUMTYPE=Centroid
2318 FORMULA=C6H10N6
2319 INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
2320 INCHI=
2321 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2322 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2323 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2324 INSTRUMENTTYPE=LC-ESI-Orbitrap
2325 IONIZATION=ESI+
2326 LICENSE=CC BY-NC
2327 COMMENT=
2328 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'}
2329 NUM_PEAKS=12
2330 COMPOUND_NAME=Cyromazine_2
2331 RETENTION_TIME=1.057777
2332 PRECURSOR_MZ=167.1043
2333 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2351 IONMODE=Positive
2352 SPECTRUMTYPE=Centroid
2353 FORMULA=C19H22N2O3
2354 INCHIKEY=WXUZAHCNPWONDH-UHFFFAOYSA-N
2355 INCHI=
2356 SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
2357 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2358 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2359 INSTRUMENTTYPE=LC-ESI-Orbitrap
2360 IONIZATION=ESI+
2361 LICENSE=CC BY-NC
2362 COMMENT=
2363 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'}
2364 NUM_PEAKS=25
2365 COMPOUND_NAME=Dimoxystrobin
2366 RETENTION_TIME=7.042906
2367 PRECURSOR_MZ=327.1716
2368 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2399 IONMODE=Positive
2400 SPECTRUMTYPE=Centroid
2401 FORMULA=C20H22N2O
2402 INCHIKEY=DMYHGDXADUDKCQ-UHFFFAOYSA-N
2403 INCHI=
2404 SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2405 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2406 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2407 INSTRUMENTTYPE=LC-ESI-Orbitrap
2408 IONIZATION=ESI+
2409 LICENSE=CC BY-NC
2410 COMMENT=
2411 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'}
2412 NUM_PEAKS=14
2413 COMPOUND_NAME=Fenazaquin
2414 RETENTION_TIME=7.977267
2415 PRECURSOR_MZ=307.1813
2416 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2436 IONMODE=Positive
2437 SPECTRUMTYPE=Centroid
2438 FORMULA=C14H17NO2Cl2
2439 INCHIKEY=VDLGAVXLJYLFDH-UHFFFAOYSA-N
2440 INCHI=
2441 SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2442 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2443 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2444 INSTRUMENTTYPE=LC-ESI-Orbitrap
2445 IONIZATION=ESI+
2446 LICENSE=CC BY-NC
2447 COMMENT=
2448 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'}
2449 NUM_PEAKS=6
2450 COMPOUND_NAME=Fenhexamid
2451 RETENTION_TIME=6.679342
2452 PRECURSOR_MZ=302.0717
2453 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2465 IONMODE=Positive
2466 SPECTRUMTYPE=Centroid
2467 FORMULA=C24H27N3O4
2468 INCHIKEY=YYJNOYZRYGDPNH-UHFFFAOYSA-N
2469 INCHI=
2470 SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2471 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2472 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2473 INSTRUMENTTYPE=LC-ESI-Orbitrap
2474 IONIZATION=ESI+
2475 LICENSE=CC BY-NC
2476 COMMENT=
2477 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'}
2478 NUM_PEAKS=90
2479 COMPOUND_NAME=Fenpyroximate
2480 RETENTION_TIME=7.825895
2481 PRECURSOR_MZ=422.2081
2482 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2578 IONMODE=Positive
2579 SPECTRUMTYPE=Centroid
2580 FORMULA=C9H6N3OF3
2581 INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N
2582 INCHI=
2583 SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O
2584 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2585 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2586 INSTRUMENTTYPE=LC-ESI-Orbitrap
2587 IONIZATION=ESI+
2588 LICENSE=CC BY-NC
2589 COMMENT=
2590 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'}
2591 NUM_PEAKS=22
2592 COMPOUND_NAME=Flonicamid
2593 RETENTION_TIME=1.603478
2594 PRECURSOR_MZ=230.054
2595 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2623 IONMODE=Positive
2624 SPECTRUMTYPE=Centroid
2625 FORMULA=C21H16N4O5ClF
2626 INCHIKEY=UFEODZBUAFNAEU-UHFFFAOYSA-N
2627 INCHI=
2628 SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2629 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2630 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2631 INSTRUMENTTYPE=LC-ESI-Orbitrap
2632 IONIZATION=ESI+
2633 LICENSE=CC BY-NC
2634 COMMENT=
2635 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'}
2636 NUM_PEAKS=85
2637 COMPOUND_NAME=Fluoxastrobin
2638 RETENTION_TIME=7.061409
2639 PRECURSOR_MZ=459.0882
2640 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2731 IONMODE=Positive
2732 SPECTRUMTYPE=Centroid
2733 FORMULA=C17H16NO2F3
2734 INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N
2735 INCHI=
2736 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2737 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2738 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2739 INSTRUMENTTYPE=LC-ESI-Orbitrap
2740 IONIZATION=ESI+
2741 LICENSE=CC BY-NC
2742 COMMENT=
2743 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'}
2744 NUM_PEAKS=12
2745 COMPOUND_NAME=Flutolanil
2746 RETENTION_TIME=6.193638
2747 PRECURSOR_MZ=324.1214
2748 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2766 IONMODE=Positive
2767 SPECTRUMTYPE=Centroid
2768 FORMULA=C17H19NO4
2769 INCHIKEY=CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2770 INCHI=
2771 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2772 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2773 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2774 INSTRUMENTTYPE=LC-ESI-Orbitrap
2775 IONIZATION=ESI+
2776 LICENSE=CC BY-NC
2777 COMMENT=
2778 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'}
2779 NUM_PEAKS=1
2780 COMPOUND_NAME=Furalaxyl
2781 RETENTION_TIME=6.193638
2782 PRECURSOR_MZ=302.1392
2783 COLLISION_ENERGY=
2784 95.01299 22120298.0
2785 END IONS
2786
2787 BEGIN IONS
2788 SCANNUMBER=2732
2789 PRECURSORTYPE=[M+H]+
2790 IONMODE=Positive
2791 SPECTRUMTYPE=Centroid
2792 FORMULA=C14H14N2OCl2
2793 INCHIKEY=PZBPKYOVPCNPJY-AWEZNQCLSA-N
2794 INCHI=
2795 SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2796 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2797 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2798 INSTRUMENTTYPE=LC-ESI-Orbitrap
2799 IONIZATION=ESI+
2800 LICENSE=CC BY-NC
2801 COMMENT=
2802 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'}
2803 NUM_PEAKS=17
2804 COMPOUND_NAME=Imazalil
2805 RETENTION_TIME=3.913752
2806 PRECURSOR_MZ=297.0566
2807 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2830 IONMODE=Positive
2831 SPECTRUMTYPE=Centroid
2832 FORMULA=C9H10N5O2Cl
2833 INCHIKEY=YWTYJOPNNQFBPC-UHFFFAOYSA-N
2834 INCHI=
2835 SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2836 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2837 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2838 INSTRUMENTTYPE=LC-ESI-Orbitrap
2839 IONIZATION=ESI+
2840 LICENSE=CC BY-NC
2841 COMMENT=
2842 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'}
2843 NUM_PEAKS=36
2844 COMPOUND_NAME=Imidacloprid
2845 RETENTION_TIME=3.079668
2846 PRECURSOR_MZ=256.0602
2847 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2889 IONMODE=Positive
2890 SPECTRUMTYPE=Centroid
2891 FORMULA=C23H22NO4Cl
2892 INCHIKEY=KWLVWJPJKJMCSH-JOCHJYFZSA-N
2893 INCHI=
2894 SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2895 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2896 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2897 INSTRUMENTTYPE=LC-ESI-Orbitrap
2898 IONIZATION=ESI+
2899 LICENSE=CC BY-NC
2900 COMMENT=
2901 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'}
2902 NUM_PEAKS=5
2903 COMPOUND_NAME=Mandipropamid
2904 RETENTION_TIME=6.964275
2905 PRECURSOR_MZ=412.1314
2906 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
2917 IONMODE=Positive
2918 SPECTRUMTYPE=Centroid
2919 FORMULA=C14H13N3
2920 INCHIKEY=CIFWZNRJIBNXRE-UHFFFAOYSA-N
2921 INCHI=
2922 SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C
2923 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2924 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
2925 INSTRUMENTTYPE=LC-ESI-Orbitrap
2926 IONIZATION=ESI+
2927 LICENSE=CC BY-NC
2928 COMMENT=
2929 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'}
2930 NUM_PEAKS=102
2931 COMPOUND_NAME=Mepanipyrim
2932 RETENTION_TIME=6.936112
2933 PRECURSOR_MZ=224.1185
2934 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3042 IONMODE=Positive
3043 SPECTRUMTYPE=Centroid
3044 FORMULA=C7H14N4O3
3045 INCHIKEY=YKBZOVFACRVRJN-ZCFIWIBFSA-N
3046 INCHI=
3047 SMILES=CN=C(NN(=O)=O)NCC1COCC1
