--- a/macros.xml	Tue Mar 22 16:08:45 2022 +0000
+++ b/macros.xml	Fri Jul 22 16:49:20 2022 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">0.14.0</token>
+    <token name="@TOOL_VERSION@">0.15.0</token>
 
     <xml name="creator">
         <creator>
@@ -8,6 +8,11 @@
                 familyName="Hecht"
                 url="https://github.com/hechth"
                 identifier="0000-0001-6744-996X" />
+            <person
+                givenName="Zargham"
+                familyName="Ahmad"
+                url="https://github.com/zargham-ahmad"
+                identifier="0000-0002-6096-224X" />
             <organization
                 url="https://www.recetox.muni.cz/"
                 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp	Fri Jul 22 16:49:20 2022 +0000
@@ -0,0 +1,6547 @@
+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"
\ No newline at end of file