annotate test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp @ 1:872d8040f713 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a

NAME: Acephate
SCANNUMBER: 1161
RETENTIONTIME: 1.232997
PRECURSORMZ: 184.0194
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C4H10NO3PS
INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
INCHI: 
SMILES: COP(=O)(N=C(O)C)SC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
90.09368	1128
93.11512	1241
95.10279	1118
101.31465	1152
102.90688	1322
103.98039	1201
112.01607	12289
112.99994	38027
115.00399	1634
124.98121	922
128.97701	9208
132.57193	1350
135.84808	1428
142.99275	16419
147.94205	1750
173.5094	2353

NAME: Carbaryl
SCANNUMBER: 2257
RETENTIONTIME: 5.259445
PRECURSORMZ: 202.0863
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H11NO2
INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc2c1cccc2)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 1
145.06491	1326147	"Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"

NAME: Dicrotophos
SCANNUMBER: 1516
RETENTIONTIME: 2.025499
PRECURSORMZ: 238.0844
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H16NO5P
INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
112.074	102027
112.07591	9070987	"Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
127.01563	3230337	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
193.02605	7897744	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
238.08437	2973124	"Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"

NAME: Dimethoate
SCANNUMBER: 1865
RETENTIONTIME: 2.866696
PRECURSORMZ: 230.0072
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO3PS2
INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(CSP(=S)(OC)OC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
88.0219	548446	"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
124.98233	183861	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
142.99275	722053	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
156.95422	80792	"Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
170.97	1426256	"Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
197.98123	240915	"Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
198.96501	5415933	"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
230.00722	497851	"Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"

NAME: Dimethomorph
SCANNUMBER: 3852
RETENTIONTIME: 7.060486
PRECURSORMZ: 388.1316
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H22NO4Cl
INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
INCHI: 
SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
114.05532	468862	"Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
125.01571	886745	"Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99484	4138370	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
155.0705	425164	"Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
165.05519	15513399	"Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
165.06543	350695
195.08057	386226	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
215.0262	490061	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
223.07544	702025	"Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
227.02576	230514	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
229.04225	216308	"Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
235.07555	241142	"Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
238.09914	1323577	"Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
242.04929	2449236
243.02142	891584	"Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
257.03726	578874	"Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
258.04443	3232295
266.0943	358273	"Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
270.04492	608851
273.06772	3866006	"Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
286.03912	483547
301.06311	4060551	"Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"

NAME: Methamidophos
SCANNUMBER: 1009
RETENTIONTIME: 1.153307
PRECURSORMZ: 142.0089
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C2H8NO2PS
INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
INCHI: 
SMILES: COP(=O)(SC)N
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
98.00042	37721
109.98272	71172	"Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
112.01607	2867923
127.99321	75837	"Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"

NAME: Mevinphos
SCANNUMBER: 1924
RETENTIONTIME: 2.876307
PRECURSORMZ: 225.0525
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H13O6P
INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
INCHI: 
SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
99.04416	295529	"Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
127.01563	1960973	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
193.02605	1150190	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
225.05209	101872	"Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"

NAME: Omethoate
SCANNUMBER: 1246
RETENTIONTIME: 1.33423
PRECURSORMZ: 214.0303
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO4PS
INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(CSP(=O)(OC)OC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
104.01654	86844	"Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
124.98233	194375	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
127.01563	4696021	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
128.97701	47970	"Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
142.99275	4310988	"Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"

NAME: Temephos
SCANNUMBER: 5447
RETENTIONTIME: 7.736881
PRECURSORMZ: 466.9978
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H20O6P2S3
INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
124.98233	218400	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
125.00596	124192	"Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
127.01563	590561	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
139.02167	79978	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
139.05467	105470	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.95975	428071	"Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
142.99275	7482486	"Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
154.99849	619650	"Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
157.00861	365474	"Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
171.02641	502869	"Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
172.03448	151150
183.02695	176056	"Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
184.03453	206568
187.02121	240339	"Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
199.02151	245544	"Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
200.02902	385101
201.03729	198527	"Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
211.03268	88063	"Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
215.01689	538632	"Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
217.03214	259530	"Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
218.98798	87371	"Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
219.02972	94609	"Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
230.99336	108101	"Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
232.03233	244260
233.00958	88058	"Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
247.02538	224924	"Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
248.03291	127038
261.98486	132283
262.99268	185876	"Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
264.00052	186556
278.98856	208891	"Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
293.00336	81563	"Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
293.99384	84250
294.96494	87413	"Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
296.99844	481380	"Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
298.0065	151600
311.01453	119733	"Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
313.01282	181581	"Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
327.99893	299098
341.00787	2218540	"Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
342.01566	293721
356.03104	227870
357.03922	75786	"Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
387.9765	125383

NAME: Trichlorfon
SCANNUMBER: 1625
RETENTIONTIME: 2.242985
PRECURSORMZ: 256.9308
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C4H8O4Cl3P
INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
INCHI: 
SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
93.01007	104589
97.00512	72293	"Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
112.99994	32292	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
127.01563	3150219	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"

NAME: Vamidothion
SCANNUMBER: 2002
RETENTIONTIME: 2.914602
PRECURSORMZ: 288.0491
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H18NO4PS2
INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
INCHI: 
SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
118.03215	464396	"Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
146.06366	10321336	"Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
288.04907	1456244	"Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"

NAME: Aldicarb sulfone
SCANNUMBER: 1209
RETENTIONTIME: 1.483623
PRECURSORMZ: 223.075
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N2O4S
INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
86.06018	763151	"Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
106.03234	330646	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
120.04782	16624	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
148.03964	11931
148.04301	1170924	"Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
166.05334	738329	"Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
208.9567	12192
223.06381	99297
223.07454	90546	"Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"

NAME: Benfuracarb
SCANNUMBER: 4766
RETENTIONTIME: 7.163228
PRECURSORMZ: 411.1956
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H30N2O5S
INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
90.03748	30498	"Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
102.00096	69259	"Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
109.02874	31641	"Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
111.08049	29319	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
112.07591	44046	"Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
115.05431	43630	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.07085	30236	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
125.00558	53990	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
133.0649	58728	"Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
137.05998	23811	"Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
143.04921	51685	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
144.05734	107852
149.04198	61180	"Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
153.0369	175741	"Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
158.11797	70456	"Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
161.06012	99721	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.0676	971826	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
167.01654	45521	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
167.05246	131346	"Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
171.0114	23364	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
177.03709	172641	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
195.04765	2265269	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"

NAME: Butoxycarboxim
SCANNUMBER: 1209
RETENTIONTIME: 1.483623
PRECURSORMZ: 223.075
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N2O4S
INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
INCHI: 
SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
86.06018	763151	"Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
106.03234	330646	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
120.04782	16624	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
148.03964	11931
148.04301	1170924	"Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
166.05334	738329	"Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
208.9567	12192
223.06381	99297
223.07454	90546	"Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"

NAME: Furathiocarb
SCANNUMBER: 4928
RETENTIONTIME: 7.19165
PRECURSORMZ: 383.1642
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26N2O5S
INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
87.02665	170322	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
90.03748	426298	"Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
91.05442	232061	"Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04954	175219	"Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
97.01102	504855	"Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
105.0702	848188	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04936	404555	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
107.08593	329012	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
109.02874	370826	"Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
109.0651	289619	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
111.0808	200502	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
115.05464	651489	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06246	367386	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.07032	300497	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07793	135317
121.06524	216247	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.03665	593314	"Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
123.04434	862460	"Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
125.00596	4842440	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
131.04935	572523	"Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
133.0649	1461373	"Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
134.01871	277355
134.07285	254631	"Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
135.08093	991426	"Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
137.05998	186090	"Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
139.02167	356706	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
139.05775	475631	"Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
143.04967	427124	"Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
144.05734	1163702
145.0649	273080	"Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
146.07314	822073	"Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.04451	460929	"Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
147.08089	234097	"Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
149.00584	154496	"Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
149.04247	1446405	"Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
149.06004	3536863	"Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
153.00082	192002	"Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
153.0374	1282857	"Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
161.06012	1492726	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.0676	9461931	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
163.07562	216378	"Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
164.08348	6924294	"Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
165.09103	228313	"Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
167.01654	354658	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
167.05304	10929155	"Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
171.0114	128914	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
177.03709	3978125	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
180.02414	213051
195.04765	11849349	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"

NAME: Methabenzthiazuron
SCANNUMBER: 3333
RETENTIONTIME: 6.711947
PRECURSORMZ: 222.0702
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N3OS
INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
92.0498	456372	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
109.01102	367319	"Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
123.01394	375280
124.02193	2568680	"Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
132.06825	123566
150.02492	9399192
163.03316	152108	"Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
165.04836	9598566	"Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"

NAME: Tebuthiuron
SCANNUMBER: 1984
RETENTIONTIME: 4.241355
PRECURSORMZ: 229.1121
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H16N4OS
INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
88.0219	230604	"Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
89.01719	2030070	"Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
101.04233	435137	"Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
116.0279	20609154	"Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
141.04826	319289	"Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
142.04346	1851694	"Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
156.05936	1133851	"Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
157.06721	6762498
172.09081	12592908	"Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"

NAME: Thidiazuron
SCANNUMBER: 2185
RETENTIONTIME: 4.909884
PRECURSORMZ: 221.0497
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H8N4OS
INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccccc1)Nc1cnns1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
92.04957	154355	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
94.0652	188105
95.04929	172328	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.0123	2547264	"Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
105.04477	127605	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464	76344	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
127.99126	615346	"Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"

NAME: Ethiofencarb
SCANNUMBER: 2307
RETENTIONTIME: 5.074083
PRECURSORMZ: 226.09
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
INCHI: 
SMILES: CCSCc1ccccc1OC(=NC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
95.04929	42106	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
105.04477	32913
107.04936	243964	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
120.08101	4266	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
134.0966	5759	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
147.93529	2678

NAME: Methiocarb
SCANNUMBER: 2724
RETENTIONTIME: 6.352629
PRECURSORMZ: 226.0899
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
121.06488	799606	"Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
122.07284	96691	"Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
169.06853	4882474	"Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
226.08951	145633	"Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"

NAME: Carbofuran
SCANNUMBER: 1753
RETENTIONTIME: 4.14677
PRECURSORMZ: 222.1128
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H15NO3
INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
91.05442	804154	"Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04929	737907	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
105.03379	225770	"Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
105.04506	153330
111.04436	105844	"Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
119.04944	164758	"Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
119.0857	227890	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.04434	10121862	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
137.05997	448261	"Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
147.08089	104307	"Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"

NAME: Chloroxuron
SCANNUMBER: 4866
RETENTIONTIME: 6.824893
PRECURSORMZ: 291.09
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H15N2O2Cl
INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
94.04169	27706	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
98.99973	58512	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
106.06546	243512	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
118.06519	562204	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.07315	45536	"Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
120.081	78773	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
126.99488	83528	"Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
128.06239	310868	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.01042	87060	"Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
139.00583	288886	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
145.0649	99810	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.06033	24021	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
147.06796	35662	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
149.01559	36207	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
152.00261	21619
154.06534	101982	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065	198243	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
155.07309	108829	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
163.03091	1196885	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
163.08679	138657	"Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
164.09476	19883
168.05711	61850
173.50755	33783
175.03131	42262	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
182.05989	34322	"Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
183.06813	160230	"Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
190.04181	279261	"Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
191.02574	49125	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
211.06313	28451	"Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
218.03699	1977628	"Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
219.04449	20961	"Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
233.15379	75598
246.03224	40845	"Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
249.18484	96150

NAME: Chlortoluron
SCANNUMBER: 2586
RETENTIONTIME: 5.193264
PRECURSORMZ: 213.0795
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13N2OCl
INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
89.03883	57032	"Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
95.04929	125786	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.04461	17062	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
98.99973	31149	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
104.04956	355337	"Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
105.04477	72262	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.05748	49060	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
113.01541	282031	"Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
125.01533	380427	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
132.04463	44913	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
133.05254	86668	"Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
140.02612	1662428	"Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
153.02165	91587	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
168.02145	83345	"Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"

NAME: Cycluron
SCANNUMBER: 2273
RETENTIONTIME: 5.00998
PRECURSORMZ: 199.1809
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H22N2O
INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=NC1CCCCCCC1)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
89.07108	1303776	"Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
111.11694	18709	"Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
147.92079	14411
147.93768	15209

NAME: Diethofencarb
SCANNUMBER: 3582
RETENTIONTIME: 6.124817
PRECURSORMZ: 268.1547
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H21NO4
INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
INCHI: 
SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
152.07103	98482	"Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
180.06563	117586	"Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
180.10194	441784	"Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
198.0762	507187	"Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
208.09682	172166	"Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
226.10776	6612320	"Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
268.15411	115526	"Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"

NAME: Diflubenzuron
SCANNUMBER: 5619
RETENTIONTIME: 6.959446
PRECURSORMZ: 311.0396
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9N2O2ClF2
INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
141.01498	340685	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
158.04167	9035608	"Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
311.03952	2283440	"Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"

NAME: Diuron
SCANNUMBER: 3192
RETENTIONTIME: 5.711479
PRECURSORMZ: 233.0248
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N2OCl2
INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
123.99487	30141	"Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00295	82231	"Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
132.96072	233186	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
151.03258	25890
152.99777	66942
159.97182	940217	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
172.96721	73012	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
187.96654	38425	"Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"

NAME: Dioxacarb
SCANNUMBER: 1320
RETENTIONTIME: 2.808769
PRECURSORMZ: 224.092
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1ccccc1C1OCCO1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
95.04929	26554	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
123.04434	805609	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
162.05486	264649	"Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
167.07042	1519113	"Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
208.95668	21966
224.12801	18664

NAME: Bendiocarb
SCANNUMBER: 1667
RETENTIONTIME: 4.036841
PRECURSORMZ: 224.092
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
109.02843	576717	"Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
167.07042	2075283	"Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
224.092	50305	"Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
224.12801	22894