3048 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3049 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3050 INSTRUMENTTYPE=LC-ESI-Orbitrap
3051 IONIZATION=ESI+
3052 LICENSE=CC BY-NC
3053 COMMENT=
3054 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'}
3055 NUM_PEAKS=13
3056 COMPOUND_NAME=Dinotefuran
3057 RETENTION_TIME=1.502809
3058 PRECURSOR_MZ=203.1141
3059 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3078 IONMODE=Positive
3079 SPECTRUMTYPE=Centroid
3080 FORMULA=C24H16N4O2F6
3081 INCHIKEY=MIFOMMKAVSCNKQ-UHFFFAOYSA-N
3082 INCHI=
3083 SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
3084 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3085 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3086 INSTRUMENTTYPE=LC-ESI-Orbitrap
3087 IONIZATION=ESI+
3088 LICENSE=CC BY-NC
3089 COMMENT=
3090 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'}
3091 NUM_PEAKS=33
3092 COMPOUND_NAME=Metaflumizone
3093 RETENTION_TIME=7.19479
3094 PRECURSOR_MZ=507.1251
3095 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3134 IONMODE=Positive
3135 SPECTRUMTYPE=Centroid
3136 FORMULA=C15H21NO4
3137 INCHIKEY=ZQEIXNIJLIKNTD-LBPRGKRZSA-N
3138 INCHI=
3139 SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
3140 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3141 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3142 INSTRUMENTTYPE=LC-ESI-Orbitrap
3143 IONIZATION=ESI+
3144 LICENSE=CC BY-NC
3145 COMMENT=
3146 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'}
3147 NUM_PEAKS=24
3148 COMPOUND_NAME=Metalaxyl
3149 RETENTION_TIME=5.550616
3150 PRECURSOR_MZ=280.1547
3151 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3181 IONMODE=Positive
3182 SPECTRUMTYPE=Centroid
3183 FORMULA=C15H17N4Cl
3184 INCHIKEY=HZJKXKUJVSEEFU-HNNXBMFYSA-N
3185 INCHI=
3186 SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
3187 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3188 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3189 INSTRUMENTTYPE=LC-ESI-Orbitrap
3190 IONIZATION=ESI+
3191 LICENSE=CC BY-NC
3192 COMMENT=
3193 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'}
3194 NUM_PEAKS=18
3195 COMPOUND_NAME=Myclobutanil
3196 RETENTION_TIME=6.259462
3197 PRECURSOR_MZ=289.1221
3198 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3222 IONMODE=Positive
3223 SPECTRUMTYPE=Centroid
3224 FORMULA=C14H18N2O4
3225 INCHIKEY=UWVQIROCRJWDKL-UHFFFAOYSA-N
3226 INCHI=
3227 SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
3228 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3229 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3230 INSTRUMENTTYPE=LC-ESI-Orbitrap
3231 IONIZATION=ESI+
3232 LICENSE=CC BY-NC
3233 COMMENT=
3234 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'}
3235 NUM_PEAKS=7
3236 COMPOUND_NAME=Oxadixyl
3237 RETENTION_TIME=4.402048
3238 PRECURSOR_MZ=279.1344
3239 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3252 IONMODE=Positive
3253 SPECTRUMTYPE=Centroid
3254 FORMULA=C15H16N3O2Cl3
3255 INCHIKEY=TVLSRXXIMLFWEO-UHFFFAOYSA-N
3256 INCHI=
3257 SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
3258 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3259 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3260 INSTRUMENTTYPE=LC-ESI-Orbitrap
3261 IONIZATION=ESI+
3262 LICENSE=CC BY-NC
3263 COMMENT=
3264 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'}
3265 NUM_PEAKS=3
3266 COMPOUND_NAME=Prochloraz
3267 RETENTION_TIME=7.089308
3268 PRECURSOR_MZ=376.0388
3269 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3278 IONMODE=Positive
3279 SPECTRUMTYPE=Centroid
3280 FORMULA=C10H19N5O
3281 INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
3282 INCHI=
3283 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3284 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3285 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3286 INSTRUMENTTYPE=LC-ESI-Orbitrap
3287 IONIZATION=ESI+
3288 LICENSE=CC BY-NC
3289 COMMENT=
3290 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'}
3291 NUM_PEAKS=16
3292 COMPOUND_NAME=Prometon_1
3293 RETENTION_TIME=3.185351
3294 PRECURSOR_MZ=226.1667
3295 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3317 IONMODE=Positive
3318 SPECTRUMTYPE=Centroid
3319 FORMULA=C10H19N5O
3320 INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
3321 INCHI=
3322 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3323 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3324 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3325 INSTRUMENTTYPE=LC-ESI-Orbitrap
3326 IONIZATION=ESI+
3327 LICENSE=CC BY-NC
3328 COMMENT=
3329 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'}
3330 NUM_PEAKS=22
3331 COMPOUND_NAME=Prometon_2
3332 RETENTION_TIME=3.288845
3333 PRECURSOR_MZ=226.1663
3334 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3362 IONMODE=Positive
3363 SPECTRUMTYPE=Centroid
3364 FORMULA=C10H11N5O
3365 INCHIKEY=QHMTXANCGGJZRX-UHFFFAOYSA-N
3366 INCHI=
3367 SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O
3368 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3369 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3370 INSTRUMENTTYPE=LC-ESI-Orbitrap
3371 IONIZATION=ESI+
3372 LICENSE=CC BY-NC
3373 COMMENT=
3374 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'}
3375 NUM_PEAKS=2
3376 COMPOUND_NAME=Pymetrozine
3377 RETENTION_TIME=1.373368
3378 PRECURSOR_MZ=218.1044
3379 COLLISION_ENERGY=
3380 96.04461 383408.0
3381 105.04506 15166273.0
3382 END IONS
3383
3384 BEGIN IONS
3385 SCANNUMBER=3243
3386 PRECURSORTYPE=[M+H]+
3387 IONMODE=Positive
3388 SPECTRUMTYPE=Centroid
3389 FORMULA=C13H15NO2
3390 INCHIKEY=YPCALTGLHFLNGA-UHFFFAOYSA-N
3391 INCHI=
3392 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1
3393 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3394 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3395 INSTRUMENTTYPE=LC-ESI-Orbitrap
3396 IONIZATION=ESI+
3397 LICENSE=CC BY-NC
3398 COMMENT=
3399 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'}
3400 NUM_PEAKS=8
3401 COMPOUND_NAME=Pyracarbolid
3402 RETENTION_TIME=4.72542
3403 PRECURSOR_MZ=218.1182
3404 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3418 IONMODE=Positive
3419 SPECTRUMTYPE=Centroid
3420 FORMULA=C12H13N3
3421 INCHIKEY=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
3422 INCHI=
3423 SMILES=Cc1cc(C)nc(n1)Nc1ccccc1
3424 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3425 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3426 INSTRUMENTTYPE=LC-ESI-Orbitrap
3427 IONIZATION=ESI+
3428 LICENSE=CC BY-NC
3429 COMMENT=
3430 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'}
3431 NUM_PEAKS=43
3432 COMPOUND_NAME=Pyrimethanil
3433 RETENTION_TIME=5.598423
3434 PRECURSOR_MZ=200.1186
3435 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3484 IONMODE=Positive
3485 SPECTRUMTYPE=Centroid
3486 FORMULA=C20H19NO3
3487 INCHIKEY=NHDHVHZZCFYRSB-INIZCTEOSA-N
3488 INCHI=
3489 SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
3490 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3491 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3492 INSTRUMENTTYPE=LC-ESI-Orbitrap
3493 IONIZATION=ESI+
3494 LICENSE=CC BY-NC
3495 COMMENT=
3496 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'}
3497 NUM_PEAKS=21
3498 COMPOUND_NAME=Pyriproxyfen
3499 RETENTION_TIME=7.483148
3500 PRECURSOR_MZ=322.1441
3501 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3528 IONMODE=Positive
3529 SPECTRUMTYPE=Centroid
3530 FORMULA=C17H19NO2
3531 INCHIKEY=BCTQJXQXJVLSIG-UHFFFAOYSA-N
3532 INCHI=
3533 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3534 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3535 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3536 INSTRUMENTTYPE=LC-ESI-Orbitrap
3537 IONIZATION=ESI+
3538 LICENSE=CC BY-NC
3539 COMMENT=
3540 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'}
3541 NUM_PEAKS=8
3542 COMPOUND_NAME=Mepronil
3543 RETENTION_TIME=6.63015
3544 PRECURSOR_MZ=270.1492
3545 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3559 IONMODE=Positive
3560 SPECTRUMTYPE=Centroid
3561 FORMULA=C18H35NO2
3562 INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
3563 INCHI=
3564 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3565 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3566 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3567 INSTRUMENTTYPE=LC-ESI-Orbitrap
3568 IONIZATION=ESI+
3569 LICENSE=CC BY-NC
3570 COMMENT=
3571 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'}
3572 NUM_PEAKS=4
