diff test-data/convert/msp_out.msp @ 9:4015f250a5a1 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32

--- a/test-data/convert/msp_out.msp	Thu May 18 13:23:25 2023 +0000
+++ b/test-data/convert/msp_out.msp	Thu May 25 09:05:36 2023 +0000
@@ -1,5 +1,4 @@
 SCANNUMBER: 1161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C4H10NO3PS
@@ -8,14 +7,15 @@
 SMILES: COP(=O)(N=C(O)C)SC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.09368    1128.0
 93.11512    1241.0
@@ -35,7 +35,6 @@
 173.5094    2353.0
 
 SCANNUMBER: 2257
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H11NO2
@@ -44,19 +43,19 @@
 SMILES: CN=C(Oc1cccc2c1cccc2)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 145.06491   1326147.0
 
 SCANNUMBER: 1516
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H16NO5P
@@ -65,14 +64,15 @@
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 112.074     102027.0
 112.07591   9070987.0
@@ -81,7 +81,6 @@
 238.08437   2973124.0
 
 SCANNUMBER: 1865
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO3PS2
@@ -90,14 +89,15 @@
 SMILES: CN=C(CSP(=S)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 88.0219     548446.0
 124.98233   183861.0
@@ -109,7 +109,6 @@
 230.00722   497851.0
 
 SCANNUMBER: 3852
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H22NO4Cl
@@ -118,14 +117,15 @@
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 114.05532   468862.0
 125.01571   886745.0
@@ -151,7 +151,6 @@
 301.06311   4060551.0
 
 SCANNUMBER: 1009
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C2H8NO2PS
@@ -160,14 +159,15 @@
 SMILES: COP(=O)(SC)N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 98.00042    37721.0
 109.98272   71172.0
@@ -175,7 +175,6 @@
 127.99321   75837.0
 
 SCANNUMBER: 1924
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H13O6P
@@ -184,14 +183,15 @@
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 99.04416    295529.0
 127.01563   1960973.0
@@ -199,7 +199,6 @@
 225.05209   101872.0
 
 SCANNUMBER: 1246
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO4PS
@@ -208,14 +207,15 @@
 SMILES: CN=C(CSP(=O)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 104.01654   86844.0
 124.98233   194375.0
@@ -224,7 +224,6 @@
 142.99275   4310988.0
 
 SCANNUMBER: 5447
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H20O6P2S3
@@ -233,14 +232,15 @@
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 124.98233   218400.0
 125.00596   124192.0
@@ -288,7 +288,6 @@
 387.9765    125383.0
 
 SCANNUMBER: 1625
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C4H8O4Cl3P
@@ -297,14 +296,15 @@
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 93.01007    104589.0
 97.00512    72293.0
@@ -312,7 +312,6 @@
 127.01563   3150219.0
 
 SCANNUMBER: 2002
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H18NO4PS2
@@ -321,21 +320,21 @@
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 118.03215   464396.0
 146.06366   10321336.0
 288.04907   1456244.0
 
 SCANNUMBER: 1209
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
@@ -344,14 +343,15 @@
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
 106.03234   330646.0
@@ -364,7 +364,6 @@
 223.07454   90546.0
 
 SCANNUMBER: 4766
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H30N2O5S
@@ -373,14 +372,15 @@
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 90.03748    30498.0
 102.00096   69259.0
@@ -406,7 +406,6 @@
 195.04765   2265269.0
 
 SCANNUMBER: 1209
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
@@ -415,14 +414,15 @@
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
 106.03234   330646.0
@@ -435,7 +435,6 @@
 223.07454   90546.0
 
 SCANNUMBER: 4928
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H26N2O5S
@@ -444,14 +443,15 @@
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
 87.02665    170322.0
 90.03748    426298.0
@@ -504,7 +504,6 @@
 195.04765   11849349.0
 
 SCANNUMBER: 3333
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N3OS
@@ -513,14 +512,15 @@
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     456372.0
 109.01102   367319.0
@@ -532,7 +532,6 @@
 165.04836   9598566.0
 
 SCANNUMBER: 1984
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H16N4OS
@@ -541,14 +540,15 @@
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 88.0219     230604.0
 89.01719    2030070.0
@@ -561,7 +561,6 @@
 172.09081   12592908.0
 