NAME: Fenobucarb
SCANNUMBER: 2735
RETENTIONTIME: 5.279047
PRECURSORMZ: 208.1339
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
INCHI: 
SMILES: CCC(c1ccccc1OC(=NC)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
95.04929	2304002	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
151.1118	339052	"Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
152.07103	1283617	"Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
208.13309	261671	"Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
208.15242	67196

NAME: Flufenoxuron
SCANNUMBER: 7794
RETENTIONTIME: 7.258582
PRECURSORMZ: 489.044
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H11N2O3ClF6
INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
140.03102	198040	"Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
141.01498	8731300	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
141.02489	125031
158.04167	5469943	"Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
306.03055	226666	"Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
326.76685	460767
328.76389	301405
407.68225	401379
409.68002	103253

NAME: Fluometuron
SCANNUMBER: 1879
RETENTIONTIME: 4.295248
PRECURSORMZ: 233.0903
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N2OF3
INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
133.02617	72647	"Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
140.03056	412576	"Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
141.02579	30382	"Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
145.02599	1001995	"Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
148.03093	43335
160.03375	16242
160.037	1435798	"Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
163.0365	19807	"Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
168.02554	576288	"Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
173.03194	272722	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
173.50755	34131
178.04784	113811	"Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
188.03226	109696	"Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
192.06305	82452	"Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"

NAME: Forchlorfenuron
SCANNUMBER: 3521
RETENTIONTIME: 6.068144
PRECURSORMZ: 248.0593
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H10N3OCl
INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
93.04498	1144138	"Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
94.06544	222850	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
111.05567	15214406	"Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
129.02182	20609304	"Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
137.03458	1954463
155.00107	2962225	"Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"

NAME: 3-Hydroxycarbofuran
SCANNUMBER: 1109
RETENTIONTIME: 2.534817
PRECURSORMZ: 238.1075
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H15NO4
INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
INCHI: 
SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
135.08051	61121	"Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
163.07562	1270756	"Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
181.08611	3459316	"Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
207.06541	67306	"Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
208.95668	38515
220.09669	446913	"Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
238.10802	398788	"Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"

NAME: Indoxacarb
SCANNUMBER: 7519
RETENTIONTIME: 7.23968
PRECURSORMZ: 528.0795
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17N3O7ClF3
INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
INCHI: 
SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 38
104.04956	303700	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
127.04175	99545	"Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
128.06201	117126	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
132.04463	290691	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
134.0237	264912	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
137.0152	94534	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
142.06526	75186	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
149.01559	214826	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.0106	1405054	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
155.06065	232073	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
160.05058	254333	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
162.01057	1521152	"Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
163.01862	86648	"Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
163.03091	132653	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
164.02652	208730	"Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
165.03412	90438	"Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
167.0258	357529	"Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
168.02145	1690027	"Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
174.99464	101678	"Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
177.01054	92638	"Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
177.03394	231314	"Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
179.02611	358184	"Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
180.02089	413839	"Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
182.03682	119810	"Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
189.02151	643960	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
190.00526	1446936	"Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
190.04744	486518	"Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
194.03688	93119	"Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
195.02061	551503	"Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
203.01863	7362278	"Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
204.00897	308332	"Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
207.02065	269934	"Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
208.01628	221573	"Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
215.04312	81774	"Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
217.01668	489943	"Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
218.04218	536326	"Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
219.03232	457473	"Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
223.01553	87858	"Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"

NAME: Iprovalicarb
SCANNUMBER: 3798
RETENTIONTIME: 6.291288
PRECURSORMZ: 321.218
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H28N2O3
INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
INCHI: 
SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
116.07085	2061421	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
117.10262	213026	"Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
119.0857	8088768	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
144.06569	976637	"Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
158.11795	349762	"Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
161.09248	110448	"Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
186.11298	1809182	"Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
203.13902	3619220	"Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
321.21719	658523	"Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"

NAME: Isoproturon
SCANNUMBER: 2221
RETENTIONTIME: 4.953308
PRECURSORMZ: 207.1494
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H18N2O
INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
91.05442	804905	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.04957	254047	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	33128	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
93.07003	116103	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06519	63492
95.04929	164116	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
103.05439	51947	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.0621	43995	"Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
105.04477	78368	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.06991	101627	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
106.06517	86652	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.08415	19657
107.08563	575392	"Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
108.08108	26529	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651	34575	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
115.05431	109513	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06998	312366	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06519	123299	"Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
119.0606	36796	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
119.07315	606574	"Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
120.04464	242145	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
132.08089	72884	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
134.0966	1730390	"Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
137.09615	58215	"Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
147.0919	129941	"Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
162.09142	42617	"Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
165.10242	74899	"Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"

NAME: Linuron
SCANNUMBER: 3991
RETENTIONTIME: 6.428301
PRECURSORMZ: 249.0202
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N2O2Cl2
INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
INCHI: 
SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
123.99524	160993	"Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00295	934482	"Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
126.01085	53171	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
127.0187	34132	"Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
132.96072	2098030	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.96875	42332
142.00574	58394	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
153.02165	907640	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
154.02942	31975
159.97182	1453641	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
160.97951	1564652	"Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
165.02161	76894	"Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
167.0009	34764	"Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
173.98759	32777	"Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
181.0168	457538	"Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
182.02429	570846
216.99352	182540	"Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"

NAME: Metobromuron
SCANNUMBER: 2948
RETENTIONTIME: 5.555997
PRECURSORMZ: 259.0081
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11N2O2Br
INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
INCHI: 
SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
90.03403	60649	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
91.04183	2389714	"Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04957	214805	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	47461	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
110.06014	105724	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
119.0606	1438162	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.06829	52547
131.06062	84354	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
142.94916	1281698	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
147.05553	745419	"Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
148.06332	717928
169.95995	3654354	"Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
170.96819	2866842
183.97557	70285	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
226.98169	352678	"Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"

NAME: Monolinuron
SCANNUMBER: 2345
RETENTIONTIME: 5.086284
PRECURSORMZ: 215.0587
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11N2O2Cl
INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
INCHI: 
SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
90.03403	245033	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
91.04183	266487	"Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
92.0498	149734	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	65470	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
98.99973	5081895	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.00744	171810
119.0606	1725493	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.06829	76212
126.01085	4292995	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
127.01831	4179362	"Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
131.06062	91755	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
140.02657	95768	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
141.02174	52283	"Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
147.05553	873918	"Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
148.06332	1071865
183.03224	448058	"Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"

NAME: Fenoxycarb
SCANNUMBER: 6056
RETENTIONTIME: 7.007411
PRECURSORMZ: 302.1392
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
88.03963	3398675	"Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
116.07085	7870537	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
256.09756	3714539	"Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
302.13986	4154405	"Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"

NAME: Fenuron
SCANNUMBER: 1173
RETENTIONTIME: 2.603287
PRECURSORMZ: 165.1026
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H12N2O
INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=Nc1ccccc1)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
90.94795	13666
92.04957	465012	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	10288	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.0478	10698
95.04929	620773	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
104.96333	7099
105.04477	391134	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464	89335	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"

NAME: Isoprocarb
SCANNUMBER: 2001
RETENTIONTIME: 4.552796
PRECURSORMZ: 194.1181
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2
INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1ccccc1C(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
95.04929	1741248	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
137.09615	1255669	"Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
152.07103	658146	"Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
194.11743	393850	"Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"

NAME: Pyraclostrobin
SCANNUMBER: 8910
RETENTIONTIME: 7.421628
PRECURSORMZ: 388.107
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H18N3O4Cl
INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
INCHI: 
SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
162.0554	983545	"Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
163.06332	1950324	"Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
164.07108	4818863	"Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
194.08186	23217608	"Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
296.05423	282175
296.05969	5986147	"Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
324.05402	1024635	"Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
356.07611	701579
356.08151	2958382	"Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
357.08807	317478
388.10776	6476718	"Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"

NAME: Siduron_1
SCANNUMBER: 3358
RETENTIONTIME: 5.922128
PRECURSORMZ: 233.1652
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20N2O
INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
INCHI: 
SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
92.0498	933541	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	170423	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06544	14211722	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04929	2073643	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
97.10134	599721	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
105.04506	1075144	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464	1602718	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
137.07117	1760320	"Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"

NAME: Siduron_2
SCANNUMBER: 3451
RETENTIONTIME: 6.048454
PRECURSORMZ: 233.1654
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20N2O
INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
INCHI: 
SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
92.04957	227079	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	48287	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06519	3308508
95.04929	491391	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
97.10134	147324	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
105.04477	331107	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464	414038	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
137.07117	494688	"Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"

NAME: Thiobencarb
SCANNUMBER: 6489
RETENTIONTIME: 7.094566
PRECURSORMZ: 258.0717
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16NOClS
INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
INCHI: 
SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
89.03883	1114558	"Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
98.99973	585236	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
125.01533	28327212	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"

NAME: Triflumuron
SCANNUMBER: 5946
RETENTIONTIME: 6.978649
PRECURSORMZ: 359.0412
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H10N2O3ClF3
INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
113.01541	658622	"Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
129.01042	138249	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
138.011	140957	"Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
138.99484	9851099	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.00452	474854
156.02116	3353307	"Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
178.04784	200379	"Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"

NAME: Propham
SCANNUMBER: 3629
RETENTIONTIME: 6.134321
PRECURSORMZ: 180.1022
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13NO2
INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
INCHI: 
SMILES: CC(OC(=Nc1ccccc1)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
91.05442	8291	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.0575	2806	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.04929	8647	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.04461	67785	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
97.02845	206258
105.0335	4841
105.04477	6538
106.02882	185730	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
109.02843	2611	"Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
117.0574	2236	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
124.03935	187312	"Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
134.0237	14609	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
152.0343	3135

NAME: Propoxur
SCANNUMBER: 1562
RETENTIONTIME: 3.894733
PRECURSORMZ: 210.1129
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO3
INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1ccccc1OC(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
93.03366	11976	"Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
111.04436	1112660	"Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
153.09126	254920	"Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
168.06589	785437	"Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
199.97662	26875
210.11256	38244	"Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"

NAME: Neburon
SCANNUMBER: 4942
RETENTIONTIME: 6.834164
PRECURSORMZ: 275.0721
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16N2OCl2
INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
88.11217	614563
114.09161	31817	"Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
123.99487	30163	"Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00258	66386	"Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
127.01831	315476	"Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
132.96072	198326	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
152.99777	149347
159.97182	1502459	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
161.98734	127589	"Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
172.9666	45053	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
173.50816	20256
187.96652	106090	"Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"

NAME: Pirimicarb
SCANNUMBER: 1410
RETENTIONTIME: 2.886323
PRECURSORMZ: 239.1508
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H18N4O2
INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
85.07622	1062158	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
94.05271	17085
109.07641	1234692	"Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
123.0557	18419	"Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
124.06345	155955
137.07117	726268	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
138.0789	659866
139.08681	37108	"Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
150.10287	446134	"Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
152.08211	433568	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
166.09756	38582	"Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577	250650
168.11327	14402	"Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
180.11363	53047	"Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
182.12914	1046026	"Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
195.16029	68565	"Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"

NAME: Promecarb
SCANNUMBER: 3089
RETENTIONTIME: 5.65392
PRECURSORMZ: 208.1339
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
109.0651	1911986	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
151.1118	3833728	"Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
208.13309	173991	"Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"

NAME: Ametryn
SCANNUMBER: 2984
RETENTIONTIME: 4.38309
PRECURSORMZ: 228.1282
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H17N5S
INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
INCHI: 
SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
85.05116	494786	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273	2410460	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05421	57071
96.05572	4102907	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746	125646	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619	527391	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
113.08218	433234	"Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279	3479269	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761	1659836	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
140.09331	43027	"Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
144.05919	1428619	"Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04967	1355067	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
184.06534	61690	"Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
186.08095	4152044	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
228.12772	94575	"Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"

NAME: Azoxystrobin
SCANNUMBER: 7002
RETENTIONTIME: 6.9269
PRECURSORMZ: 404.1249
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17N3O5
INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
INCHI: 
SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 46
120.04499	298934	"Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
129.04543	475852	"Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
130.0406	263606	"Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
133.05293	386291	"Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
134.06076	1413032	"Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
141.04556	164042	"Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
143.06114	793237	"Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
145.02927	438571	"Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
145.0527	469026	"Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
155.06116	174099	"Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
156.04523	1265874	"Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
169.04019	657911	"Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
170.04799	171763
171.03239	360415
171.05582	571918	"Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
172.03992	1796369	"Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
173.04782	282353
177.05542	349400	"Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
182.04868	292236
182.0724	305597	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
183.05617	4029271	"Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
199.05089	723420	"Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
200.03506	1025293	"Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
201.04263	1807636
201.06636	510108	"Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
210.04311	1974682
210.0668	342264	"Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
211.05078	355209	"Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
216.06657	1168439	"Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
246.07988	182890
272.0834	1282380	"Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
273.06769	795436	"Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
273.0907	1168355	"Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
274.07443	221912
275.08304	260482	"Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
287.08322	453884	"Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
288.06744	172169	"Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
300.07855	1244681	"Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
301.08551	3241347	"Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
312.07855	219216	"Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
315.10245	205186	"Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
316.10916	292099	"Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
328.07382	3766201	"Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
329.08087	15964814	"Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
344.10461	2718360	"Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
372.10004	167044	"Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"

NAME: Benalaxyl
SCANNUMBER: 7850
RETENTIONTIME: 7.079875
PRECURSORMZ: 326.1756
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23NO3
INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
INCHI: 
SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
91.05441	11560916	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.0702	367839	"Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.06546	647312	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
120.081	385637	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.08883	11501126	"Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
122.09673	517871	"Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
133.08878	546024	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
148.11217	23207426	"Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"

NAME: Boscalid
SCANNUMBER: 6328
RETENTIONTIME: 6.811709
PRECURSORMZ: 343.0408
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12N2OCl2
INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
96.04461	588528	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
111.99506	131288	"Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
112.03961	562594
114.01087	183518	"Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
130.00558	256565	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
139.99011	1220289	"Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
152.06248	66998
216.08105	60699	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
227.07349	93814
228.08148	96430	"Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
229.08876	93365
230.03716	77307	"Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
238.04195	58994	"Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
242.08464	181011
243.09259	680474	"Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
244.09969	317520
253.07672	424600	"Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
254.08458	657164
264.05807	118437	"Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
270.07944	187992
271.08762	5868577	"Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
272.09424	5476461
279.0686	68522	"Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
289.05276	1245064	"Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
305.04871	107573	"Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
306.05643	72921
307.06335	2958245	"Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"