3573 COMPOUND_NAME=Spiroxamine_2
3574 RETENTION_TIME=4.628222
3575 PRECURSOR_MZ=298.2747
3576 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3586 IONMODE=Positive
3587 SPECTRUMTYPE=Centroid
3588 FORMULA=C18H24N3OCl
3589 INCHIKEY=ZZYSLNWGKKDOML-UHFFFAOYSA-N
3590 INCHI=
3591 SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3592 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3593 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3594 INSTRUMENTTYPE=LC-ESI-Orbitrap
3595 IONIZATION=ESI+
3596 LICENSE=CC BY-NC
3597 COMMENT=
3598 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'}
3599 NUM_PEAKS=17
3600 COMPOUND_NAME=Tebufenpyrad
3601 RETENTION_TIME=7.223254
3602 PRECURSOR_MZ=334.1692
3603 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3626 IONMODE=Positive
3627 SPECTRUMTYPE=Centroid
3628 FORMULA=C10H19N5O
3629 INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
3630 INCHI=
3631 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3632 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3633 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3634 INSTRUMENTTYPE=LC-ESI-Orbitrap
3635 IONIZATION=ESI+
3636 LICENSE=CC BY-NC
3637 COMMENT=
3638 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'}
3639 NUM_PEAKS=16
3640 COMPOUND_NAME=Terbumeton_1
3641 RETENTION_TIME=3.185351
3642 PRECURSOR_MZ=226.1667
3643 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3665 IONMODE=Positive
3666 SPECTRUMTYPE=Centroid
3667 FORMULA=C10H19N5O
3668 INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
3669 INCHI=
3670 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3671 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3672 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3673 INSTRUMENTTYPE=LC-ESI-Orbitrap
3674 IONIZATION=ESI+
3675 LICENSE=CC BY-NC
3676 COMMENT=
3677 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'}
3678 NUM_PEAKS=22
3679 COMPOUND_NAME=Terbumeton_2
3680 RETENTION_TIME=3.288845
3681 PRECURSOR_MZ=226.1663
3682 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3710 IONMODE=Positive
3711 SPECTRUMTYPE=Centroid
3712 FORMULA=C14H16N3O2Cl
3713 INCHIKEY=WURBVZBTWMNKQT-ZDUSSCGKSA-N
3714 INCHI=
3715 SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3716 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3717 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3718 INSTRUMENTTYPE=LC-ESI-Orbitrap
3719 IONIZATION=ESI+
3720 LICENSE=CC BY-NC
3721 COMMENT=
3722 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'}
3723 NUM_PEAKS=34
3724 COMPOUND_NAME=Triadimefon
3725 RETENTION_TIME=6.495691
3726 PRECURSOR_MZ=294.101
3727 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3767 IONMODE=Positive
3768 SPECTRUMTYPE=Centroid
3769 FORMULA=C20H19N2O4F3
3770 INCHIKEY=ONCZDRURRATYFI-UHFFFAOYSA-N
3771 INCHI=
3772 SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3773 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3774 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3775 INSTRUMENTTYPE=LC-ESI-Orbitrap
3776 IONIZATION=ESI+
3777 LICENSE=CC BY-NC
3778 COMMENT=
3779 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'}
3780 NUM_PEAKS=20
3781 COMPOUND_NAME=Trifloxystrobin
3782 RETENTION_TIME=7.117416
3783 PRECURSOR_MZ=409.1378
3784 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3810 IONMODE=Positive
3811 SPECTRUMTYPE=Centroid
3812 FORMULA=C14H16Cl3NO2
3813 INCHIKEY=SOUGWDPPRBKJEX-AWEZNQCLSA-N
3814 INCHI=
3815 SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3816 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3817 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3818 INSTRUMENTTYPE=LC-ESI-Orbitrap
3819 IONIZATION=ESI+
3820 LICENSE=CC BY-NC
3821 COMMENT=
3822 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'}
3823 NUM_PEAKS=7
3824 COMPOUND_NAME=Zoxamide
3825 RETENTION_TIME=7.042906
3826 PRECURSOR_MZ=336.0327
3827 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3840 IONMODE=Positive
3841 SPECTRUMTYPE=Centroid
3842 FORMULA=C15H8NOCl2F
3843 INCHIKEY=WRPIRSINYZBGPK-UHFFFAOYSA-N
3844 INCHI=
3845 SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3846 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3847 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3848 INSTRUMENTTYPE=LC-ESI-Orbitrap
3849 IONIZATION=ESI+
3850 LICENSE=CC BY-NC
3851 COMMENT=
3852 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'}
3853 NUM_PEAKS=28
3854 COMPOUND_NAME=Quinoxyfen
3855 RETENTION_TIME=7.693292
3856 PRECURSOR_MZ=308.0046
3857 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
3891 IONMODE=Positive
3892 SPECTRUMTYPE=Centroid
3893 FORMULA=C23H22O6
3894 INCHIKEY=JUVIOZPCNVVQFO-NDXORKPFSA-N
3895 INCHI=
3896 SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3897 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3898 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
3899 INSTRUMENTTYPE=LC-ESI-Orbitrap
3900 IONIZATION=ESI+
3901 LICENSE=CC BY-NC
3902 COMMENT=
3903 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'}
3904 NUM_PEAKS=118
3905 COMPOUND_NAME=Rotenone
3906 RETENTION_TIME=7.674882
3907 PRECURSOR_MZ=395.1498
3908 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4032 IONMODE=Positive
4033 SPECTRUMTYPE=Centroid
4034 FORMULA=C10H19N5O
4035 INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
4036 INCHI=
4037 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
4038 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4039 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4040 INSTRUMENTTYPE=LC-ESI-Orbitrap
4041 IONIZATION=ESI+
4042 LICENSE=CC BY-NC
4043 COMMENT=
4044 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'}
4045 NUM_PEAKS=16
4046 COMPOUND_NAME=Secbumeton_1
4047 RETENTION_TIME=3.185351
4048 PRECURSOR_MZ=226.1667
4049 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4071 IONMODE=Positive
4072 SPECTRUMTYPE=Centroid
4073 FORMULA=C10H19N5O
4074 INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
4075 INCHI=
4076 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
4077 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4078 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4079 INSTRUMENTTYPE=LC-ESI-Orbitrap
4080 IONIZATION=ESI+
4081 LICENSE=CC BY-NC
4082 COMMENT=
4083 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'}
4084 NUM_PEAKS=22
4085 COMPOUND_NAME=Secbumeton_2
4086 RETENTION_TIME=3.288845
4087 PRECURSOR_MZ=226.1663
4088 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4116 IONMODE=Positive
4117 SPECTRUMTYPE=Centroid
4118 FORMULA=C18H35NO2
4119 INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
4120 INCHI=
4121 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
4122 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4123 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4124 INSTRUMENTTYPE=LC-ESI-Orbitrap
4125 IONIZATION=ESI+
4126 LICENSE=CC BY-NC
4127 COMMENT=
4128 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'}
4129 NUM_PEAKS=4
4130 COMPOUND_NAME=Spiroxamine_1
4131 RETENTION_TIME=4.508498
4132 PRECURSOR_MZ=298.2746
4133 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4143 IONMODE=Positive
4144 SPECTRUMTYPE=Centroid
4145 FORMULA=C8H6N2OS2
4146 INCHIKEY=UELITFHSCLAHKR-UHFFFAOYSA-N
4147 INCHI=
4148 SMILES=CSC(=O)c1cccc2c1snn2
4149 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4150 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4151 INSTRUMENTTYPE=LC-ESI-Orbitrap
4152 IONIZATION=ESI+
4153 LICENSE=CC BY-NC
4154 COMMENT=
4155 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'}
4156 NUM_PEAKS=19
4157 COMPOUND_NAME=Acibenzolar-S-methyl
4158 RETENTION_TIME=7.209623
4159 PRECURSOR_MZ=210.9997
4160 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4185 IONMODE=Positive
4186 SPECTRUMTYPE=Centroid
4187 FORMULA=C13H24N4O3S
4188 INCHIKEY=DSKJPMWIHSOYEA-UHFFFAOYSA-N
4189 INCHI=
4190 SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
4191 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4192 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4193 INSTRUMENTTYPE=LC-ESI-Orbitrap
4194 IONIZATION=ESI+
4195 LICENSE=CC BY-NC
4196 COMMENT=
4197 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'}
4198 NUM_PEAKS=55
4199 COMPOUND_NAME=Bupirimate
4200 RETENTION_TIME=6.076324
4201 PRECURSOR_MZ=317.1649
4202 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4263 IONMODE=Positive
4264 SPECTRUMTYPE=Centroid
4265 FORMULA=C16H23N3OS
4266 INCHIKEY=PRLVTUNWOQKEAI-UHFFFAOYSA-N
4267 INCHI=