 SCANNUMBER: 2185
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H8N4OS
@@ -570,14 +569,15 @@
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.04957    154355.0
 94.0652     188105.0
@@ -588,7 +588,6 @@
 127.99126   615346.0
 
 SCANNUMBER: 2307
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
@@ -597,14 +596,15 @@
 SMILES: CCSCc1ccccc1OC(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    42106.0
 105.04477   32913.0
@@ -614,7 +614,6 @@
 147.93529   2678.0
 
 SCANNUMBER: 2724
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
@@ -623,14 +622,15 @@
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 121.06488   799606.0
 122.07284   96691.0
@@ -638,7 +638,6 @@
 226.08951   145633.0
 
 SCANNUMBER: 1753
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO3
@@ -647,14 +646,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05442    804154.0
 95.04929    737907.0
@@ -668,7 +668,6 @@
 147.08089   104307.0
 
 SCANNUMBER: 4866
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N2O2Cl
@@ -677,14 +676,15 @@
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 94.04169    27706.0
 98.99973    58512.0
@@ -722,7 +722,6 @@
 249.18484   96150.0
 
 SCANNUMBER: 2586
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13N2OCl
@@ -731,14 +730,15 @@
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 89.03883    57032.0
 95.04929    125786.0
@@ -756,7 +756,6 @@
 168.02145   83345.0
 
 SCANNUMBER: 2273
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H22N2O
@@ -765,14 +764,15 @@
 SMILES: CN(C(=NC1CCCCCCC1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.07108    1303776.0
 111.11694   18709.0
@@ -780,7 +780,6 @@
 147.93768   15209.0
 
 SCANNUMBER: 3582
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H21NO4
@@ -789,14 +788,15 @@
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 152.07103   98482.0
 180.06563   117586.0
@@ -807,7 +807,6 @@
 268.15411   115526.0
 
 SCANNUMBER: 5619
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H9N2O2ClF2
@@ -816,21 +815,21 @@
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 141.01498   340685.0
 158.04167   9035608.0
 311.03952   2283440.0
 
 SCANNUMBER: 3192
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2OCl2
@@ -839,14 +838,15 @@
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 123.99487   30141.0
 125.00295   82231.0
@@ -858,7 +858,6 @@
 187.96654   38425.0
 
 SCANNUMBER: 1320
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
@@ -867,14 +866,15 @@
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    26554.0
 123.04434   805609.0
@@ -884,7 +884,6 @@
 224.12801   18664.0
 
 SCANNUMBER: 1667
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
@@ -893,14 +892,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 109.02843   576717.0
 167.07042   2075283.0
@@ -908,7 +908,6 @@
 224.12801   22894.0
 
 SCANNUMBER: 2735
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
@@ -917,14 +916,15 @@
 SMILES: CCC(c1ccccc1OC(=NC)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 95.04929    2304002.0
 151.1118    339052.0
@@ -933,7 +933,6 @@
 208.15242   67196.0
 
 SCANNUMBER: 7794
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H11N2O3ClF6
@@ -942,14 +941,15 @@
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 140.03102   198040.0
 141.01498   8731300.0
@@ -962,7 +962,6 @@
 409.68002   103253.0
 
 SCANNUMBER: 1879
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N2OF3
@@ -971,14 +970,15 @@
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 133.02617   72647.0
 140.03056   412576.0
@@ -996,7 +996,6 @@
 192.06305   82452.0
 
 SCANNUMBER: 3521
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H10N3OCl
@@ -1005,14 +1004,15 @@
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.04498    1144138.0
 94.06544    222850.0
@@ -1022,7 +1022,6 @@
 155.00107   2962225.0
 
 SCANNUMBER: 1109
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO4
@@ -1031,14 +1030,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 135.08051   61121.0
 163.07562   1270756.0
@@ -1049,7 +1049,6 @@
 238.10802   398788.0
 
 SCANNUMBER: 7519
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O7ClF3
@@ -1058,14 +1057,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
 104.04956   303700.0
 127.04175   99545.0
@@ -1107,7 +1107,6 @@
 223.01553   87858.0
 