NAME: Carbetamide
SCANNUMBER: 2756
RETENTIONTIME: 3.923062
PRECURSORMZ: 237.1238
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16N2O3
INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
INCHI: 
SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
85.07622	86855	"Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
100.07591	86451	"Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
118.08654	1614784	"Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
120.04464	757563	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
126.01047	99599
138.05496	54640	"Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
144.06567	88684	"Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
164.0705	45687	"Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
192.0659	2143350	"Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
237.07993	102575
237.09068	314588
237.12401	187935	"Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"

NAME: Carfentrazone ethyl
SCANNUMBER: 6914
RETENTIONTIME: 6.898515
PRECURSORMZ: 412.045
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H14N3O3Cl2F3
INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
INCHI: 
SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 75
87.03558	102938	"Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
92.03108	108928	"Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
140.99028	93612	"Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
168.00159	290200	"Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
168.98535	256214	"Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
169.00954	280404	"Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
169.99326	139258	"Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
176.0387	59605	"Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
176.96758	2472383	"Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
183.0123	267100	"Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
183.99632	81664	"Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
186.01216	91455	"Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
194.98845	136592	"Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
195.99637	326492	"Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
197.00471	52605	"Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
201.9623	154634	"Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
203.97847	447264	"Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
204.96245	1832179	"Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
206.02895	92544	"Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
207.03662	171674	"Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
209.02803	384802	"Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
209.99982	113563	"Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
211.00719	472507	"Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
212.01517	66934	"Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
213.00288	312895	"Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
214.01096	51013	"Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
215.02534	55407	"Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
220.9915	95557	"Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
221.97609	58129	"Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
222.00006	181469	"Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
223.00748	74723	"Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
223.9912	1241221	"Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
226.03568	99992	"Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
227.98999	56867	"Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
228.9734	154659	"Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
228.99759	849754	"Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
229.9576	291454	"Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
230.96507	364210	"Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
231.97353	309882	"Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
232.98094	634253	"Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
233.00957	190835	"Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
233.99303	64478	"Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
236.01566	50291	"Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
239.00291	79639	"Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
240.99757	4112806	"Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
242.00581	1279056	"Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
246.98367	100821	"Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
248.98016	83634	"Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
248.9865	48588	"Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
249.9944	112801	"Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
251.02658	84213	"Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
252.03403	720952	"Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
256.96869	464576	"Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
257.95212	120792	"Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
258.96021	600062	"Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
261.00433	486923	"Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
268.00449	56951	"Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
268.99277	70677	"Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
270.00082	107703	"Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
270.98462	439596	"Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
274.97897	367619	"Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
276.97476	4577284	"Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
280.02945	127558	"Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
282.0246	396042	"Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
284.96323	117220	"Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
288.01102	1894072	"Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
290.03122	319337	"Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
298.97946	85527	"Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
302.03137	2921622	"Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
303.0383	181158	"Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
316.00662	372285	"Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
318.00153	484008	"Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
320.04153	58056	"Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
338.00775	410316	"Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
345.99677	2618042	"Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"

NAME: Chlorantraniliprole
SCANNUMBER: 5260
RETENTIONTIME: 6.589343
PRECURSORMZ: 481.9785
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H14N5O2BrCl2
INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
283.92297	5735542	"Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
450.93774	4907420	"Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
463.96796	71876	"Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
481.97949	1501231	"Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"

NAME: Clofentezine
SCANNUMBER: 9818
RETENTIONTIME: 7.397017
PRECURSORMZ: 303.0207
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H8N4Cl2
INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
92.0498	44376	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
102.03414	382179	"Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
120.04463	495630
130.04021	2783936	"Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
138.01057	2494447	"Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"

NAME: Cyprodinil
SCANNUMBER: 5584
RETENTIONTIME: 6.669806
PRECURSORMZ: 226.1346
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H15N3
INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
INCHI: 
SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 68
89.03882	250501	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05441	2917894	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0498	1832571	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
92.06236	327913	"Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
93.0575	7935048	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06544	551055	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04928	1106686
104.04984	578815	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
105.04505	751939	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
106.06546	3348979	"Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
107.07314	366893	"Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
108.06842	996581
108.08108	5293585	"Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
109.0761	435067	"Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
110.06014	373109
115.0543	340655	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497	1136768	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574	936588	"Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
118.05279	3491518	"Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
118.06519	1243941	"Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
119.06059	3591314	"Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
123.09197	364628	"Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
124.07606	563904
130.06528	192669	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.06062	1377516	"Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
132.06825	1932161
133.07642	3211678	"Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
134.06033	753709
142.06525	584454	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068	1778669	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307	279220	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
144.05594	191195	"Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
144.08099	2104332	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.07616	882365	"Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
149.07127	251299
156.06825	169085	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
157.0762	329957	"Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
158.0838	181590	"Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
159.09198	963940	"Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
165.06998	303199	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.06058	287846	"Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
167.07332	1087973
168.06824	523675	"Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
168.08109	896186	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
169.07619	575896	"Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
170.0843	204211
171.09184	238779	"Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
181.07629	410526	"Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
182.08427	540213	"Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
182.09682	243307	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
183.07944	619682
183.09206	583441	"Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
184.08746	1461784	"Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
185.10789	904319	"Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
191.07323	180652
193.07642	1237200	"Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
194.08405	2240403
196.08698	270421	"Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
197.09528	430359
198.10313	664506	"Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
199.11044	212040
207.0918	1191559	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
208.10004	666594
209.10754	1644491	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
210.10275	4134248	"Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
211.11086	699261
224.1181	912227	"Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
226.13422	16374867	"Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"

NAME: Cyromazine_1
SCANNUMBER: 614
RETENTIONTIME: 0.7250975
PRECURSORMZ: 167.1043
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H10N6
INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
INCHI: 
SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
85.05116	569181	"Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
108.05576	364390	"Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
110.0462	49797	"Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
125.08251	178192	"Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
127.07288	24861	"Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
139.07271	33973	"Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
150.0777	7345	"Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
151.07292	35146	"Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
167.10403	54669	"Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"

NAME: Cyromazine_2
SCANNUMBER: 946
RETENTIONTIME: 1.057777
PRECURSORMZ: 167.1043
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H10N6
INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
INCHI: 
SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
85.05095	323769
100.08693	5287
108.05576	223896	"Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
110.0462	30873	"Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
112.06189	4105	"Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
125.08213	95867	"Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
127.07288	11228	"Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
139.07271	22781	"Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
150.0777	3986	"Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
151.07292	16833	"Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
155.01868	3272
167.10403	33800	"Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"

NAME: Dimoxystrobin
SCANNUMBER: 7508
RETENTIONTIME: 7.042906
PRECURSORMZ: 327.1716
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H22N2O3
INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
INCHI: 
SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
89.03882	267042	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05465	1177860	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05786	587003
106.06546	63219	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
116.0497	4287725	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574	207058	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.06553	62777	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
121.06523	72575	"Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
121.08883	992075	"Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
122.09238	613096
134.06033	559976	"Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
135.08092	79495	"Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
148.07639	58182	"Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
148.11266	1671042	"Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
149.10986	53924
149.11572	1649040
178.0778	129475	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
180.08119	207313	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
193.10162	104706	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.09711	110382	"Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
195.10469	223024	"Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
221.09647	105352	"Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
222.09152	46935	"Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
222.10396	66419
223.09956	719508

NAME: Fenazaquin
SCANNUMBER: 11226
RETENTIONTIME: 7.977267
PRECURSORMZ: 307.1813
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H22N2O
INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
91.05441	199112	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
103.05439	73599	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04984	64148	"Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
105.0702	917430	"Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
117.06997	181158	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.0857	712865	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
121.10135	76811	"Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
130.02905	143777	"Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
131.08598	2116571	"Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
133.10155	485868	"Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
145.10149	85536	"Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
146.10915	4833104	"Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
147.05551	4215618	"Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
161.13255	3701806	"Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"

NAME: Fenhexamid
SCANNUMBER: 5614
RETENTIONTIME: 6.679342
PRECURSORMZ: 302.0717
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17NO2Cl2
INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
95.01299	111399	"Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
97.10134	4001007	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
142.00574	470488	"Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
143.0134	1124724	"Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
177.98218	162637	"Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
302.0708	49250	"Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"

NAME: Fenpyroximate
SCANNUMBER: 10879
RETENTIONTIME: 7.825895
PRECURSORMZ: 422.2081
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H27N3O4
INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
INCHI: 
SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 90
91.04206	117996	"Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
91.05465	106024	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
92.0498	87696	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
93.05774	260654	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
94.04169	108699	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04953	62385	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
95.06073	350683	"Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
96.06861	923552	"Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
104.04984	232471	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
106.06546	218843	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.02439	77423	"Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
107.04966	430579	"Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
109.04004	148437	"Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
110.0716	266167	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.05566	267693	"Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
112.06348	143921
113.07121	165810	"Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
117.05774	475621	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.06553	207059	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
121.0638	98676
121.07632	211577	"Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
122.07175	1015735	"Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
123.05569	588803	"Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
124.05084	136544	"Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
129.05762	234973	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
130.06567	646047	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
131.06102	64470	"Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
131.07352	162979	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
132.04504	124496	"Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
132.06866	204911
135.04469	1656891	"Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
136.05099	82782	"Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
137.05911	95506
138.06671	5569473	"Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
139.0507	103856	"Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
141.05769	86459	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.05298	63910
142.0657	196862	"Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
143.06068	233150	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
143.07355	214610	"Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
144.0448	925002	"Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
144.06847	64229	"Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
144.08099	258802	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.0527	116335	"Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
145.06537	86828	"Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
145.07661	796518	"Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
146.06033	143788	"Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
146.08401	227348	"Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
155.04976	327910	"Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
155.06065	279544	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06877	75745	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
157.05295	67758
157.0614	631707	"Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
157.0762	440265	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
158.06033	63862	"Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
158.08434	1135306	"Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
159.06828	1092296	"Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
159.09198	191557	"Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
160.07613	68662	"Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
169.07677	248853	"Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
170.06049	475510	"Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
170.0843	65958
171.05582	124587	"Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
171.09184	186652	"Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
172.07626	63322	"Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
172.08717	90299	"Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
173.07166	613565	"Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
174.07939	186701	"Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
174.10281	124566	"Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
183.0555	60224	"Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
185.0714	282332	"Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
186.05576	83272	"Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
186.10275	837404	"Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
187.08711	307005	"Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
187.11115	179545
188.08208	68182	"Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
188.09454	56664	"Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
189.10245	172485	"Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
197.0715	161124	"Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
198.07919	265419
199.07426	148687
199.08707	368116	"Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
200.08215	638373	"Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
201.10309	239504	"Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
202.09793	790032	"Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
214.09836	4878472	"Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
215.10576	1548726
230.09335	285190	"Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
231.10078	772223
366.14682	271014	"Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"

NAME: Flonicamid
SCANNUMBER: 1609
RETENTIONTIME: 1.603478
PRECURSORMZ: 230.054
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6N3OF3
INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
INCHI: 
SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
98.04052	1513015	"Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
101.01998	130358	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
126.03515	270418	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
128.0309	1130827	"Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
129.03873	894240
134.04785	187862
135.03584	106359	"Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
136.04333	85854
140.03102	72212	"Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
144.02579	576288	"Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
146.02148	1739781	"Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
147.02966	723489
148.03722	5717933	"Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
153.04604	178370	"Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
155.04199	750642	"Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
156.02586	62411	"Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
164.03217	431199	"Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
174.01654	1374723	"Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
175.0481	152887	"Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
176.0318	1685318	"Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
183.0369	1014810	"Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
203.04269	761411	"Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"

NAME: Fluoxastrobin
SCANNUMBER: 7721
RETENTIONTIME: 7.061409
PRECURSORMZ: 459.0882
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H16N4O5ClF
INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
INCHI: 
SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 85
90.03426	262008	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
93.0339	81235	"Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
95.04953	126363	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
104.04984	132927	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
105.04505	96553	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
106.02911	119639	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
111.04436	132213	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
118.05279	109270	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
119.03689	143696	"Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
120.04464	501451	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
122.04026	150489	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
129.01041	330269	"Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
129.04503	292390	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
130.02905	326516	"Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
130.04021	649052	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
132.04463	118853	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
134.04034	93930	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
138.011	2207225	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
138.99483	184424	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00627	992155	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
144.03229	102927	"Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
145.04005	956703	"Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
150.03526	1178492	"Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
151.00616	106379	"Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
154.04019	85122	"Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
157.04028	88434	"Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
159.036	96008	"Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
160.02722	141264	"Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
160.04352	103289
161.03488	323066	"Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
162.03548	140596	"Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
162.04268	203634	"Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
162.0554	114359	"Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
163.00633	194952	"Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
163.05046	168483	"Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
164.03441	768408	"Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
168.00159	464518	"Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
170.03549	190735	"Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
175.03069	390492	"Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
176.0387	156295	"Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
178.02998	1064297	"Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
179.00104	397625	"Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
183.99632	171687	"Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
188.03847	7591765	"Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
188.05785	92062
189.04591	91704	"Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
190.04181	129380
191.02574	180590	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
202.04166	121581	"Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
205.04123	347646	"Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
205.06093	241613	"Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
214.00674	231209	"Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
214.0412	97985	"Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
216.05721	78878	"Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
218.03612	98376	"Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
223.00748	102872	"Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
223.9912	115573	"Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
225.05933	90781	"Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
228.04449	112509	"Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
229.02827	136264	"Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
230.03622	724472	"Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
240.04454	142077	"Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
241.05283	128789	"Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
244.05261	88750	"Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
246.0312	274116	"Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
251.06181	83031	"Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
252.06947	77596	"Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
255.03178	103007	"Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
257.04721	91609	"Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
266.01273	226670	"Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
274.06223	117152	"Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
277.06509	115503	"Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
278.07285	221625	"Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
279.05734	137186	"Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
280.06467	243149	"Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
304.0531	127719	"Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
306.0679	3047910	"Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
313.04251	87383	"Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
315.03339	303129	"Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
318.06851	266951	"Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
331.0636	304000	"Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
340.02972	444209	"Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
342.04449	118004	"Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
367.03973	216560	"Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
383.03424	104628	"Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"