4268 SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
4269 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4270 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4271 INSTRUMENTTYPE=LC-ESI-Orbitrap
4272 IONIZATION=ESI+
4273 LICENSE=CC BY-NC
4274 COMMENT=
4275 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'}
4276 NUM_PEAKS=7
4277 COMPOUND_NAME=Buprofezin
4278 RETENTION_TIME=7.028851
4279 PRECURSOR_MZ=306.1638
4280 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4293 IONMODE=Positive
4294 SPECTRUMTYPE=Centroid
4295 FORMULA=C12H13NO2S
4296 INCHIKEY=GYSSRZJIHXQEHQ-UHFFFAOYSA-N
4297 INCHI=
4298 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1
4299 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4300 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4301 INSTRUMENTTYPE=LC-ESI-Orbitrap
4302 IONIZATION=ESI+
4303 LICENSE=CC BY-NC
4304 COMMENT=
4305 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'}
4306 NUM_PEAKS=21
4307 COMPOUND_NAME=Carboxin
4308 RETENTION_TIME=5.514598
4309 PRECURSOR_MZ=236.0745
4310 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4337 IONMODE=Positive
4338 SPECTRUMTYPE=Centroid
4339 FORMULA=C17H26NO3ClS
4340 INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
4341 INCHI=
4342 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4343 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4344 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4345 INSTRUMENTTYPE=LC-ESI-Orbitrap
4346 IONIZATION=ESI+
4347 LICENSE=CC BY-NC
4348 COMMENT=
4349 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'}
4350 NUM_PEAKS=93
4351 COMPOUND_NAME=Clethodim_1
4352 RETENTION_TIME=6.687163
4353 PRECURSOR_MZ=360.1401
4354 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4453 IONMODE=Positive
4454 SPECTRUMTYPE=Centroid
4455 FORMULA=C17H26NO3ClS
4456 INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
4457 INCHI=
4458 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4459 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4460 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4461 INSTRUMENTTYPE=LC-ESI-Orbitrap
4462 IONIZATION=ESI+
4463 LICENSE=CC BY-NC
4464 COMMENT=
4465 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'}
4466 NUM_PEAKS=68
4467 COMPOUND_NAME=Clethodim_2
4468 RETENTION_TIME=7.277172
4469 PRECURSOR_MZ=360.1401
4470 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4544 IONMODE=Positive
4545 SPECTRUMTYPE=Centroid
4546 FORMULA=C6H8N5O2ClS
4547 INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N
4548 INCHI=
4549 SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl
4550 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4551 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4552 INSTRUMENTTYPE=LC-ESI-Orbitrap
4553 IONIZATION=ESI+
4554 LICENSE=CC BY-NC
4555 COMMENT=
4556 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'}
4557 NUM_PEAKS=12
4558 COMPOUND_NAME=Clothianidin
4559 RETENTION_TIME=2.767634
4560 PRECURSOR_MZ=250.0162
4561 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4579 IONMODE=Positive
4580 SPECTRUMTYPE=Centroid
4581 FORMULA=C13H13N4O2ClS
4582 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
4583 INCHI=
4584 SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
4585 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4586 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4587 INSTRUMENTTYPE=LC-ESI-Orbitrap
4588 IONIZATION=ESI+
4589 LICENSE=CC BY-NC
4590 COMMENT=
4591 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'}
4592 NUM_PEAKS=14
4593 COMPOUND_NAME=Cyazofamid
4594 RETENTION_TIME=6.824718
4595 PRECURSOR_MZ=325.0526
4596 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4616 IONMODE=Positive
4617 SPECTRUMTYPE=Centroid
4618 FORMULA=C13H9N4OCl2F3S
4619 INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
4620 INCHI=
4621 SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4622 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4623 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4624 INSTRUMENTTYPE=LC-ESI-Orbitrap
4625 IONIZATION=ESI+
4626 LICENSE=CC BY-NC
4627 COMMENT=
4628 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'}
4629 NUM_PEAKS=11
4630 COMPOUND_NAME=Ethiprole
4631 RETENTION_TIME=5.828761
4632 PRECURSOR_MZ=396.991
4633 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4650 IONMODE=Positive
4651 SPECTRUMTYPE=Centroid
4652 FORMULA=C13H18O5S
4653 INCHIKEY=IRCMYGHHKLLGHV-GFCCVEGCSA-N
4654 INCHI=
4655 SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
4656 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4657 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4658 INSTRUMENTTYPE=LC-ESI-Orbitrap
4659 IONIZATION=ESI+
4660 LICENSE=CC BY-NC
4661 COMMENT=
4662 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'}
4663 NUM_PEAKS=10
4664 COMPOUND_NAME=Ethofumesate
4665 RETENTION_TIME=6.01901
4666 PRECURSOR_MZ=287.0957
4667 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4683 IONMODE=Positive
4684 SPECTRUMTYPE=Centroid
4685 FORMULA=C17H17N3OS
4686 INCHIKEY=LMVPQMGRYSRMIW-KRWDZBQOSA-N
4687 INCHI=
4688 SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4689 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4690 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4691 INSTRUMENTTYPE=LC-ESI-Orbitrap
4692 IONIZATION=ESI+
4693 LICENSE=CC BY-NC
4694 COMMENT=
4695 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'}
4696 NUM_PEAKS=23
4697 COMPOUND_NAME=Fenamidone
4698 RETENTION_TIME=6.626915
4699 PRECURSOR_MZ=312.1172
4700 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4729 IONMODE=Positive
4730 SPECTRUMTYPE=Centroid
4731 FORMULA=C12H4N4OCl2F6S
4732 INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4733 INCHI=
4734 SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4735 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4736 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4737 INSTRUMENTTYPE=LC-ESI-Orbitrap
4738 IONIZATION=ESI+
4739 LICENSE=CC BY-NC
4740 COMMENT=
4741 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'}
4742 NUM_PEAKS=44
4743 COMPOUND_NAME=Fipronil
4744 RETENTION_TIME=6.367518
4745 PRECURSOR_MZ=436.9474
4746 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4796 IONMODE=Positive
4797 SPECTRUMTYPE=Centroid
4798 FORMULA=C14H13N3O2F4S
4799 INCHIKEY=IANUJLZYFUDJIH-UHFFFAOYSA-N
4800 INCHI=
4801 SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4802 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4803 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4804 INSTRUMENTTYPE=LC-ESI-Orbitrap
4805 IONIZATION=ESI+
4806 LICENSE=CC BY-NC
4807 COMMENT=
4808 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'}
4809 NUM_PEAKS=5
4810 COMPOUND_NAME=Flufenacet
4811 RETENTION_TIME=6.476889
4812 PRECURSOR_MZ=364.0744
4813 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4824 IONMODE=Positive
4825 SPECTRUMTYPE=Centroid
4826 FORMULA=C17H21N2O2ClS
4827 INCHIKEY=XGWIJUOSCAQSSV-XHDPSFHLSA-N
4828 INCHI=
4829 SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4830 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4831 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4832 INSTRUMENTTYPE=LC-ESI-Orbitrap
4833 IONIZATION=ESI+
4834 LICENSE=CC BY-NC
4835 COMMENT=
4836 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'}
4837 NUM_PEAKS=18
4838 COMPOUND_NAME=Hexythiazox
4839 RETENTION_TIME=7.46046
4840 PRECURSOR_MZ=353.1096
4841 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4865 IONMODE=Positive
4866 SPECTRUMTYPE=Centroid
4867 FORMULA=C16H14N2O2S
4868 INCHIKEY=XIGAUIHYSDTJHW-UHFFFAOYSA-N
4869 INCHI=
4870 SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4871 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4872 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4873 INSTRUMENTTYPE=LC-ESI-Orbitrap
4874 IONIZATION=ESI+
4875 LICENSE=CC BY-NC
4876 COMMENT=
4877 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'}
4878 NUM_PEAKS=10
4879 COMPOUND_NAME=Mefenacet
4880 RETENTION_TIME=7.143147
4881 PRECURSOR_MZ=299.0857
4882 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4898 IONMODE=Positive
4899 SPECTRUMTYPE=Centroid
4900 FORMULA=C14H13NO7S
4901 INCHIKEY=KPUREKXXPHOJQT-UHFFFAOYSA-N
4902 INCHI=
4903 SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4904 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4905 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4906 INSTRUMENTTYPE=LC-ESI-Orbitrap
4907 IONIZATION=ESI+
4908 LICENSE=CC BY-NC
4909 COMMENT=
4910 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'}
4911 NUM_PEAKS=21
4912 COMPOUND_NAME=Mesotrione
4913 RETENTION_TIME=4.438974
4914 PRECURSOR_MZ=340.0492
4915 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4942 IONMODE=Positive
4943 SPECTRUMTYPE=Centroid
4944 FORMULA=C11H21N5OS
4945 INCHIKEY=DDUIUBPJPOKOMV-UHFFFAOYSA-N
4946 INCHI=
4947 SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4948 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4949 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4950 INSTRUMENTTYPE=LC-ESI-Orbitrap
4951 IONIZATION=ESI+
4952 LICENSE=CC BY-NC
4953 COMMENT=
4954 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'}
4955 NUM_PEAKS=15
4956 COMPOUND_NAME=Methoprotryne
4957 RETENTION_TIME=4.953537
4958 PRECURSOR_MZ=272.1545
4959 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
4980 IONMODE=Positive
4981 SPECTRUMTYPE=Centroid
4982 FORMULA=C8H14N4OS
4983 INCHIKEY=FOXFZRUHNHCZPX-UHFFFAOYSA-N
4984 INCHI=
4985 SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C
4986 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4987 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
4988 INSTRUMENTTYPE=LC-ESI-Orbitrap
4989 IONIZATION=ESI+
4990 LICENSE=CC BY-NC
4991 COMMENT=
4992 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'}
4993 NUM_PEAKS=62
4994 COMPOUND_NAME=Metribuzin
4995 RETENTION_TIME=4.458099
4996 PRECURSOR_MZ=215.0965
4997 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5065 IONMODE=Positive
5066 SPECTRUMTYPE=Centroid
5067 FORMULA=C10H19N5S
5068 INCHIKEY=AAEVYOVXGOFMJO-UHFFFAOYSA-N
5069 INCHI=
5070 SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
5071 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5072 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5073 INSTRUMENTTYPE=LC-ESI-Orbitrap
5074 IONIZATION=ESI+
5075 LICENSE=CC BY-NC
5076 COMMENT=
5077 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'}
5078 NUM_PEAKS=15
5079 COMPOUND_NAME=Prometryne
5080 RETENTION_TIME=4.990861
5081 PRECURSOR_MZ=242.1439
5082 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5103 IONMODE=Positive
5104 SPECTRUMTYPE=Centroid
5105 FORMULA=C19H25N2OClS
5106 INCHIKEY=DWFZBUWUXWZWKD-UHFFFAOYSA-N
5107 INCHI=
5108 SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
5109 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5110 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5111 INSTRUMENTTYPE=LC-ESI-Orbitrap
5112 IONIZATION=ESI+
5113 LICENSE=CC BY-NC
5114 COMMENT=
5115 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'}
5116 NUM_PEAKS=3
5117 COMPOUND_NAME=Pyridaben
5118 RETENTION_TIME=7.556859
5119 PRECURSOR_MZ=365.1459
5120 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5129 IONMODE=Positive
5130 SPECTRUMTYPE=Centroid
5131 FORMULA=C8H15N5S
5132 INCHIKEY=MGLWZSOBALDPEK-UHFFFAOYSA-N
5133 INCHI=
5134 SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1
5135 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5136 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5137 INSTRUMENTTYPE=LC-ESI-Orbitrap
5138 IONIZATION=ESI+
5139 LICENSE=CC BY-NC
5140 COMMENT=
5141 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'}
5142 NUM_PEAKS=12
5143 COMPOUND_NAME=Simetryn
5144 RETENTION_TIME=3.75983
5145 PRECURSOR_MZ=214.1124
5146 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5164 IONMODE=Positive
5165 SPECTRUMTYPE=Centroid
5166 FORMULA=C11H10N4O3Cl2F2S
5167 INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
5168 INCHI=
5169 SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
5170 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5171 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5172 INSTRUMENTTYPE=LC-ESI-Orbitrap
5173 IONIZATION=ESI+
5174 LICENSE=CC BY-NC
5175 COMMENT=
5176 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'}
5177 NUM_PEAKS=48
5178 COMPOUND_NAME=Sulfentrazone
5179 RETENTION_TIME=4.825635
5180 PRECURSOR_MZ=386.99
5181 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5235 IONMODE=Positive
5236 SPECTRUMTYPE=Centroid
5237 FORMULA=C10H19N5S
5238 INCHIKEY=IROINLKCQGIITA-UHFFFAOYSA-N
5239 INCHI=
5240 SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
5241 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5242 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5243 INSTRUMENTTYPE=LC-ESI-Orbitrap
5244 IONIZATION=ESI+
5245 LICENSE=CC BY-NC
5246 COMMENT=
5247 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'}
5248 NUM_PEAKS=15
5249 COMPOUND_NAME=Terbutryn
5250 RETENTION_TIME=4.990861
5251 PRECURSOR_MZ=242.1439
5252 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5273 IONMODE=Positive
5274 SPECTRUMTYPE=Centroid
5275 FORMULA=C10H7N3S
5276 INCHIKEY=WJCNZQLZVWNLKY-UHFFFAOYSA-N
5277 INCHI=
5278 SMILES=c1scc(n1)c1nc2c([nH]1)cccc2
5279 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5280 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5281 INSTRUMENTTYPE=LC-ESI-Orbitrap
5282 IONIZATION=ESI+
5283 LICENSE=CC BY-NC
5284 COMMENT=
5285 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'}
5286 NUM_PEAKS=7
5287 COMPOUND_NAME=Thiabendazole
5288 RETENTION_TIME=2.44406
5289 PRECURSOR_MZ=202.0437
5290 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5303 IONMODE=Positive
5304 SPECTRUMTYPE=Centroid
5305 FORMULA=C10H9N4ClS
5306 INCHIKEY=HOKKPVIRMVDYPB-UHFFFAOYSA-N
5307 INCHI=
5308 SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl
5309 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5310 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5311 INSTRUMENTTYPE=LC-ESI-Orbitrap
5312 IONIZATION=ESI+
5313 LICENSE=CC BY-NC
5314 COMMENT=
5315 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'}
5316 NUM_PEAKS=6
5317 COMPOUND_NAME=Thiacloprid
5318 RETENTION_TIME=4.159843
5319 PRECURSOR_MZ=253.0315
5320 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5332 IONMODE=Positive
5333 SPECTRUMTYPE=Centroid
5334 FORMULA=C8H10N5O3ClS
5335 INCHIKEY=NWWZPOKUUAIXIW-UHFFFAOYSA-N
5336 INCHI=
5337 SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
5338 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5339 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5340 INSTRUMENTTYPE=LC-ESI-Orbitrap
5341 IONIZATION=ESI+
5342 LICENSE=CC BY-NC
5343 COMMENT=
5344 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'}
5345 NUM_PEAKS=10
5346 COMPOUND_NAME=Thiamethoxam
5347 RETENTION_TIME=2.35524
5348 PRECURSOR_MZ=292.0273
5349 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5365 IONMODE=Positive
5366 SPECTRUMTYPE=Centroid
5367 FORMULA=C9H7N3S
5368 INCHIKEY=DQJCHOQLCLEDLL-UHFFFAOYSA-N
5369 INCHI=
5370 SMILES=Cc1cccc2c1n1cnnc1s2
5371 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5372 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5373 INSTRUMENTTYPE=LC-ESI-Orbitrap
5374 IONIZATION=ESI+
5375 LICENSE=CC BY-NC
5376 COMMENT=
5377 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'}
5378 NUM_PEAKS=10
5379 COMPOUND_NAME=Tricyclazole
5380 RETENTION_TIME=5.514598
5381 PRECURSOR_MZ=190.0439
5382 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5398 IONMODE=Positive
5399 SPECTRUMTYPE=Centroid
5400 FORMULA=C17H12N2OCl2
5401 INCHIKEY=NHOWDZOIZKMVAI-KRWDZBQOSA-N
5402 INCHI=
5403 SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5404 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5405 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5406 INSTRUMENTTYPE=LC-ESI-Orbitrap
5407 IONIZATION=ESI+
5408 LICENSE=CC BY-NC
5409 COMMENT=
5410 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'}
5411 NUM_PEAKS=60
5412 COMPOUND_NAME=Fenarimol
5413 RETENTION_TIME=6.876775
5414 PRECURSOR_MZ=331.0412
5415 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5481 IONMODE=Positive
5482 SPECTRUMTYPE=Centroid
5483 FORMULA=C19H17N4Cl
5484 INCHIKEY=RQDJADAKIFFEKQ-IBGZPJMESA-N
5485 INCHI=
5486 SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
5487 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5488 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5489 INSTRUMENTTYPE=LC-ESI-Orbitrap
5490 IONIZATION=ESI+
5491 LICENSE=CC BY-NC
5492 COMMENT=
5493 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'}
5494 NUM_PEAKS=9
5495 COMPOUND_NAME=Fenbuconazole
5496 RETENTION_TIME=7.045859
5497 PRECURSOR_MZ=337.1223
5498 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5513 IONMODE=Positive
5514 SPECTRUMTYPE=Centroid
5515 FORMULA=C16H8N5OCl2F
5516 INCHIKEY=IJJVMEJXYNJXOJ-UHFFFAOYSA-N
5517 INCHI=