NAME: Flutolanil
SCANNUMBER: 3979
RETENTIONTIME: 6.193638
PRECURSORMZ: 324.1214
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H16NO2F3
INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
INCHI: 
SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
111.04436	4020810	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
121.03985	3392917
130.02905	2402830	"Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
145.02599	877135	"Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
166.06538	168609	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
173.02094	3306207	"Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
194.0601	203214	"Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
214.06641	383897	"Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
222.05511	217155	"Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
242.05533	161728
242.06139	15929322	"Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
262.06796	878870	"Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"

NAME: Furalaxyl
SCANNUMBER: 3970
RETENTIONTIME: 6.193638
PRECURSORMZ: 302.1392
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
INCHI: 
SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 1
95.01299	22120298	"Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"

NAME: Imazalil
SCANNUMBER: 2732
RETENTIONTIME: 3.913752
PRECURSORMZ: 297.0566
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H14N2OCl2
INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
INCHI: 
SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
102.04659	83349	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
109.0761	370634	"Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
122.99966	169161	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
129.07021	173674	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
137.01562	175055	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.02319	151710
141.0703	676682	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
149.01559	103927	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344	201572
158.97626	8128112	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03893	173925
172.99223	1736974	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
175.03131	122074	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
176.0387	901695
186.97179	139839	"Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
200.98682	142186	"Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
255.00883	411510	"Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"

NAME: Imidacloprid
SCANNUMBER: 2109
RETENTIONTIME: 3.079668
PRECURSORMZ: 256.0602
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N5O2Cl
INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
INCHI: 
SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
99.05553	45726	"Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
105.04505	49039	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
106.06546	54345	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.06065	64812	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
113.00283	42520	"Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
119.04804	44604
119.06059	69901	"Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
120.05593	48869	"Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
126.01085	269914	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
127.01869	53555	"Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
128.02625	263416	"Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
131.06062	65155	"Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
132.05562	39478	"Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
133.06364	158210
133.076	126641	"Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
134.07159	138270	"Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
141.02173	133666	"Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
146.05891	66316
146.0717	317182	"Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
147.06651	418911	"Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
148.08702	165957	"Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
158.07153	211685	"Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
159.06667	39062	"Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
159.07906	265140
166.01717	43422	"Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
167.03738	137027	"Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
173.08266	507123	"Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
174.09048	481291
175.09782	2784924	"Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
180.03256	49532	"Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
181.02791	160573	"Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
191.09306	100802	"Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
194.04849	73037	"Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
208.05171	91411
209.05724	1316587
209.05885	3531093	"Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"

NAME: Mandipropamid
SCANNUMBER: 7168
RETENTIONTIME: 6.964275
PRECURSORMZ: 412.1314
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22NO4Cl
INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
INCHI: 
SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
204.10207	530532	"Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
328.11053	16472820	"Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
356.10495	7175862	"Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
412.04471	215694
412.13226	2828841	"Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"

NAME: Mepanipyrim
SCANNUMBER: 7089
RETENTIONTIME: 6.936112
PRECURSORMZ: 224.1185
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13N3
INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
INCHI: 
SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 102
89.03882	517274	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.03403	2492239	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
91.04182	279822	"Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
91.05441	689902	"Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
92.0498	1156467	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	1581720	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.04169	907699
94.06544	4247548	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04928	7648441
96.04461	836099
104.04984	9863130	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
105.04505	4799141	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
105.05748	280682	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
106.05285	481449
106.06546	21345988	"Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
107.06065	1636304	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
107.07314	792818	"Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
115.05464	3041902	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497	1214108	"Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
117.0574	623912	"Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.05279	352181	"Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
118.06553	2089902	"Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.06059	6016274	"Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
121.07632	4716914	"Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
122.06017	546355
124.07606	570495
128.04958	351035	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
128.06239	268794	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.04503	342815	"Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
129.05762	223642	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
129.07021	809903	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.04021	505143	"Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
130.05293	226615
130.06528	631733	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.06062	6745162	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
132.06825	1922003
139.05466	759207	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.08679	888214
140.0497	2660486	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769	432867	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.06525	4535240	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068	6551342	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307	827696	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
146.06033	239932
146.0717	582762	"Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
147.07945	1981982
149.07127	472905
152.06248	907036
153.06992	747588	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.06532	634466	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065	477098	"Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
156.06825	343240	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
156.08081	938982	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
157.0762	689823	"Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
157.08888	215289
158.08434	241364	"Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
159.09198	967686	"Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
160.07613	1334605
165.05745	274138
166.06538	1659086	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
167.06058	783829	"Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
167.07332	1978108
168.06824	5290008	"Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
168.08109	220063	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
169.06438	286507
169.07619	592750	"Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
170.0968	225887	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
178.06569	490619	"Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
179.06082	272597	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
179.07304	1573880
180.08119	4503916	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
181.07629	4276790	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
181.08871	558180
182.08427	8178091	"Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
182.09682	299282	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
183.07944	1118528
183.09206	3652070	"Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
184.08746	3084619	"Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
184.09952	366883	"Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
185.0714	378043
190.06572	671329	"Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
191.06046	256444	"Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
191.07323	287427
192.06876	5238670
193.07642	340761	"Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
194.0717	335171	"Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
194.08405	455850
195.09225	1664615	"Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
196.0995	1003846
197.09528	319437
197.10789	734438	"Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
205.07669	7605397	"Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
206.08452	12079029
207.0798	627312
207.0918	5892684	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
208.08714	6327165	"Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
208.09923	895713
209.09537	7619410
221.09558	532629
222.10307	5281894	"Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
223.11121	2054946
224.119	13923746	"Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"

NAME: Dinotefuran
SCANNUMBER: 1471
RETENTIONTIME: 1.502809
PRECURSORMZ: 203.1141
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N4O3
INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
INCHI: 
SMILES: CN=C(NN(=O)=O)NCC1COCC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
87.07939	212770
100.0872	147065	"Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
101.09495	14292
112.08705	103076	"Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
113.09509	522233
114.10273	536607	"Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
127.11057	50518
128.11842	69200	"Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
129.08989	1106553
129.12611	128089
157.12112	345152
173.11627	46987
203.11415	399504	"Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"

NAME: Metaflumizone
SCANNUMBER: 8648
RETENTIONTIME: 7.19479
PRECURSORMZ: 507.1251
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H16N4O2F6
INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
INCHI: 
SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 33
89.03882	112603	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
92.0498	159120	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	96261	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
110.06045	137716	"Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
116.0497	2188022	"Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
128.04958	82526	"Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
159.04192	72170	"Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
171.04201	111513	"Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
174.05289	67561	"Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
176.03242	127986	"Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
177.04025	145377	"Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
178.04784	4081576	"Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
190.065	44917	"Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
191.07323	105042	"Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
204.02695	55744	"Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
218.08452	1276107
219.09236	53088	"Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
220.05638	42611	"Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
221.05324	329863	"Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
233.05731	59799	"Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
238.06659	64784	"Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
240.06252	447032	"Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
245.07082	222043	"Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
247.06392	273902	"Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
247.06705	1414469	"Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
260.0687	348712	"Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
267.07318	2569566	"Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
273.06406	84541	"Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
273.07617	78440	"Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
286.07156	143270
287.07932	2154516	"Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
288.0871	575359
330.08609	207585	"Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"

NAME: Metalaxyl
SCANNUMBER: 3592
RETENTIONTIME: 5.550616
PRECURSORMZ: 280.1547
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H21NO4
INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
INCHI: 
SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
91.05441	81742	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.06991	446715	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
117.0574	85397	"Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.06519	181419	"Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.0857	203031	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.081	86040	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.08883	168662	"Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
130.06528	459915	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.0731	294735	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08089	1629425	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08878	1053467	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
134.09659	2186175	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
144.08099	390383	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.08881	2412390	"Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
146.09682	729220	"Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
147.10434	123350
148.11217	2255058	"Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
150.09151	223495	"Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
158.0966	105904	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
160.11201	8036024	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
162.12798	1800051	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
164.10716	139534	"Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
192.13879	614235	"Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
220.13348	136200	"Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"

NAME: Myclobutanil
SCANNUMBER: 4181
RETENTIONTIME: 6.259462
PRECURSORMZ: 289.1221
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N4Cl
INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
INCHI: 
SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
89.03882	46919	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.99973	29039	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
115.05431	84807	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06212	93918	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01308	47666
125.01533	2894088	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
128.04958	45144	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
130.06528	66651	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
137.01562	42490	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
149.01559	47429	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.0106	90969	"Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
151.03107	531808	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
153.06992	32172	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
164.02652	222253	"Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
166.04185	38601	"Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
168.09337	31175
175.03131	41390	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
178.04208	93247	"Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"

NAME: Oxadixyl
SCANNUMBER: 3029
RETENTIONTIME: 4.402048
PRECURSORMZ: 279.1344
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18N2O4
INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
INCHI: 
SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
102.05517	448694	"Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
132.08089	139055	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08878	111093	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
160.07613	49235	"Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
192.10234	94587	"Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
219.11325	4470994	"Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
279.13367	216370	"Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"

NAME: Prochloraz
SCANNUMBER: 7968
RETENTIONTIME: 7.089308
PRECURSORMZ: 376.0388
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H16N3O2Cl3
INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
INCHI: 
SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
265.95453	2776909	"Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
308.00125	53942956	"Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
376.03964	3704219	"Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"

NAME: Prometon_1
SCANNUMBER: 2214
RETENTIONTIME: 3.185351
PRECURSORMZ: 226.1667
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
INCHI: 
SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1248785	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511	7693232	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	2045746	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
97.03974	2776563	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
99.06665	1175450	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	9824308	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	496522	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	223643	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
114.06643	4195590	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
128.08185	3094754	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761	783556	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
142.07253	19868644	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881	278497	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12296676	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	1858746	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"

NAME: Prometon_2
SCANNUMBER: 2376
RETENTIONTIME: 3.288845
PRECURSORMZ: 226.1663
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
INCHI: 
SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1795800	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511	4360152	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	3992152	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
97.03974	3296917	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
99.06665	489124	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	11922340	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	311190	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	143123	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
113.0825	152844	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
114.06643	5615716	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
125.0461	170765	"Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
127.09787	169642	"Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
128.08185	4145137	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112	167032
138.07761	953215	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
142.07253	8482599	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755	208846	"Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
168.0881	343548	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12923365	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	137608	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615	243943	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"

NAME: Pymetrozine
SCANNUMBER: 1328
RETENTIONTIME: 1.373368
PRECURSORMZ: 218.1044
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N5O
INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 2
96.04461	383408	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
105.04506	15166273	"Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"

NAME: Pyracarbolid
SCANNUMBER: 3243
RETENTIONTIME: 4.72542
PRECURSORMZ: 218.1182
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15NO2
INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
92.04956	222486
95.04928	559755	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
97.02871	2882447	"Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
97.06489	514552	"Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
105.04477	279492
107.04936	2653095	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
115.03907	949155
125.05998	14590636	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"

NAME: Pyrimethanil
SCANNUMBER: 3684
RETENTIONTIME: 5.598423
PRECURSORMZ: 200.1186
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13N3
INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
INCHI: 
SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
91.05441	269141	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0498	1006183	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	798806	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.04928	864623
105.04505	538940	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
107.06065	6806452	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
115.05464	651194	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497	189558	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574	297627	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.05279	470418	"Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
118.06519	941436	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.06059	1862863	"Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
125.07124	2658422
129.07021	373721	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.06062	510426	"Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
132.08089	163131	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
139.05466	180641	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.0497	332716	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769	348146	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.06525	1271766	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068	2584610	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307	643411	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
154.06532	150404	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065	150810	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06825	358067	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
156.08081	843618	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
158.08434	235445	"Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
158.0966	250403	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
159.09198	1057014	"Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
166.06538	692025	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
167.07332	885398
168.06824	6869380	"Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
173.10771	334158	"Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
173.50755	193551
181.07629	2021052	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
182.08163	471666
182.08427	7602030	"Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
183.09206	8147444	"Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
184.08679	232595	"Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
185.09505	609372
198.10313	499158	"Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
199.11044	154902
200.11862	13352280	"Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"

NAME: Pyriproxyfen
SCANNUMBER: 10159
RETENTIONTIME: 7.483148
PRECURSORMZ: 322.1441
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19NO3
INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
INCHI: 
SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
91.05465	1995486	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04953	2794273	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
96.04461	57722984	"Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
105.04505	1487815
105.0702	2138528	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05464	2166874	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04944	13154060	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
128.06239	2789226	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021	18069414	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
133.06531	2250340	"Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
134.07285	5007071	"Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
141.07028	4802710	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
153.07043	578116	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
155.06065	601649
157.06509	3489445	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
170.07298	834102
181.06517	682957	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
185.05991	13867037	"Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
186.06801	602621
194.07315	653455	"Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
199.07576	804230	"Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"

NAME: Mepronil
SCANNUMBER: 5448
RETENTIONTIME: 6.63015
PRECURSORMZ: 270.1492
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO2
INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
INCHI: 
SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
91.05465	4818532	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
107.04936	268915	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
108.0449	232011	"Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
109.0651	1528311	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
111.04436	177960	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
119.04979	16405699	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
119.0592	353581
136.03949	166339	"Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"

NAME: Spiroxamine_2
SCANNUMBER: 3190
RETENTIONTIME: 4.628222
PRECURSORMZ: 298.2747
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
INCHI: 
SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
100.11219	10585697	"Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
102.09142	415934	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
126.12786	286929	"Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
144.13857	10367585	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"

NAME: Tebufenpyrad
SCANNUMBER: 8797
RETENTIONTIME: 7.223254
PRECURSORMZ: 334.1692
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24N3OCl
INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
INCHI: 
SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
90.01088	682936	"Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
91.05441	694638	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.0702	2926113	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08593	482744	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
117.02172	17275010	"Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
117.06997	1213127	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.0857	4335492	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
130.02946	271510	"Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
131.08559	179894	"Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.09351	4494128	"Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
145.05318	15327344	"Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
145.10149	224176	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11679	8812113	"Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
171.03239	1499108	"Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
188.05853	456215	"Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
200.05861	396435	"Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
334.16821	933979	"Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"