5518 SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
5519 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5520 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5521 INSTRUMENTTYPE=LC-ESI-Orbitrap
5522 IONIZATION=ESI+
5523 LICENSE=CC BY-NC
5524 COMMENT=
5525 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'}
5526 NUM_PEAKS=22
5527 COMPOUND_NAME=Fluquinconazole
5528 RETENTION_TIME=7.093534
5529 PRECURSOR_MZ=376.0173
5530 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5558 IONMODE=Positive
5559 SPECTRUMTYPE=Centroid
5560 FORMULA=C16H13N3OF2
5561 INCHIKEY=JWUCHKBSVLQQCO-INIZCTEOSA-N
5562 INCHI=
5563 SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
5564 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5565 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5566 INSTRUMENTTYPE=LC-ESI-Orbitrap
5567 IONIZATION=ESI+
5568 LICENSE=CC BY-NC
5569 COMMENT=
5570 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'}
5571 NUM_PEAKS=11
5572 COMPOUND_NAME=Flutriafol
5573 RETENTION_TIME=5.240544
5574 PRECURSOR_MZ=302.1111
5575 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5592 IONMODE=Positive
5593 SPECTRUMTYPE=Centroid
5594 FORMULA=C11H8N2O
5595 INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N
5596 INCHI=
5597 SMILES=c1coc(c1)c1nc2c([nH]1)cccc2
5598 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5599 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5600 INSTRUMENTTYPE=LC-ESI-Orbitrap
5601 IONIZATION=ESI+
5602 LICENSE=CC BY-NC
5603 COMMENT=
5604 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'}
5605 NUM_PEAKS=15
5606 COMPOUND_NAME=Fuberidazole
5607 RETENTION_TIME=2.456748
5608 PRECURSOR_MZ=185.0715
5609 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5630 IONMODE=Positive
5631 SPECTRUMTYPE=Centroid
5632 FORMULA=C15H18N3OCl
5633 INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
5634 INCHI=
5635 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5636 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5637 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5638 INSTRUMENTTYPE=LC-ESI-Orbitrap
5639 IONIZATION=ESI+
5640 LICENSE=CC BY-NC
5641 COMMENT=
5642 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'}
5643 NUM_PEAKS=4
5644 COMPOUND_NAME=Cyproconazole_1
5645 RETENTION_TIME=6.138374
5646 PRECURSOR_MZ=292.122
5647 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5657 IONMODE=Positive
5658 SPECTRUMTYPE=Centroid
5659 FORMULA=C15H18N3OCl
5660 INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
5661 INCHI=
5662 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5663 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5664 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5665 INSTRUMENTTYPE=LC-ESI-Orbitrap
5666 IONIZATION=ESI+
5667 LICENSE=CC BY-NC
5668 COMMENT=
5669 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'}
5670 NUM_PEAKS=4
5671 COMPOUND_NAME=Cyproconazole_2
5672 RETENTION_TIME=6.36811
5673 PRECURSOR_MZ=292.1225
5674 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5684 IONMODE=Positive
5685 SPECTRUMTYPE=Centroid
5686 FORMULA=C15H19N3OCl2
5687 INCHIKEY=URDNHJIVMYZFRT-UHFFFAOYSA-N
5688 INCHI=
5689 SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
5690 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5691 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5692 INSTRUMENTTYPE=LC-ESI-Orbitrap
5693 IONIZATION=ESI+
5694 LICENSE=CC BY-NC
5695 COMMENT=
5696 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'}
5697 NUM_PEAKS=11
5698 COMPOUND_NAME=Diclobutrazol
5699 RETENTION_TIME=6.830443
5700 PRECURSOR_MZ=328.0983
5701 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5718 IONMODE=Positive
5719 SPECTRUMTYPE=Centroid
5720 FORMULA=C19H17N3O3Cl2
5721 INCHIKEY=BQYJATMQXGBDHF-UHFFFAOYSA-N
5722 INCHI=
5723 SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
5724 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5725 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5726 INSTRUMENTTYPE=LC-ESI-Orbitrap
5727 IONIZATION=ESI+
5728 LICENSE=CC BY-NC
5729 COMMENT=
5730 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'}
5731 NUM_PEAKS=13
5732 COMPOUND_NAME=Difenoconazole
5733 RETENTION_TIME=7.351549
5734 PRECURSOR_MZ=406.0727
5735 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5754 IONMODE=Positive
5755 SPECTRUMTYPE=Centroid
5756 FORMULA=C15H17N3OCl2
5757 INCHIKEY=FBOUIAKEJMZPQG-CQSZACIVSA-N
5758 INCHI=
5759 SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
5760 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5761 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5762 INSTRUMENTTYPE=LC-ESI-Orbitrap
5763 IONIZATION=ESI+
5764 LICENSE=CC BY-NC
5765 COMMENT=
5766 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'}
5767 NUM_PEAKS=52
5768 COMPOUND_NAME=Diniconazole
5769 RETENTION_TIME=6.999194
5770 PRECURSOR_MZ=326.0832
5771 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5829 IONMODE=Positive
5830 SPECTRUMTYPE=Centroid
5831 FORMULA=C17H13N3OClF
5832 INCHIKEY=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5833 INCHI=
5834 SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5835 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5836 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5837 INSTRUMENTTYPE=LC-ESI-Orbitrap
5838 IONIZATION=ESI+
5839 LICENSE=CC BY-NC
5840 COMMENT=
5841 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'}
5842 NUM_PEAKS=12
5843 COMPOUND_NAME=Epoxiconazole
5844 RETENTION_TIME=6.999194
5845 PRECURSOR_MZ=330.0806
5846 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5864 IONMODE=Positive
5865 SPECTRUMTYPE=Centroid
5866 FORMULA=C14H15N3O2Cl2
5867 INCHIKEY=DWRKFAJEBUWTQM-UHFFFAOYSA-N
5868 INCHI=
5869 SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5870 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5871 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5872 INSTRUMENTTYPE=LC-ESI-Orbitrap
5873 IONIZATION=ESI+
5874 LICENSE=CC BY-NC
5875 COMMENT=
5876 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'}
5877 NUM_PEAKS=10
5878 COMPOUND_NAME=Etaconazole
5879 RETENTION_TIME=6.802904
5880 PRECURSOR_MZ=328.0626
5881 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5897 IONMODE=Positive
5898 SPECTRUMTYPE=Centroid
5899 FORMULA=C11H19N3O
5900 INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N
5901 INCHI=
5902 SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C
5903 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5904 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5905 INSTRUMENTTYPE=LC-ESI-Orbitrap
5906 IONIZATION=ESI+
5907 LICENSE=CC BY-NC
5908 COMMENT=
5909 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'}
5910 NUM_PEAKS=32
5911 COMPOUND_NAME=Ethirimol
5912 RETENTION_TIME=2.246086
5913 PRECURSOR_MZ=210.1608
5914 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5952 IONMODE=Positive
5953 SPECTRUMTYPE=Centroid
5954 FORMULA=C14H17N3OCl2
5955 INCHIKEY=STMIIPIFODONDC-AWEZNQCLSA-N
5956 INCHI=
5957 SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5958 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5959 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5960 INSTRUMENTTYPE=LC-ESI-Orbitrap
5961 IONIZATION=ESI+
5962 LICENSE=CC BY-NC
5963 COMMENT=
5964 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'}
5965 NUM_PEAKS=16
5966 COMPOUND_NAME=Hexaconazole
5967 RETENTION_TIME=6.793731
5968 PRECURSOR_MZ=314.0833
5969 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
5991 IONMODE=Positive
5992 SPECTRUMTYPE=Centroid
5993 FORMULA=C18H24N3OCl
5994 INCHIKEY=QTYCMDBMOLSEAM-UHFFFAOYSA-N
5995 INCHI=
5996 SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5997 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5998 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
5999 INSTRUMENTTYPE=LC-ESI-Orbitrap
6000 IONIZATION=ESI+
6001 LICENSE=CC BY-NC
6002 COMMENT=
6003 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'}
6004 NUM_PEAKS=18
6005 COMPOUND_NAME=Ipconazole
6006 RETENTION_TIME=7.112235
6007 PRECURSOR_MZ=334.1694
6008 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6032 IONMODE=Positive
6033 SPECTRUMTYPE=Centroid
6034 FORMULA=C17H22N3OCl
6035 INCHIKEY=XWPZUHJBOLQNMN-UHFFFAOYSA-N
6036 INCHI=
6037 SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
6038 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6039 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6040 INSTRUMENTTYPE=LC-ESI-Orbitrap
6041 IONIZATION=ESI+
6042 LICENSE=CC BY-NC