NAME: Terbumeton_1
SCANNUMBER: 2214
RETENTIONTIME: 3.185351
PRECURSORMZ: 226.1667
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
INCHI: 
SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1248785	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511	7693232	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	2045746	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974	2776563	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665	1175450	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	9824308	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	496522	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	223643	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
114.06643	4195590	"Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
128.08185	3094754	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761	783556	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253	19868644	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881	278497	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12296676	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	1858746	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"

NAME: Terbumeton_2
SCANNUMBER: 2376
RETENTIONTIME: 3.288845
PRECURSORMZ: 226.1663
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
INCHI: 
SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1795800	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511	4360152	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	3992152	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974	3296917	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665	489124	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	11922340	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	311190	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	143123	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825	152844	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
114.06643	5615716	"Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
125.0461	170765	"Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
127.09787	169642	"Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
128.08185	4145137	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112	167032
138.07761	953215	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253	8482599	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755	208846	"Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
168.0881	343548	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12923365	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	137608	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615	243943	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"

NAME: Triadimefon
SCANNUMBER: 4753
RETENTIONTIME: 6.495691
PRECURSORMZ: 294.101
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16N3O2Cl
INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
INCHI: 
SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
91.05441	220380	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.03366	110759	"Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
94.04145	226678	"Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04928	293143	"Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
98.99973	2161492	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
103.03109	47635	"Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
105.04505	158971	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
107.04936	77343	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
109.0651	56624	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
110.03504	91263	"Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
110.99978	78358	"Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
111.04436	239293	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
113.0154	1133437	"Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
119.04944	129126	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.06059	60561	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.05734	170448	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.03985	123630	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
125.01533	88037	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
126.99488	4331208	"Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
127.03099	234800	"Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
129.01041	2984985	"Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
133.10155	53571	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
137.01562	52817	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
139.00583	1903109	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
141.0105	4051184	"Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
146.07265	75724	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
147.08089	154110	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
155.02592	1609516	"Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
159.02092	270169	"Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
161.09631	105167	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
173.50877	58953
175.07544	124355	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
190.09877	46793	"Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
197.073	124633	"Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"

NAME: Trifloxystrobin
SCANNUMBER: 8085
RETENTIONTIME: 7.117416
PRECURSORMZ: 409.1378
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19N2O4F3
INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
INCHI: 
SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
89.03905	311273	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05465	552137	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.07049	281496	"Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
116.05004	3644672	"Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
117.05774	1059431	"Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
118.06553	996646	"Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
119.04944	261371	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
130.06567	752094	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
131.07352	3968814	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
132.04504	549533	"Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
132.08128	1313192	"Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
134.06033	476020	"Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
145.02644	9201794	"Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
146.06033	1786913	"Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
147.06844	435652	"Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
161.0475	625467
163.03706	449951	"Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
173.03255	3885334	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
186.05302	16153518	"Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
206.08214	362046	"Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"

NAME: Zoxamide
SCANNUMBER: 7511
RETENTIONTIME: 7.042906
PRECURSORMZ: 336.0327
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16Cl3NO2
INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
INCHI: 
SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
122.99966	189624	"Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
158.97681	2350836	"Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.99211	84080	"Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
176.98717	132424	"Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
186.97179	7551578	"Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
186.98138	1310863
203.99802	105210	"Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"

NAME: Quinoxyfen
SCANNUMBER: 10658
RETENTIONTIME: 7.693292
PRECURSORMZ: 308.0046
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H8NOCl2F
INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
INCHI: 
SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 28
113.04024	951160	"Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
123.00003	519051	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
123.03591	2234640
133.05254	505534	"Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
150.01109	1173838	"Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
162.01112	4388227	"Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
168.02145	1536952	"Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
178.01723	957090
183.97221	586345	"Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
184.97952	1042789	"Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
196.98022	34758736	"Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
209.06372	991608
210.0717	743797	"Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
212.97452	543051
213.98238	16892596	"Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
217.02182	350576	"Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
219.02536	368183	"Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
225.03487	908834
237.05934	2476225
238.06659	390133	"Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
244.03317	3467599	"Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
245.04095	5069296
253.02917	653474
254.03786	417640	"Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
272.02798	14312807	"Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
280.00934	1380984	"Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
287.99789	1053238	"Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
308.00415	16622164	"Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"

NAME: Rotenone
SCANNUMBER: 10564
RETENTIONTIME: 7.674882
PRECURSORMZ: 395.1498
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22O6
INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
INCHI: 
SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 118
91.05441	20240	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
94.04169	8976	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04953	15733	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
96.05724	5644	"Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
103.05439	9409	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.04505	12948
105.0702	18947	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04936	14407	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
108.05726	28276	"Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
109.0651	27746	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
115.05464	7748	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
118.04178	6690	"Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
119.04944	11358	"Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
119.0857	16350	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06523	31422	"Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
122.03665	11422	"Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
123.04434	5563	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
124.05232	66924	"Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
125.05998	10770	"Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
128.06239	12472	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021	21798	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.04935	9618	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.05725	6374	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
133.02864	9569	"Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
133.06488	59218	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
135.04427	48791	"Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
135.08092	12734	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.05228	31669	"Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
137.05997	22461	"Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
139.07579	190263	"Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
141.07028	6275	"Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
142.07797	14608
143.08594	13615	"Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
144.05733	5067
145.0649	8486	"Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
147.04451	61525	"Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
147.08089	94625	"Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
148.0522	39063	"Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
149.02341	19610	"Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
149.06003	21143	"Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
150.06783	16274	"Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
151.03905	10391	"Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
151.07541	203001	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
152.04688	7942	"Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
152.06248	13044
153.05467	9160	"Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
155.0705	50109	"Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
155.08604	5247	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
157.06509	11481	"Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
157.10156	7250	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
159.0446	58047	"Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
160.05222	12860	"Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
161.02338	80194	"Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
161.0601	108267	"Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
161.09631	10911	"Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
162.0676	99660	"Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
163.03929	24087	"Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
163.07561	12092	"Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
164.04738	8000	"Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
165.05518	11042	"Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
165.06599	31937
165.09103	67666	"Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
167.03391	16070	"Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
167.07042	68033	"Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
167.08607	14650
169.06497	20549	"Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
170.07298	47466
171.0444	8000	"Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
171.08104	35499	"Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
173.06004	17137	"Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
174.06767	6932	"Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
175.03938	17059	"Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
175.07544	21766	"Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
176.04684	21189	"Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
177.05479	232262	"Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
178.05867	5911
178.0625	25475	"Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
179.07047	162479	"Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
181.04948	12121	"Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
183.08076	4979	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
185.05991	48654	"Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
185.09641	26209	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
187.03905	10827	"Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
188.04747	5292
189.05499	13091	"Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
189.09126	53174	"Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
191.07039	460509	"Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
192.07661	134602
192.07805	420800
193.04977	5384	"Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
193.0865	52606	"Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
195.08057	343831	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
197.05963	10859	"Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
198.06796	244073	"Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
199.07576	11375	"Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
201.09085	5454	"Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
203.07065	271508	"Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
205.0499	11121	"Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
211.07547	11767	"Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
213.05545	8031	"Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
213.09134	496635	"Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
219.06538	18652	"Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
220.07301	15899
223.07542	20667	"Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
226.06303	9493	"Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
229.08595	8069	"Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
241.08595	34858	"Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
309.07611	9652	"Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
319.09708	7916	"Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
321.11215	19786	"Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
331.09756	10399	"Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
333.11328	6140	"Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
334.08463	6723
335.12769	6532	"Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
337.1073	11225	"Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
347.091	7782	"Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
349.10764	9303	"Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
377.13797	5836	"Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"

NAME: Secbumeton_1
SCANNUMBER: 2214
RETENTIONTIME: 3.185351
PRECURSORMZ: 226.1667
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
INCHI: 
SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1248785	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511	7693232	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	2045746	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974	2776563	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665	1175450	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	9824308	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	496522	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	223643	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
114.06643	4195590	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
128.08185	3094754	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761	783556	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253	19868644	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881	278497	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12296676	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	1858746	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"

NAME: Secbumeton_2
SCANNUMBER: 2376
RETENTIONTIME: 3.288845
PRECURSORMZ: 226.1663
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
INCHI: 
SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622	1795800	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511	4360152	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572	3992152	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974	3296917	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665	489124	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066	11922340	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619	311190	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	143123	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825	152844	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
114.06643	5615716	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
125.0461	170765	"Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
127.09787	169642	"Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
128.08185	4145137	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112	167032
138.07761	953215	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253	8482599	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755	208846	"Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
168.0881	343548	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394	12923365	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964	137608	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615	243943	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"

NAME: Spiroxamine_1
SCANNUMBER: 3100
RETENTIONTIME: 4.508498
PRECURSORMZ: 298.2746
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
INCHI: 
SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
100.11219	3396827	"Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
102.09142	137060	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
126.12786	85740	"Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
144.13857	3215019	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"

NAME: Acibenzolar-S-methyl
SCANNUMBER: 6504
RETENTIONTIME: 7.209623
PRECURSORMZ: 210.9997
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H6N2OS2
INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
INCHI: 
SMILES: CSC(=O)c1cccc2c1snn2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
90.96726	85952	"Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
91.05441	657143	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04928	118440	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.00319	401311
104.02592	176500	"Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
105.04505	89136	"Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
106.99528	418903	"Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
108.00302	780675
109.0107	470651	"Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
111.02646	108320	"Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
121.01091	958564	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
122.01855	285730
134.99037	663158	"Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
135.99904	120240
136.00926	5947453
139.97499	2000969
152.98305	216362	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
167.97003	464522
210.99977	327401	"Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"

NAME: Bupirimate
SCANNUMBER: 3267
RETENTIONTIME: 6.076324
PRECURSORMZ: 317.1649
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H24N4O3S
INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
86.07153	235598	"Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
93.07003	108137	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.06072	255743	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
95.08585	244503	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
96.04461	1438629	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
96.08099	127976	"Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
97.03999	368735	"Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
98.06032	1406789	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
107.07314	137145	"Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
108.01175	7604676	"Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
109.0761	227922	"Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06014	169356	"Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
110.0716	162792	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
110.09671	354193	"Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
120.081	147452	"Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
122.07138	411681	"Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
122.09673	123475	"Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
123.05569	195728	"Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
123.09197	115035	"Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
124.06344	181991
136.0872	149699	"Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
137.05867	120788
137.09485	160672
138.06628	1098460	"Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
138.09154	233604	"Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
138.10286	398553	"Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
139.07446	1057776
139.12334	148466	"Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
140.10709	5071826	"Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
148.08701	244501	"Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
150.10286	2737236	"Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
151.07442	131788
151.11079	210989
151.12326	149447	"Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
152.08211	600122	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
164.08234	442472	"Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
165.08989	1444691
165.10242	2298446	"Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
166.09755	10809536	"Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577	1006139
179.12965	335810	"Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
180.11362	538952	"Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
180.14995	435438	"Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
182.12912	1149384	"Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
191.11787	124435	"Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
192.14951	246681	"Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
193.13402	1395706	"Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
194.12903	1925937	"Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
208.14435	1874942	"Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
209.17653	127377	"Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
210.15997	6891096	"Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
224.17574	413548	"Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
237.20732	1204267	"Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
262.08615	349666
272.10626	143082	"Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"

NAME: Buprofezin
SCANNUMBER: 5627
RETENTIONTIME: 7.028851
PRECURSORMZ: 306.1638
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H23N3OS
INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
INCHI: 
SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
86.06017	3955916	"Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
95.04928	722739	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.03746	765607	"Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
102.99629	1020337	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
106.06516	49438552	"Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
145.04333	786651	"Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
208.05412	1036458	"Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"

NAME: Carboxin
SCANNUMBER: 2650
RETENTIONTIME: 5.514598
PRECURSORMZ: 236.0745
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13NO2S
INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
INCHI: 
SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
86.99005	83162	"Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
89.00569	35962	"Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
92.0498	113299	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575	2928372	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06519	52720
95.04928	67153	"Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
99.02643	59993	"Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
104.04956	151593	"Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
105.04476	45581
115.02152	31967	"Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
120.04463	57401	"Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
124.02155	960327	"Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
128.04956	63924	"Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
132.04463	580531	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
138.03711	35055	"Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
143.01614	2499380	"Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
146.06033	163428	"Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
148.02174	69210	"Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
162.03714	126130	"Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
165.02444	140508
166.03207	97516	"Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"

NAME: Clethodim_1
SCANNUMBER: 4128
RETENTIONTIME: 6.687163
PRECURSORMZ: 360.1401
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H26NO3ClS
INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
INCHI: 
SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 93
89.0422	26517	"Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
91.05441	49957	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.04956	6055
93.0575	11783	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
93.07003	33788	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06519	21009
95.04928	65958	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
95.0856	11343	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.04461	77264	"Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
98.06032	83926	"Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
103.05439	27407	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.04505	6981
105.07019	30263	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06516	86354	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04936	34964	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
107.08563	8621	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.0446	28107	"Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
108.08108	167346	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651	32723	"Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
110.06014	31720	"Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
110.09671	12453	"Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
111.04435	12775	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
111.06791	6651
114.05498	7671	"Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
114.0916	11353	"Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
115.0543	6778	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.05739	8001	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
117.06997	20495	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06519	20951	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04944	18911	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.06059	9053
119.0857	23128	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.04463	7579	"Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
120.081	8457	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06487	56724	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.06016	65198	"Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
122.09673	13384	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
123.04433	7289	"Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
124.03934	5264	"Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
124.07605	20748	"Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
127.02138	23658	"Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
128.06201	5671	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021	5839	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.0731	6698	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
131.08559	5362	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.08089	18560	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.06488	10377	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.10155	8105	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.06033	147188	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
134.09659	13221	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
135.08049	8346	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.03949	70010	"Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
136.07568	371565	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
136.11234	9112	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
137.05997	23108	"Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
138.05496	9422	"Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
138.09154	20890	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
144.08099	5145	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.0649	6292	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.06033	26112	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
146.09634	7672	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
147.04402	77322	"Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
147.08089	12959	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.0759	20412	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
149.04733	5916
149.06003	102646	"Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
150.05499	6525	"Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
150.09151	15556	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
150.12804	6161	"Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
152.07053	18217	"Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
158.04488	6800
160.07613	16467	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
160.11201	5212	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
161.0601	8950	"Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
161.09631	9597	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
162.0554	6952	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
162.0914	19731	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
163.06274	15231	"Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
164.07106	350022	"Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
164.10716	16374	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
166.08664	512799	"Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
166.12283	13211	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
167.09418	26398	"Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
173.50754	5344
178.08673	16500	"Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
178.12309	12987	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
180.08443	5978	"Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
180.10194	6844	"Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
190.1227	6425	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
192.10233	16067	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
206.11787	6696	"Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
212.11047	16431	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
240.10542	8682	"Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"

NAME: Clethodim_2
SCANNUMBER: 7016
RETENTIONTIME: 7.277172
PRECURSORMZ: 360.1401
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H26NO3ClS
INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
INCHI: 
SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 68
89.0422	98238	"Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
91.05464	171745	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.05774	38046	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
93.07027	136004	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06543	101832	"Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
95.04953	227900	"Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
95.08585	40869	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.04461	221541	"Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
98.06032	529705	"Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
103.05467	131256	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.07019	127685	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06545	53082	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04936	136788	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
107.08593	34588	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.0446	65341	"Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
108.08108	867554	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651	107578	"Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
110.06044	125419	"Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
111.04435	54097	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
111.06822	33474
114.0916	70953	"Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
117.07031	92684	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06553	57896	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04944	77592	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.0857	101869	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.081	44118	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06523	314215	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.06016	283363	"Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
122.09673	58647	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
124.07605	110151	"Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
127.02138	108658	"Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
133.10155	43604	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.06033	82368	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
134.09659	80374	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
135.08092	42793	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.07613	1946515	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
136.11234	44348	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
137.05997	112159	"Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
138.05539	37327	"Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
138.09154	107538	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
146.06033	140672	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
146.09682	35123	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
147.04449	448482	"Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
147.06795	32058	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
147.08089	54066	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.0759	90038	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
149.06003	660024	"Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
150.09151	33706	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
152.07103	119001	"Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
161.0601	46725	"Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
161.09631	40686	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
162.09196	88271	"Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
163.06331	31458	"Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
164.07106	2144695	"Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
164.10716	97593	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
166.08664	3133889	"Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
166.12283	98337	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
167.09418	133413	"Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
177.07883	31343	"Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
178.12309	80524	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
179.09425	38320	"Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
180.10194	39682	"Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
190.1227	42958	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
192.10233	115116	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
206.11787	45529	"Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
208.13387	37258	"Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
212.11047	103531	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
240.10542	87328	"Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"

NAME: Clothianidin
SCANNUMBER: 1358
RETENTIONTIME: 2.767634
PRECURSORMZ: 250.0162
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H8N5O2ClS
INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
113.01702	68898	"Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
131.96729	1556136	"Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
146.97801	24619	"Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
168.04659	701063
169.05435	2394222	"Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
172.98125	33776
174.9729	46060	"Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
203.01552	30320	"Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
204.02304	121736
206.01546	199604	"Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
220.01871	34828
250.01668	782407	"Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"

NAME: Cyazofamid
SCANNUMBER: 4651
RETENTIONTIME: 6.824718
PRECURSORMZ: 325.0526
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H13N4O2ClS
INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
INCHI: 
SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
108.01175	7160721	"Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
216.03249	215458	"Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
217.0407	634975
218.0482	106134	"Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
225.11369	156877	"Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
226.12143	91884
233.06017	429313	"Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
251.07034	448093	"Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
251.10664	310661
261.09036	1553497	"Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
279.10236	522333
325.052	1817226	"Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
325.14325	121241
325.23611	85648

NAME: Ethiprole
SCANNUMBER: 2873
RETENTIONTIME: 5.828761
PRECURSORMZ: 396.991
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H9N4OCl2F3S
INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
INCHI: 
SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
212.94865	522963	"Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
227.9595	466048	"Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
240.95441	720208	"Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
254.9706	13822754	"Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
263.97287	158454	"Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
271.93167	238242	"Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
288.95517	162603	"Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
288.96835	478467	"Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
315.97946	548987
323.93817	233169	"Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
350.94952	1933706	"Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"

NAME: Ethofumesate
SCANNUMBER: 3176
RETENTIONTIME: 6.01901
PRECURSORMZ: 287.0957
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H18O5S
INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
INCHI: 
SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
121.06523	2086509	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
149.09618	158152	"Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
161.0601	278315	"Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
162.0676	51729	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
163.07561	321436	"Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
179.07047	102226	"Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
241.05281	803837	"Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
259.06424	3450423	"Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
277.07498	105295
287.09497	1000737	"Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"

NAME: Fenamidone
SCANNUMBER: 4022
RETENTIONTIME: 6.626915
PRECURSORMZ: 312.1172
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H17N3OS
INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
INCHI: 
SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 23
92.0498	32114948	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
103.05439	9639649	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04984	654872	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
118.05279	339058	"Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
120.081	4707760	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
124.07605	564026	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
133.06364	333596
133.07642	2035568	"Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
134.07159	10042268	"Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
150.02492	4123380
158.07153	1565433	"Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
161.07108	557286	"Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
165.04834	2679578	"Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
170.09679	350930	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
194.09637	1767185	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
195.09152	465030	"Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
206.08372	504328
207.06779	429040
211.12321	535099	"Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
219.09235	850480	"Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
221.0947	1138537
236.11884	5452674	"Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
237.04855	688489	"Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"

NAME: Fipronil
SCANNUMBER: 3428
RETENTIONTIME: 6.367518
PRECURSORMZ: 436.9474
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4N4OCl2F6S
INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
INCHI: 
SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
85.96982	4313	"Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
113.00444	3712
113.98832	5133
139.99144	7362	"Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
212.94781	4882	"Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
221.00912	225249	"Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
227.95949	26131	"Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
228.96689	57334	"Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
229.97443	5477	"Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
238.95135	20431	"Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
239.95872	31698	"Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
240.95441	5173	"Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
246.00426	38514	"Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
246.98785	4361	"Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
249.00337	20177	"Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
252.98164	49955	"Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
253.96179	34002	"Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
254.96948	369569	"Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
255.97771	5120	"Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
256.92007	8581	"Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
257.96988	6310	"Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
258.00436	15884	"Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
262.96518	141114	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
263.94986	4319	"Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
264.95398	10810	"Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
265.00839	13074	"Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
266.97012	5374	"Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
270.00439	13928	"Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
270.92358	71148	"Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
277.9621	52537
280.97632	110429	"Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
281.98138	13157	"Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
284.00772	9139
285.01489	32296	"Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
287.96118	3855	"Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
289.97687	181252	"Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
305.97165	38958	"Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
314.97189	30271	"Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
315.97946	17897
319.98468	18911
332.98279	23894	"Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
341.94772	7327	"Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
350.94775	6206	"Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
367.95102	6446

NAME: Flufenacet
SCANNUMBER: 3663
RETENTIONTIME: 6.476889
PRECURSORMZ: 364.0744
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13N3O2F4S
INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
INCHI: 
SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
124.05603	201655	"Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
152.0509	5487354	"Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
152.08713	528888	"Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
194.09782	19271964	"Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
364.07422	2107439	"Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"

NAME: Hexythiazox
SCANNUMBER: 7986
RETENTIONTIME: 7.46046
PRECURSORMZ: 353.1096
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H21N2O2ClS
INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
INCHI: 
SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
115.0543	1419536	"Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06212	1728574	"Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
117.05739	141175	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
125.01533	77703	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
132.08089	464129	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.06488	142255	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.08878	1059309	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
140.04968	116606	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769	118308	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
143.06068	285902	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
151.03107	3098662	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
153.03435	252766	"Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
159.06828	444319	"Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
168.05769	6763262	"Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
176.02615	779438	"Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
194.03688	1165217	"Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
210.01369	101590	"Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
228.02509	203533	"Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"

NAME: Mefenacet
SCANNUMBER: 6090
RETENTIONTIME: 7.143147
PRECURSORMZ: 299.0857
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H14N2O2S
INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
91.05441	4904942	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.07003	396728	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04928	309109	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
103.05439	240325	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.05748	315163	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
118.06553	748880	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
120.081	20302168	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
136.02161	2145909	"Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
148.0759	2833957	"Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
152.01669	272045	"Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"

NAME: Mesotrione
SCANNUMBER: 1880
RETENTIONTIME: 4.438974
PRECURSORMZ: 340.0492
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13NO7S
INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
INCHI: 
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
92.0498	20384	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
94.02896	22521	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
95.01298	42541	"Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
104.01339	1414098	"Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
107.0131	68271	"Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
108.02079	22960	"Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
111.04435	27776	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
119.01284	29585	"Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
122.02398	38301	"Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
136.03949	15704	"Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
154.97983	175640	"Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
166.0137	179306	"Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
170.00336	47194	"Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
182.0032	34021	"Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
214.06305	78325	"Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
216.00862	81842	"Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
227.99644	875193	"Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
260.02258	25724	"Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
275.03772	37760	"Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
293.04776	19676	"Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
294.05606	18376

NAME: Methoprotryne
SCANNUMBER: 2365
RETENTIONTIME: 4.953537
PRECURSORMZ: 272.1545
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H21N5OS
INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
INCHI: 
SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
91.03273	1224280	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
103.03277	469421	"Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
108.05575	1098439	"Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
116.0279	2387399	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
125.0825	7238442	"Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
150.07768	1073510	"Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
152.09319	544524	"Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
156.03424	386143	"Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
156.05936	523005	"Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
158.04967	579874	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
170.04977	30639952	"Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
198.08067	12326767	"Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
212.09639	2176296	"Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
230.10741	452827	"Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
240.1284	1276547	"Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"

NAME: Metribuzin
SCANNUMBER: 1932
RETENTIONTIME: 4.458099
PRECURSORMZ: 215.0965
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H14N4OS
INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
INCHI: 
SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 62
85.08886	22454	"Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
87.00137	169483	"Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
88.00926	84542
89.01718	426359	"Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
95.06072	92527	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
96.04461	50118	"Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
97.06514	96987	"Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
98.05901	20223
99.09205	39234	"Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
104.02791	100681	"Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
108.06841	101836
109.07641	56085	"Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06014	53533	"Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
110.08431	26239
114.03733	55997	"Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
114.99636	118244	"Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
115.0202	36933
116.01549	91102
117.01186	22228	"Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
123.05569	75674	"Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
123.07951	19671
124.06344	40346
124.08718	18832	"Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
125.07124	54613	"Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
125.0825	115086	"Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
126.10277	28501	"Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
129.03598	19818
130.03105	252134
131.0276	22354
131.03888	1631897	"Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
139.03265	27241	"Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
139.09824	52072	"Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
140.04034	101100
141.03566	33429
141.04825	19469	"Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
143.06389	91872	"Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
144.03552	36694
145.05458	227341	"Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
147.91982	56049
147.93188	52360
147.93575	42677
147.94106	55028
153.07755	94895	"Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
154.04378	27710	"Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
155.05132	25496
155.06427	49916	"Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
156.05936	708006	"Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
157.04344	120558	"Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
157.05453	30768	"Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
168.02261	18988	"Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
170.07477	29338	"Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
171.05882	968992	"Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
171.07022	30976	"Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
171.08282	34546
172.07808	172693
173.50877	74710
182.03879	33707	"Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
183.04619	29308
184.05394	333698	"Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
186.08231	47791
187.10153	1851092	"Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
215.09644	112225	"Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"

NAME: Prometryne
SCANNUMBER: 2407
RETENTIONTIME: 4.990861
PRECURSORMZ: 242.1439
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
INCHI: 
SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
85.05116	4457818	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273	8009682	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05572	6069758	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
102.03746	367626	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619	4165152	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	444450	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
113.0825	1093208	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
116.0279	11189147	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761	4951850	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
144.05917	3781341	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04646	408855	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
158.04967	34215304	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
173.50693	425480
186.08095	16656961	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
200.09659	2036050	"Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"

NAME: Pyridaben
SCANNUMBER: 8415
RETENTIONTIME: 7.556859
PRECURSORMZ: 365.1459
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25N2OClS
INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
INCHI: 
SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
147.11726	1746679	"Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
309.0834	39061400	"Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
365.14478	6893662	"Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"

NAME: Simetryn
SCANNUMBER: 1608
RETENTIONTIME: 3.75983
PRECURSORMZ: 214.1124
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H15N5S
INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
INCHI: 
SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
91.03273	299056	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05597	10435853	"Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746	159989	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
113.0825	349517	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279	6039216	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
124.08718	4340512	"Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
138.07761	424357	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
144.05917	2698291	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04967	123923	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
166.10905	576911	"Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
186.08095	411980	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
214.11266	506708	"Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"

NAME: Sulfentrazone
SCANNUMBER: 2110
RETENTIONTIME: 4.825635
PRECURSORMZ: 386.99
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H10N4O3Cl2F2S
INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 48
92.03084	36986	"Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
109.9793	24541	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
111.99506	13105	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
127.99009	18850	"Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
136.99023	73690	"Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
139.00583	127950	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
145.95616	142592	"Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
146.00066	61013	"Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
146.96414	17631	"Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
149.04001	58665	"Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
155.00107	516575	"Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
157.95639	179021	"Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
163.96677	638082	"Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
172.96719	294246	"Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
173.50693	15383
173.95125	25670	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
173.97466	222766	"Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
175.96661	26415	"Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
178.01723	464585	"Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
180.03255	13838	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
182.01176	108423	"Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
186.98276	774653	"Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
190.97755	43534	"Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
198.94617	336099	"Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
200.96233	30494	"Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
212.00275	22753	"Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
213.9933	128858	"Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
218.9523	26640	"Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
221.02235	12118	"Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
222.03113	12834	"Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
223.03876	132014	"Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
226.96516	14865	"Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
232.00861	308335	"Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
245.96388	122236	"Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
246.97118	31675	"Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
256.99966	41655	"Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
258.00772	138182	"Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
271.01935	68960	"Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
272.02798	110904
273.035	1123625	"Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
274.04276	16257
279.98544	298347	"Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
286.99054	64325	"Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
287.99789	19349	"Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
289.03033	15241	"Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
306.99692	72556	"Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
308.00412	68794
336.99271	19232	"Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"