6043 COMMENT=
6044 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'}
6045 NUM_PEAKS=13
6046 COMPOUND_NAME=Metconazole
6047 RETENTION_TIME=7.017605
6048 PRECURSOR_MZ=320.1538
6049 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6068 IONMODE=Positive
6069 SPECTRUMTYPE=Centroid
6070 FORMULA=C17H12N2OClF
6071 INCHIKEY=SAPGTCDSBGMXCD-KRWDZBQOSA-N
6072 INCHI=
6073 SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
6074 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6075 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6076 INSTRUMENTTYPE=LC-ESI-Orbitrap
6077 IONIZATION=ESI+
6078 LICENSE=CC BY-NC
6079 COMMENT=
6080 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'}
6081 NUM_PEAKS=59
6082 COMPOUND_NAME=Nuarimol
6083 RETENTION_TIME=6.452959
6084 PRECURSOR_MZ=315.0705
6085 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6150 IONMODE=Positive
6151 SPECTRUMTYPE=Centroid
6152 FORMULA=C15H20N3OCl
6153 INCHIKEY=RMOGWMIKYWRTKW-UONOGXRCSA-N
6154 INCHI=
6155 SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
6156 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6157 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6158 INSTRUMENTTYPE=LC-ESI-Orbitrap
6159 IONIZATION=ESI+
6160 LICENSE=CC BY-NC
6161 COMMENT=
6162 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'}
6163 NUM_PEAKS=22
6164 COMPOUND_NAME=Paclobutrazol
6165 RETENTION_TIME=6.358851
6166 PRECURSOR_MZ=294.1362
6167 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6195 IONMODE=Positive
6196 SPECTRUMTYPE=Centroid
6197 FORMULA=C13H15N3Cl2
6198 INCHIKEY=WKBPZYKAUNRMKP-JTQLQIEISA-N
6199 INCHI=
6200 SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
6201 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6202 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6203 INSTRUMENTTYPE=LC-ESI-Orbitrap
6204 IONIZATION=ESI+
6205 LICENSE=CC BY-NC
6206 COMMENT=
6207 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'}
6208 NUM_PEAKS=5
6209 COMPOUND_NAME=Penconazole
6210 RETENTION_TIME=6.747501
6211 PRECURSOR_MZ=284.0724
6212 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6223 IONMODE=Positive
6224 SPECTRUMTYPE=Centroid
6225 FORMULA=C15H17N3O2Cl2
6226 INCHIKEY=STJLVHWMYQXCPB-UHFFFAOYSA-N
6227 INCHI=
6228 SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
6229 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6230 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6231 INSTRUMENTTYPE=LC-ESI-Orbitrap
6232 IONIZATION=ESI+
6233 LICENSE=CC BY-NC
6234 COMMENT=
6235 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'}
6236 NUM_PEAKS=5
6237 COMPOUND_NAME=Propiconazole
6238 RETENTION_TIME=6.999194
6239 PRECURSOR_MZ=342.0777
6240 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6251 IONMODE=Positive
6252 SPECTRUMTYPE=Centroid
6253 FORMULA=C16H22N3OCl
6254 INCHIKEY=PXMNMQRDXWABCY-INIZCTEOSA-N
6255 INCHI=
6256 SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
6257 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6258 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6259 INSTRUMENTTYPE=LC-ESI-Orbitrap
6260 IONIZATION=ESI+
6261 LICENSE=CC BY-NC
6262 COMMENT=
6263 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'}
6264 NUM_PEAKS=15
6265 COMPOUND_NAME=Tebuconazole
6266 RETENTION_TIME=6.933391
6267 PRECURSOR_MZ=308.1532
6268 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6289 IONMODE=Positive
6290 SPECTRUMTYPE=Centroid
6291 FORMULA=C13H11N3OCl2F4
6292 INCHIKEY=LQDARGUHUSPFNL-QMMMGPOBSA-N
6293 INCHI=
6294 SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
6295 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6296 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6297 INSTRUMENTTYPE=LC-ESI-Orbitrap
6298 IONIZATION=ESI+
6299 LICENSE=CC BY-NC
6300 COMMENT=
6301 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'}
6302 NUM_PEAKS=6
6303 COMPOUND_NAME=Tetraconazole
6304 RETENTION_TIME=6.434036
6305 PRECURSOR_MZ=372.0302
6306 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6318 IONMODE=Positive
6319 SPECTRUMTYPE=Centroid
6320 FORMULA=C15H15N3OClF3
6321 INCHIKEY=HSMVPDGQOIQYSR-UHFFFAOYSA-N
6322 INCHI=
6323 SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
6324 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6325 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6326 INSTRUMENTTYPE=LC-ESI-Orbitrap
6327 IONIZATION=ESI+
6328 LICENSE=CC BY-NC
6329 COMMENT=
6330 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'}
6331 NUM_PEAKS=2
6332 COMPOUND_NAME=Triflumizole
6333 RETENTION_TIME=6.821252
6334 PRECURSOR_MZ=346.094
6335 COLLISION_ENERGY=
6336 278.05542 29552484.0
6337 346.09351 955540.0
6338 END IONS
6339
6340 BEGIN IONS
6341 SCANNUMBER=2549
6342 PRECURSORTYPE=[M+H]+
6343 IONMODE=Positive
6344 SPECTRUMTYPE=Centroid
6345 FORMULA=C17H20N3OCl
6346 INCHIKEY=PPDBOQMNKNNODG-QGZVFWFLSA-N
6347 INCHI=
6348 SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
6349 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6350 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6351 INSTRUMENTTYPE=LC-ESI-Orbitrap
6352 IONIZATION=ESI+
6353 LICENSE=CC BY-NC
6354 COMMENT=
6355 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'}
6356 NUM_PEAKS=59
6357 COMPOUND_NAME=Triticonazole
6358 RETENTION_TIME=6.793731
6359 PRECURSOR_MZ=318.1369
6360 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6425 IONMODE=Positive
6426 SPECTRUMTYPE=Centroid
6427 FORMULA=C43H69NO10
6428 INCHIKEY=KWVYSEWJJXXTEZ-GDMNSMANSA-N
6429 INCHI=
6430 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
6431 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6432 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6433 INSTRUMENTTYPE=LC-ESI-Orbitrap
6434 IONIZATION=ESI+
6435 LICENSE=CC BY-NC
6436 COMMENT=
6437 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'}
6438 NUM_PEAKS=21
6439 COMPOUND_NAME=Spinetoram L
6440 RETENTION_TIME=6.970665
6441 PRECURSOR_MZ=760.5021
6442 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6469 IONMODE=Positive
6470 SPECTRUMTYPE=Centroid
6471 FORMULA=C49H75NO13
6472 INCHIKEY=GCKZANITAMOIAR-XWVCPFKXSA-N
6473 INCHI=
6474 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
6475 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6476 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6477 INSTRUMENTTYPE=LC-ESI-Orbitrap
6478 IONIZATION=ESI+
6479 LICENSE=CC BY-NC
6480 COMMENT=
6481 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'}
6482 NUM_PEAKS=11
6483 COMPOUND_NAME=Emamectin benzoate
6484 RETENTION_TIME=6.999389
6485 PRECURSOR_MZ=886.5328
6486 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6503 IONMODE=Positive
6504 SPECTRUMTYPE=Centroid
6505 FORMULA=C20H33NO
6506 INCHIKEY=RYAUSSKQMZRMAI-ALOPSCKCSA-N
6507 INCHI=
6508 SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
6509 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6510 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6511 INSTRUMENTTYPE=LC-ESI-Orbitrap
6512 IONIZATION=ESI+
6513 LICENSE=CC BY-NC
6514 COMMENT=
6515 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'}
6516 NUM_PEAKS=14
6517 COMPOUND_NAME=Fenpropimorph
6518 RETENTION_TIME=4.613603
6519 PRECURSOR_MZ=304.2642
6520 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6540 IONMODE=Positive
6541 SPECTRUMTYPE=Centroid
6542 FORMULA=C21H24O4Cl2
6543 INCHIKEY=DTDSAWVUFPGDMX-UHFFFAOYSA-N
6544 INCHI=
6545 SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
6546 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6547 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6548 INSTRUMENTTYPE=LC-ESI-Orbitrap
6549 IONIZATION=ESI+
6550 LICENSE=CC BY-NC
6551 COMMENT=
6552 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'}
6553 NUM_PEAKS=3
6554 COMPOUND_NAME=Spirodiclofen
6555 RETENTION_TIME=7.279784
6556 PRECURSOR_MZ=411.1127
6557 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6566 IONMODE=Positive
6567 SPECTRUMTYPE=Centroid
6568 FORMULA=C41H65NO10
6569 INCHIKEY=SRJQTHAZUNRMPR-SFGMUSMWSA-N
6570 INCHI=
6571 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
6572 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6573 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6574 INSTRUMENTTYPE=LC-ESI-Orbitrap
6575 IONIZATION=ESI+
6576 LICENSE=CC BY-NC
6577 COMMENT=
6578 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'}
6579 NUM_PEAKS=24
6580 COMPOUND_NAME=Spinosad
6581 RETENTION_TIME=6.884336
6582 PRECURSOR_MZ=732.4695
6583 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6613 IONMODE=Positive