NAME: Terbutryn
SCANNUMBER: 2407
RETENTIONTIME: 4.990861
PRECURSORMZ: 242.1439
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
INCHI: 
SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
85.05116	4457818	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273	8009682	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05572	6069758	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746	367626	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619	4165152	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716	444450	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825	1093208	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279	11189147	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761	4951850	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
144.05917	3781341	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04646	408855	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
158.04967	34215304	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
173.50693	425480
186.08095	16656961	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
200.09659	2036050	"Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"

NAME: Thiabendazole
SCANNUMBER: 1232
RETENTIONTIME: 2.44406
PRECURSORMZ: 202.0437
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7N3S
INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
INCHI: 
SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
92.0498	482307	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
131.06062	3699935	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
143.06068	408061	"Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
158.07153	301732	"Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
170.07179	139529	"Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
175.03255	9873992	"Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
202.04396	3731232	"Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"

NAME: Thiacloprid
SCANNUMBER: 1685
RETENTIONTIME: 4.159843
PRECURSORMZ: 253.0315
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H9N4ClS
INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
INCHI: 
SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
90.03403	1177314	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
91.04182	256154	"Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
98.99973	1052050	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
108.0446	146293
126.01085	11655971	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
144.02113	633179

NAME: Thiamethoxam
SCANNUMBER: 1108
RETENTIONTIME: 2.35524
PRECURSORMZ: 292.0273
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H10N5O3ClS
INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
INCHI: 
SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
131.96729	856494	"Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
174.9729	61417	"Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
180.04681	65222
181.0547	129376	"Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
210.05699	499700
211.06477	3262623	"Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
245.02655	33196	"Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
246.0343	359117
248.02554	112237	"Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
292.02722	584625	"Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"

NAME: Tricyclazole
SCANNUMBER: 2638
RETENTIONTIME: 5.514598
PRECURSORMZ: 190.0439
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H7N3S
INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
INCHI: 
SMILES: Cc1cccc2c1n1cnnc1s2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
92.0498	1103195	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
109.01101	3220386	"Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
119.06059	619856	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
127.02138	192273
129.04501	178061	"Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
130.04021	316945	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
136.02161	16492967	"Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
137.01691	212259	"Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
163.03258	14491751	"Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
190.04391	4390148	"Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"

NAME: Fenarimol
SCANNUMBER: 2801
RETENTIONTIME: 6.876775
PRECURSORMZ: 331.0412
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12N2OCl2
INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
INCHI: 
SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 60
129.01041	62692	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
138.99483	4713270	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581	348352	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
140.02657	87193	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
149.01559	101793	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
156.06877	160067	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
157.07619	145321	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
160.97346	447898
161.97681	363570
164.0265	120667	"Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
165.07053	109460	"Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
178.07843	118150	"Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
183.0555	74353	"Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
184.06332	56066
185.07138	63091	"Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
189.07033	2498508	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
192.02161	92048	"Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
192.04518	47251	"Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
199.0313	150848	"Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
200.03886	96007
203.07297	92058
204.08092	678200	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
205.06487	253030	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
205.08929	197254
206.07339	64967	"Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
212.03918	81877
216.08105	187436	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
217.06558	157687	"Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
219.0323	135275	"Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
220.0406	48463
223.03162	1274143	"Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
224.03886	340107
225.04663	54849	"Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
231.0923	53552	"Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
232.07594	380360	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
232.09967	52199
232.99239	244669	"Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
233.08405	997290
235.00783	124586	"Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
238.04195	729158	"Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
240.05751	690775	"Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
241.04176	517674	"Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
241.06586	115853
242.08463	143951
243.09258	198185	"Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
250.04214	378960	"Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
251.0031	434485	"Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
251.02657	76166	"Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
251.05006	585923
252.03401	1565574	"Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
259.00827	2379846	"Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
259.08661	47950	"Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
266.03717	318342	"Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
267.04504	216878	"Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
267.06848	215642	"Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
268.05276	3869425	"Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
276.03445	91579	"Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
277.0527	143152	"Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
278.06161	515869
279.06857	114232	"Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"

NAME: Fenbuconazole
SCANNUMBER: 3202
RETENTIONTIME: 7.045859
PRECURSORMZ: 337.1223
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17N4Cl
INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
INCHI: 
SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 9
89.03882	491858	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05441	1708709	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
103.05439	763259	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
125.01532	31583906	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.062	614101	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021	1018109	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.0309	716816	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
155.06064	335216	"Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
163.0309	736285	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"

NAME: Fluquinconazole
SCANNUMBER: 3422
RETENTIONTIME: 7.093534
PRECURSORMZ: 376.0173
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H8N5OCl2F
INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
108.02471	848273	"Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
123.99523	983397	"Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
126.03514	85852	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
158.97679	294325	"Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
163.03033	1264696	"Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
181.04097	120423	"Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
195.05714	105799
243.01224	134077	"Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
244.01985	783328	"Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
251.97818	94741	"Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
272.01474	3792436	"Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
278.98978	1325774	"Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
279.97287	100928	"Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
287.02576	171499
306.98392	7738432	"Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
313.02911	148350	"Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
314.03632	96754
324.99539	291864
331.97888	91552	"Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
339.01056	449848
349.00613	731296	"Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
349.98984	271485

NAME: Flutriafol
SCANNUMBER: 1408
RETENTIONTIME: 5.240544
PRECURSORMZ: 302.1111
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H13N3OF2
INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
INCHI: 
SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
109.04492	5549990	"Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
113.03991	603136	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
123.02199	197823
123.02419	14667272	"Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03517	2231147
137.03973	187845	"Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
165.06996	216662	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
194.05283	196543	"Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
195.06081	577107	"Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
214.05884	311976
215.0668	353163	"Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"

NAME: Fuberidazole
SCANNUMBER: 1202
RETENTIONTIME: 2.456748
PRECURSORMZ: 185.0715
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H8N2O
INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
INCHI: 
SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
92.0498	2714348	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
103.05439	924742	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
118.05279	1356359	"Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
119.06059	1561269	"Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
128.04956	416024	"Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
129.04501	934098	"Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
129.05762	1711080	"Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
130.06528	5627980	"Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
131.06062	2006719	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
142.05298	1703655
143.06068	769483	"Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
155.06064	2222038	"Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
156.06877	35950644	"Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
157.07619	39653584	"Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
185.0714	6790632	"Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"

NAME: Cyproconazole_1
SCANNUMBER: 1619
RETENTIONTIME: 6.138374
PRECURSORMZ: 292.122
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18N3OCl
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
89.03882	111896	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
125.01532	6537308	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99483	329090	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581	166501	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"

NAME: Cyproconazole_2
SCANNUMBER: 1786
RETENTIONTIME: 6.36811
PRECURSORMZ: 292.1225
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18N3OCl
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 4
89.03882	144933	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
125.01532	8553550	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99483	403028	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581	198856	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"

NAME: Diclobutrazol
SCANNUMBER: 2657
RETENTIONTIME: 6.830443
PRECURSORMZ: 328.0983
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H19N3OCl2
INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
122.99965	485826	"Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
125.01532	529574	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
137.01562	496542	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626	45675696	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03891	599051
172.9556	1689517	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
172.99223	1044544	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97104	486149	"Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
186.97108	498843	"Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
190.96622	746907
199.00793	579087	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"

NAME: Difenoconazole
SCANNUMBER: 4342
RETENTIONTIME: 7.351549
PRECURSORMZ: 406.0727
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17N3O3Cl2
INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
129.07021	341601	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.00626	338485	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
141.01048	334473	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
152.06247	924840
153.07042	500230	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
181.06517	598188	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
187.03149	1315167	"Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
188.03915	3752594
215.02702	454036	"Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
216.03418	363614	"Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
223.00838	2665156	"Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
251.0031	32513990	"Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
264.98291	3756956	"Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"

NAME: Diniconazole
SCANNUMBER: 3119
RETENTIONTIME: 6.999194
PRECURSORMZ: 326.0832
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N3OCl2
INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
INCHI: 
SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 52
87.0807	115189	"Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
110.0716	52760	"Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
123.00002	65949	"Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
136.00755	116731
137.01562	125799	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
141.07028	87788	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.08594	53581	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.0649	52799	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
148.08749	54447	"Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
150.02344	61653
153.07042	57255	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
154.07816	75541
158.97679	4013011	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
162.0233	223821
164.03891	43958
165.01022	141964	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
166.0183	79777	"Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
169.10155	324107	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.97658	348553	"Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
172.95621	929271	"Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
172.96719	160833	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
172.99223	196389	"Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
175.0313	83110	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
176.03931	389366
179.02609	125863	"Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
180.03384	98155	"Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
182.07175	55824	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
182.97643	126111	"Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
184.99236	46623	"Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
185.98766	43685	"Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
189.0215	81465	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
189.04662	463062	"Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
190.02985	105876	"Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
191.02502	124599	"Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
193.04185	237565	"Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
196.99208	133380	"Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
203.03725	47288	"Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
203.06287	40626	"Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
204.07076	337511
205.01678	42726	"Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
207.0574	131489	"Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
209.9998	62865
216.03247	187324	"Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
217.0407	287524	"Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
224.01547	69804
230.04839	54464	"Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
234.04297	67828	"Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
240.0096	86885	"Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
252.00932	126391	"Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
264.0097	43206	"Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
270.01987	48934	"Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
278.02554	102202	"Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"

NAME: Epoxiconazole
SCANNUMBER: 3124
RETENTIONTIME: 6.999194
PRECURSORMZ: 330.0806
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H13N3OClF
INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
INCHI: 
SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
91.05464	783917	"Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
101.03878	454726	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
113.01572	623551	"Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
113.04023	604178	"Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
119.04978	1591248	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
121.04307	362239
121.04521	27069946	"Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
123.02455	5942544	"Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03517	2030362
129.04501	7068444	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
138.99483	468356	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
141.01048	1219612	"Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"

NAME: Etaconazole
SCANNUMBER: 2581
RETENTIONTIME: 6.802904
PRECURSORMZ: 328.0626
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H15N3O2Cl2
INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
INCHI: 
SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
122.99965	480348	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01532	599928	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
137.01562	455760	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626	39434140	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03891	610435
172.9556	1469728	"Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
172.99223	970218	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97166	597883	"Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
190.96622	527039	"Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
199.00793	567443	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"

NAME: Ethirimol
SCANNUMBER: 1043
RETENTIONTIME: 2.246086
PRECURSORMZ: 210.1608
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H19N3O
INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 32
93.07027	325229	"Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
95.06072	869968	"Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
95.08585	891568	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
96.0446	781962	"Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
97.03999	1008744	"Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
98.06031	16588468	"Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
105.07019	215544	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.07314	1858556	"Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
109.0761	345145	"Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06044	242964	"Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
110.0716	341679	"Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
110.09671	170712	"Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
111.07922	353713
112.11221	261603	"Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
114.06642	269861	"Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
120.081	391118	"Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
122.07138	761007	"Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
122.08405	230087
122.09672	693029	"Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
123.05569	456004	"Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
124.06344	347297
138.06627	3057256	"Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
139.07446	2046408
140.10709	14705233	"Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
150.10286	1256237	"Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
152.08211	570565	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
165.10242	2897067	"Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
166.09755	407251	"Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577	1091732
182.12912	2661313	"Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
193.13402	1554662	"Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
210.15997	2414378	"Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"

NAME: Hexaconazole
SCANNUMBER: 2543
RETENTIONTIME: 6.793731
PRECURSORMZ: 314.0833
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17N3OCl2
INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
INCHI: 
SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
115.05463	149487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
123.00002	104704	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.0157	1580755	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
129.01041	156034	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
136.00755	162737
139.00626	458884	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
146.97656	554008	"Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
149.01559	424582	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344	1003022
153.01047	351412	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
158.97679	7629371	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
170.97658	545468	"Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
172.99223	112377	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97166	740773	"Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
184.99236	690533	"Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
188.98734	151249	"Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"

NAME: Ipconazole
SCANNUMBER: 3476
RETENTIONTIME: 7.112235
PRECURSORMZ: 334.1694
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24N3OCl
INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
89.03882	79221	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
95.08585	152078	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
109.10148	351087	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
115.05463	110112	"Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06245	125067	"Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
125.01532	7756546	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.06239	168573	"Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
130.078	83461
139.03134	219182	"Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
142.07797	176298
149.01559	120448	"Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
151.03107	544953	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
155.06064	99629	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.09335	164234
163.0309	672001	"Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
165.04663	173374	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
177.04655	269267	"Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
191.06258	291856	"Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"

NAME: Metconazole
SCANNUMBER: 3161
RETENTIONTIME: 7.017605
PRECURSORMZ: 320.1538
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H22N3OCl
INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
INCHI: 
SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
95.08585	468079	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
107.08563	155599	"Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
125.01532	7873925	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.06239	109318	"Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
139.0309	414801	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
141.07028	83342	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07797	413140
151.03107	437268	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
156.09335	90865
163.0309	398692	"Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
165.04663	82686	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
177.04655	645875	"Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
191.06258	194319	"Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"

NAME: Nuarimol
SCANNUMBER: 1883
RETENTIONTIME: 6.452959
PRECURSORMZ: 315.0705
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12N2OClF
INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
INCHI: 
SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
113.03991	15277	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
123.02419	689099	"Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03554	68936	"Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
128.04956	14564	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
129.01041	14843	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
133.0451	22041	"Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
138.99483	1332636	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581	94456	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
140.02657	19300	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
146.06032	14189	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
148.05606	39683	"Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
149.01559	14981	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
155.06064	19858	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06824	55221	"Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
157.07619	36997	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
164.0265	18608	"Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
175.06673	21221	"Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
176.05058	19072	"Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
177.06996	49682	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
183.0555	30209	"Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
183.06081	88118	"Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
184.06332	19768
184.06868	59202
196.06854	97299
197.07671	61139	"Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
203.0621	35166	"Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
204.06998	19803
204.08092	49291	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
205.06487	29754	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
207.06059	882384	"Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
208.0686	634275
209.07669	25592	"Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
217.0218	165488	"Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
219.03754	41019	"Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
222.07198	384808	"Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
223.03162	30017	"Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
223.0799	43854
224.08748	416242	"Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
225.07111	247098	"Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
225.09467	22048
231.03761	14704	"Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
232.07594	99246	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
234.07179	197210	"Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
235.032	192527	"Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
235.05521	28642	"Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
235.07939	264307
236.06332	486776	"Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
242.08463	14147
243.03766	1030291	"Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
250.06654	105369	"Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
251.07462	143926	"Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
251.0981	73184	"Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
252.08234	1413294	"Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
260.06421	35847	"Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
261.08243	111553	"Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
262.0907	121243
263.09796	32958	"Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
269.04013	16405
270.04846	16960	"Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"