6614 SPECTRUMTYPE=Centroid
6615 FORMULA=C21H27NO5
6616 INCHIKEY=CLSVJBIHYWPGQY-UHFFFAOYSA-N
6617 INCHI=
6618 SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
6619 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6620 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6621 INSTRUMENTTYPE=LC-ESI-Orbitrap
6622 IONIZATION=ESI+
6623 LICENSE=CC BY-NC
6624 COMMENT=
6625 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'}
6626 NUM_PEAKS=25
6627 COMPOUND_NAME=Spirotetramat
6628 RETENTION_TIME=6.637813
6629 PRECURSOR_MZ=374.1972
6630 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6661 IONMODE=Positive
6662 SPECTRUMTYPE=Centroid
6663 FORMULA=C42H69NO10
6664 INCHIKEY=GOENIMGKWNZVDA-RWGFPKGXSA-N
6665 INCHI=
6666 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
6667 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6668 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6669 INSTRUMENTTYPE=LC-ESI-Orbitrap
6670 IONIZATION=ESI+
6671 LICENSE=CC BY-NC
6672 COMMENT=
6673 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'}
6674 NUM_PEAKS=19
6675 COMPOUND_NAME=Spinetoram J
6676 RETENTION_TIME=6.875065
6677 PRECURSOR_MZ=748.4996
6678 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6703 IONMODE=Positive
6704 SPECTRUMTYPE=Centroid
6705 FORMULA=C25H24N4F6
6706 INCHIKEY=IQVNEKKDSLOHHK-UHFFFAOYSA-N
6707 INCHI=
6708 SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
6709 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6710 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6711 INSTRUMENTTYPE=LC-ESI-Orbitrap
6712 IONIZATION=ESI+
6713 LICENSE=CC BY-NC
6714 COMMENT=
6715 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'}
6716 NUM_PEAKS=48
6717 COMPOUND_NAME=Hydramethylnon
6718 RETENTION_TIME=6.67979
6719 PRECURSOR_MZ=495.1986
6720 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6774 IONMODE=Positive
6775 SPECTRUMTYPE=Centroid
6776 FORMULA=C11H16N2O2
6777 INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6778 INCHI=
6779 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
6780 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6781 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6782 INSTRUMENTTYPE=LC-ESI-Orbitrap
6783 IONIZATION=ESI+
6784 LICENSE=CC BY-NC
6785 COMMENT=
6786 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'}
6787 NUM_PEAKS=5
6788 COMPOUND_NAME=Aminocarb_1
6789 RETENTION_TIME=0.8035756
6790 PRECURSOR_MZ=209.129
6791 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6802 IONMODE=Positive
6803 SPECTRUMTYPE=Centroid
6804 FORMULA=C11H16N2O2
6805 INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6806 INCHI=
6807 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
6808 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6809 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6810 INSTRUMENTTYPE=LC-ESI-Orbitrap
6811 IONIZATION=ESI+
6812 LICENSE=CC BY-NC
6813 COMMENT=
6814 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'}
6815 NUM_PEAKS=5
6816 COMPOUND_NAME=Aminocarb_2
6817 RETENTION_TIME=1.13997
6818 PRECURSOR_MZ=209.129
6819 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6830 IONMODE=Positive
6831 SPECTRUMTYPE=Centroid
6832 FORMULA=C9H20N2O2
6833 INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
6834 INCHI=
6835 SMILES=CCCOC(=NCCCN(C)C)O
6836 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6837 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6838 INSTRUMENTTYPE=LC-ESI-Orbitrap
6839 IONIZATION=ESI+
6840 LICENSE=CC BY-NC
6841 COMMENT=
6842 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'}
6843 NUM_PEAKS=2
6844 COMPOUND_NAME=Propamocarb_1
6845 RETENTION_TIME=0.7535679
6846 PRECURSOR_MZ=189.1603
6847 COLLISION_ENERGY=
6848 86.0966 201548.0
6849 102.05516 5038638.0
6850 END IONS
6851
6852 BEGIN IONS
6853 SCANNUMBER=1108
6854 PRECURSORTYPE=[M+H]+
6855 IONMODE=Positive
6856 SPECTRUMTYPE=Centroid
6857 FORMULA=C9H20N2O2
6858 INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
6859 INCHI=
6860 SMILES=CCCOC(=NCCCN(C)C)O
6861 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6862 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6863 INSTRUMENTTYPE=LC-ESI-Orbitrap
6864 IONIZATION=ESI+
6865 LICENSE=CC BY-NC
6866 COMMENT=
6867 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'}
6868 NUM_PEAKS=2
6869 COMPOUND_NAME=Propamocarb_2
6870 RETENTION_TIME=1.081971
6871 PRECURSOR_MZ=189.1603
6872 COLLISION_ENERGY=
6873 86.0966 107829.0
6874 102.05516 2507023.0
6875 END IONS
6876
6877 BEGIN IONS
6878 SCANNUMBER=711
6879 PRECURSORTYPE=[M+H]+
6880 IONMODE=Positive
6881 SPECTRUMTYPE=Centroid
6882 FORMULA=C11H15N3O2
6883 INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
6884 INCHI=
6885 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
6886 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6887 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6888 INSTRUMENTTYPE=LC-ESI-Orbitrap
6889 IONIZATION=ESI+
6890 LICENSE=CC BY-NC
6891 COMMENT=
6892 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'}
6893 NUM_PEAKS=13
6894 COMPOUND_NAME=Formetanate_1
6895 RETENTION_TIME=0.7730471
6896 PRECURSOR_MZ=222.1239
6897 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6916 IONMODE=Positive
6917 SPECTRUMTYPE=Centroid
6918 FORMULA=C11H15N3O2
6919 INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
6920 INCHI=
6921 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
6922 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6923 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6924 INSTRUMENTTYPE=LC-ESI-Orbitrap
6925 IONIZATION=ESI+
6926 LICENSE=CC BY-NC
6927 COMMENT=
6928 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'}
6929 NUM_PEAKS=15
6930 COMPOUND_NAME=Formetanate_2
6931 RETENTION_TIME=1.13043
6932 PRECURSOR_MZ=222.1239
6933 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6954 IONMODE=Positive
6955 SPECTRUMTYPE=Centroid
6956 FORMULA=C12H18N2O2
6957 INCHIKEY=YNEVBPNZHBAYOA-UHFFFAOYSA-N
6958 INCHI=
6959 SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
6960 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6961 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6962 INSTRUMENTTYPE=LC-ESI-Orbitrap
6963 IONIZATION=ESI+
6964 LICENSE=CC BY-NC
6965 COMMENT=
6966 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'}
6967 NUM_PEAKS=5
6968 COMPOUND_NAME=Mexacarbate
6969 RETENTION_TIME=1.682191
6970 PRECURSOR_MZ=223.1443
6971 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
6982 IONMODE=Positive
6983 SPECTRUMTYPE=Centroid
6984 FORMULA=C19H21N2OCl
6985 INCHIKEY=OGYFATSSENRIKG-UHFFFAOYSA-N
6986 INCHI=
6987 SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
6988 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6989 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
6990 INSTRUMENTTYPE=LC-ESI-Orbitrap
6991 IONIZATION=ESI+
6992 LICENSE=CC BY-NC
6993 COMMENT=
6994 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'}
6995 NUM_PEAKS=5
6996 COMPOUND_NAME=Monceren
6997 RETENTION_TIME=7.14553
6998 PRECURSOR_MZ=329.1426
6999 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
7010 IONMODE=Positive
7011 SPECTRUMTYPE=Centroid
7012 FORMULA=C16H16N2O4
7013 INCHIKEY=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
7014 INCHI=
7015 SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
7016 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
7017 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
7018 INSTRUMENTTYPE=LC-ESI-Orbitrap
7019 IONIZATION=ESI+
7020 LICENSE=CC BY-NC
7021 COMMENT=
7022 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'}
7023 NUM_PEAKS=3
7024 COMPOUND_NAME=Desmedipham
7025 RETENTION_TIME=6.430396
7026 PRECURSOR_MZ=301.1192
7027 COLLISION_ENERGY=
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 PRECURSORTYPE=[M+H]+
7036 IONMODE=Positive
7037 SPECTRUMTYPE=Centroid
7038 FORMULA=C16H16N2O4
7039 INCHIKEY=IDOWTHOLJBTAFI-UHFFFAOYSA-N
7040 INCHI=
7041 SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
7042 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
7043 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
7044 INSTRUMENTTYPE=LC-ESI-Orbitrap
7045 IONIZATION=ESI+
7046 LICENSE=CC BY-NC
7047 COMMENT=
7048 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'}
7049 NUM_PEAKS=2
7050 COMPOUND_NAME=Phenmedipham
7051 RETENTION_TIME=6.570995
7052 PRECURSOR_MZ=301.1185
7053 COLLISION_ENERGY=
7054 136.03947 2596929.0
7055 168.06587 7038054.0
7056 END IONS
7057