NAME: Paclobutrazol
SCANNUMBER: 1764
RETENTIONTIME: 6.358851
PRECURSORMZ: 294.1362
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H20N3OCl
INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
INCHI: 
SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
87.0807	394679	"Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
89.03882	144548	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05441	100589	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04928	72012	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.04659	60868	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05439	512214	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
113.0154	191248	"Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
115.0543	61507	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06211	61856	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01532	6037114	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01882	85997
127.01254	4019573
129.07021	226797	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.078	602958
137.01562	331896	"Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
139.0309	780894	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
140.99162	137268
141.00285	65567
141.01048	108664	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
151.03107	202825	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
165.04663	986782	"Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
173.50876	86407

NAME: Penconazole
SCANNUMBER: 2459
RETENTIONTIME: 6.747501
PRECURSORMZ: 284.0724
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15N3Cl2
INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
INCHI: 
SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
102.04659	746383	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
122.99965	1405085	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
137.01562	2859486	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626	62049868	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
172.99223	3885430	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"

NAME: Propiconazole
SCANNUMBER: 3131
RETENTIONTIME: 6.999194
PRECURSORMZ: 342.0777
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N3O2Cl2
INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
INCHI: 
SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
122.99965	303053	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
158.97626	24240670	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
172.9556	1323126	"Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
186.97108	391981	"Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
190.96622	431621	"Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"

NAME: Tebuconazole
SCANNUMBER: 2993
RETENTIONTIME: 6.933391
PRECURSORMZ: 308.1532
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H22N3OCl
INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
INCHI: 
SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
89.03882	78455	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
103.05439	150981	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
115.0543	806550	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06211	1104744	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01532	7312966	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
129.07021	192428	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.078	394675
133.06488	89665	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
137.01562	81241	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
139.0309	552019	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
143.06068	143813	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
144.09352	109186	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
151.03107	2225088	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
165.04663	474739	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
179.0621	93619	"Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"

NAME: Tetraconazole
SCANNUMBER: 1845
RETENTIONTIME: 6.434036
PRECURSORMZ: 372.0302
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H11N3OCl2F4
INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
INCHI: 
SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
115.05463	210733	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
149.01559	493803	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344	1143618	"Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
158.97679	15780315	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
176.96693	301907	"Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
184.99236	249943	"Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"

NAME: Triflumizole
SCANNUMBER: 2640
RETENTIONTIME: 6.821252
PRECURSORMZ: 346.094
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H15N3OClF3
INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
INCHI: 
SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 2
278.05542	29552484	"Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
346.09351	955540	"Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"

NAME: Triticonazole
SCANNUMBER: 2549
RETENTIONTIME: 6.793731
PRECURSORMZ: 318.1369
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H20N3OCl
INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
INCHI: 
SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
89.03882	57349	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05464	43853	"Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04953	68354	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
95.08585	78735	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
105.04505	52373	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.07019	44975	"Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
109.06509	75668	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
109.10148	51915	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
113.01572	53023	"Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
115.05463	68376	"Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
123.0806	45319	"Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
124.08866	67815	"Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
125.0157	4347652	"Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
127.01254	310325
128.06239	303332	"Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
130.078	46406
138.99483	44710	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.03134	105057	"Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
141.0033	76537
141.01048	71845	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
141.07028	162099	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07797	64263
145.0649	84426	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
149.01559	164192	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.97079	108504
151.01263	78052
151.03107	81877	"Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
152.0202	168874
152.06247	59642
153.06992	138585	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07816	168480
155.00728	52088
155.06064	174636	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
155.07307	63253	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
155.08603	105852	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
156.09389	497246
160.97346	52002
161.97681	59631
162.0233	93274
162.97058	1449389	"Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
163.0309	743940	"Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
165.04663	51233	"Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
165.06996	567265	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07343	191274
167.0768	126513
167.08606	45824	"Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
174.97041	93433	"Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
175.0313	553302	"Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
176.03931	76155
177.04655	73758	"Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
178.96568	128779
181.10179	157033	"Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
185.07611	76498
188.98663	142622
189.04662	686868	"Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
189.05568	66741
190.04179	48399	"Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
191.06258	581232	"Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
196.12456	74697

NAME: Spinetoram L
SCANNUMBER: 3229
RETENTIONTIME: 6.970665
PRECURSORMZ: 760.5021
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C43H69NO10
INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
INCHI: 
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
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
85.06505	76410	"Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
87.04429	159491	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
95.04928	101292	"Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
97.06514	990457	"Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
98.09655	3217928	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415	293676	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067	604833	"Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
101.06004	88798	"Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
111.04435	94328	"Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
115.0755	369305	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241	164399	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
125.05997	306356	"Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
127.07556	185334	"Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
142.12299	6861919	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
157.08623	113064	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
160.13321	150610	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
169.10155	133452	"Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
173.50752	93996
183.11732	117521	"Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
211.11166	121662	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
213.09132	89441	"Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"

NAME: Emamectin benzoate
SCANNUMBER: 3373
RETENTIONTIME: 6.999389
PRECURSORMZ: 886.5328
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C49H75NO13
INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
INCHI: 
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
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
95.04928	292923	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
98.06031	268499	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
108.08107	688810	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.10148	229513	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
114.0916	233366	"Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
119.08569	201386	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.11689	375128	"Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
126.09174	1876739	"Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
140.10709	213152	"Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
158.11794	18414448	"Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
173.50876	230972

NAME: Fenpropimorph
SCANNUMBER: 1283
RETENTIONTIME: 4.613603
PRECURSORMZ: 304.2642
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H33NO
INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
INCHI: 
SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
91.05441	1025363	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
98.09655	5764430	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
102.09142	427096	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
105.0699	3838997	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08563	608609	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
116.10709	2962134	"Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
117.06997	1187727	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
119.08569	5923314	"Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
130.1226	4460902	"Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
132.09351	5501752	"Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
145.10147	350602	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11678	29169826	"Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
161.13254	881881	"Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
304.26379	2555976	"Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"

NAME: Spirodiclofen
SCANNUMBER: 4501
RETENTIONTIME: 7.279784
PRECURSORMZ: 411.1127
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H24O4Cl2
INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
313.03357	548684
313.03952	12618725	"Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
411.11246	2380661	"Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"

NAME: Spinosad
SCANNUMBER: 2899
RETENTIONTIME: 6.884336
PRECURSORMZ: 732.4695
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C41H65NO10
INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
INCHI: 
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
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
85.06505	290872	"Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
95.08585	281431	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
97.06514	4107321	"Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
98.09655	11811636	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415	1980639	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067	1702591	"Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
101.05976	1777858	"Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
113.05991	355791	"Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
115.0755	428942	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241	549097	"Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
125.05997	1372437	"Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
129.09106	504378	"Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
142.12299	24420248	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
145.08598	799808	"Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
155.08551	1085827	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
157.08623	650576	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
160.13321	457492	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
169.10155	538427	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.50937	310025
183.08075	246373	"Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
197.09599	753984	"Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
199.07574	416158	"Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
201.0916	354498	"Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
225.09103	339682	"Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"

NAME: Spirotetramat
SCANNUMBER: 1978
RETENTIONTIME: 6.637813
PRECURSORMZ: 374.1972
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H27NO5
INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
117.07031	3145654	"Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.08569	1788706	"Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
131.08598	559926	"Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
143.08594	1443391	"Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
145.06535	755443	"Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
145.10147	3741174	"Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
147.08087	660014	"Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
155.08603	1939864	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
157.10155	488130	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
160.11253	518572	"Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
169.10155	615151	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.06003	2045691	"Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
173.09608	1047769	"Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
182.10933	614118
183.11732	922964	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
188.10699	1101991	"Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
192.09375	469162
197.13313	1231311	"Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
207.11739	667038	"Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
216.10236	45921764	"Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
225.12729	615992	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
244.13345	5845476	"Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
253.12317	483222	"Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
270.14972	5260680	"Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
302.17508	467268	"Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"

NAME: Spinetoram J
SCANNUMBER: 2785
RETENTIONTIME: 6.875065
PRECURSORMZ: 748.4996
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C42H69NO10
INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
INCHI: 
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
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
87.04429	367892	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
95.04928	288081	"Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
97.06488	2777411	"Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
98.09655	8992013	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415	801171	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067	1598443	"Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
111.04435	203657	"Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
115.0755	975367	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241	446241	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
125.05997	894301	"Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
127.07556	507677	"Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
142.12299	18851726	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
157.08623	430463	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
157.10155	1058798	"Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
160.13321	524113	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
171.11707	230127	"Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
199.11194	246050	"Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
203.10715	581698	"Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
217.12222	236328	"Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"

NAME: Hydramethylnon
SCANNUMBER: 1646
RETENTIONTIME: 6.67979
PRECURSORMZ: 495.1986
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C25H24N4F6
INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 48
86.09703	592073	"Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
97.07668	1102254	"Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
102.04713	162761	"Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
109.07671	152336	"Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
111.09241	210434	"Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
112.08799	1438576	"Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
112.1001	1334338
113.10799	1043525	"Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
126.10352	2018271	"Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
127.11132	687935
128.1188	2868988	"Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
151.03604	3123530	"Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
153.11414	318101	"Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
159.04243	1900688	"Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
163.12367	266550	"Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
169.04726	264978
171.04259	9972201	"Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
178.04718	949330	"Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
183.04219	978938	"Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
196.0376	218268	"Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
198.05374	693364	"Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
209.05803	231723	"Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
213.06461	1076938	"Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
214.04874	274804
218.05339	138241	"Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
223.04858	173264	"Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
225.06474	1428863	"Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
238.05968	4320120	"Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
239.08025	155000	"Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
247.08057	319312	"Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
253.14586	318558	"Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
255.08643	272181	"Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
267.08603	1563035	"Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
270.13541	250539
281.12677	392614	"Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
295.14307	440522	"Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
298.08517	500719	"Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
298.15424	170519	"Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
299.09323	317366	"Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
307.14276	192450	"Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
323.14941	13337730	"Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
328.07541	186287	"Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
334.15344	701456	"Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
348.08228	404641	"Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
353.0658	262110
366.07346	193709	"Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
368.08932	5815862
495.20059	2433116	"Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"

NAME: Aminocarb_1
SCANNUMBER: 742
RETENTIONTIME: 0.8035756
PRECURSORMZ: 209.129
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16N2O2
INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
120.05733	176701	"Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
122.06016	1917070	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
136.07611	928093	"Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.08363	8823033	"Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
152.10725	186336	"Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"

NAME: Aminocarb_2
SCANNUMBER: 1198
RETENTIONTIME: 1.13997
PRECURSORMZ: 209.129
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16N2O2
INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
120.05733	247123	"Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
122.06016	2666029	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
136.07611	1253139	"Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.08363	12201258	"Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
152.10725	242082	"Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"

NAME: Propamocarb_1
SCANNUMBER: 687
RETENTIONTIME: 0.7535679
PRECURSORMZ: 189.1603
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H20N2O2
INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
INCHI: 
SMILES: CCCOC(=NCCCN(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 2
86.0966	201548	"Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
102.05516	5038638	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"

NAME: Propamocarb_2
SCANNUMBER: 1108
RETENTIONTIME: 1.081971
PRECURSORMZ: 189.1603
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H20N2O2
INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
INCHI: 
SMILES: CCCOC(=NCCCN(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 2
86.0966	107829	"Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
102.05516	2507023	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"

NAME: Formetanate_1
SCANNUMBER: 711
RETENTIONTIME: 0.7730471
PRECURSORMZ: 222.1239
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15N3O2
INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
93.03365	1796	"Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
107.04935	1981	"Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
111.04435	82262	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
118.04142	1927	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
120.04462	150907	"Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
121.03984	67610	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
122.06016	5909	"Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
122.75254	1678
150.98424	1930
165.1024	143887	"Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
173.50876	2616
200.05632	2056
208.52768	2170

NAME: Formetanate_2
SCANNUMBER: 1161
RETENTIONTIME: 1.13043
PRECURSORMZ: 222.1239
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15N3O2
INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
91.05441	6330	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.03365	27201	"Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
107.04935	4024	"Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
111.04435	131558	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
115.05429	3711	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06996	5571	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.04177	4476	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
120.04462	274740	"Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
121.03984	113412	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
122.06016	7843	"Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
124.07605	4049	"Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
135.04427	4178	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
145.06488	3067	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
164.95049	3848
165.1024	263802	"Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"

NAME: Mexacarbate
SCANNUMBER: 1328
RETENTIONTIME: 1.682191
PRECURSORMZ: 223.1443
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H18N2O2
INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
134.07283	2632951	"Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
136.07611	26036728	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
150.092	1572118	"Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
151.09932	54847764	"Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
166.12282	1541928	"Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"

NAME: Monceren
SCANNUMBER: 3999
RETENTIONTIME: 7.14553
PRECURSORMZ: 329.1426
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H21N2OCl
INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
INCHI: 
SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
89.03881	550831	"Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
94.06543	635265	"Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
106.06545	446416	"Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
125.01307	512150
125.01532	37442116	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"

NAME: Desmedipham
SCANNUMBER: 2271
RETENTIONTIME: 6.430396
PRECURSORMZ: 301.1192
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H16N2O4
INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 3
136.03947	1773399	"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
154.04993	1002798	"Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
182.08162	6480130	"Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"

NAME: Phenmedipham
SCANNUMBER: 2458
RETENTIONTIME: 6.570995
PRECURSORMZ: 301.1185
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H16N2O4
INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
INCHI: 
SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 2
136.03947	2596929	"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
168.06587	7038054	"Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"