 SCANNUMBER: 3798
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H28N2O3
@@ -1116,14 +1115,15 @@
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 116.07085   2061421.0
 117.10262   213026.0
@@ -1136,7 +1136,6 @@
 321.21719   658523.0
 
 SCANNUMBER: 2221
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O
@@ -1145,14 +1144,15 @@
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 91.05442    804905.0
 92.04957    254047.0
@@ -1183,7 +1183,6 @@
 165.10242   74899.0
 
 SCANNUMBER: 3991
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2O2Cl2
@@ -1192,14 +1191,15 @@
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 123.99524   160993.0
 125.00295   934482.0
@@ -1220,7 +1220,6 @@
 216.99352   182540.0
 
 SCANNUMBER: 2948
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Br
@@ -1229,14 +1228,15 @@
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 90.03403    60649.0
 91.04183    2389714.0
@@ -1255,7 +1255,6 @@
 226.98169   352678.0
 
 SCANNUMBER: 2345
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Cl
@@ -1264,14 +1263,15 @@
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.03403    245033.0
 91.04183    266487.0
@@ -1291,7 +1291,6 @@
 183.03224   448058.0
 
 SCANNUMBER: 6056
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
@@ -1300,14 +1299,15 @@
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 88.03963    3398675.0
 116.07085   7870537.0
@@ -1315,7 +1315,6 @@
 302.13986   4154405.0
 
 SCANNUMBER: 1173
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H12N2O
@@ -1324,14 +1323,15 @@
 SMILES: CN(C(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 90.94795    13666.0
 92.04957    465012.0
@@ -1343,7 +1343,6 @@
 120.04464   89335.0
 
 SCANNUMBER: 2001
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2
@@ -1352,14 +1351,15 @@
 SMILES: CN=C(Oc1ccccc1C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 95.04929    1741248.0
 137.09615   1255669.0
@@ -1367,7 +1367,6 @@
 194.11743   393850.0
 
 SCANNUMBER: 8910
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H18N3O4Cl
@@ -1376,14 +1375,15 @@
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 162.0554    983545.0
 163.06332   1950324.0
@@ -1398,7 +1398,6 @@
 388.10776   6476718.0
 
 SCANNUMBER: 3358
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
@@ -1407,14 +1406,15 @@
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     933541.0
 93.0575     170423.0
@@ -1426,7 +1426,6 @@
 137.07117   1760320.0
 
 SCANNUMBER: 3451
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
@@ -1435,14 +1434,15 @@
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04957    227079.0
 93.0575     48287.0
@@ -1454,7 +1454,6 @@
 137.07117   494688.0
 
 SCANNUMBER: 6489
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16NOClS
@@ -1463,21 +1462,21 @@
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 89.03883    1114558.0
 98.99973    585236.0
 125.01533   28327212.0
 
 SCANNUMBER: 5946
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H10N2O3ClF3
@@ -1486,14 +1485,15 @@
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 113.01541   658622.0
 129.01042   138249.0
@@ -1504,7 +1504,6 @@
 178.04784   200379.0
 
 SCANNUMBER: 3629
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13NO2
@@ -1513,14 +1512,15 @@
 SMILES: CC(OC(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 91.05442    8291.0
 93.0575     2806.0
@@ -1537,7 +1537,6 @@
 152.0343    3135.0
 
 SCANNUMBER: 1562
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO3
@@ -1546,14 +1545,15 @@
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.03366    11976.0
 111.04436   1112660.0
@@ -1563,7 +1563,6 @@
 210.11256   38244.0
 
 SCANNUMBER: 4942
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2OCl2
@@ -1572,14 +1571,15 @@
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 88.11217    614563.0
 114.09161   31817.0
@@ -1595,7 +1595,6 @@
 187.96652   106090.0
 
 SCANNUMBER: 1410
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H18N4O2
@@ -1604,14 +1603,15 @@
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.07622    1062158.0
 94.05271    17085.0
@@ -1631,7 +1631,6 @@
 195.16029   68565.0
 
 SCANNUMBER: 3089
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
@@ -1640,21 +1639,21 @@
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 109.0651    1911986.0
 151.1118    3833728.0
 208.13309   173991.0
 
 SCANNUMBER: 2984
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H17N5S
@@ -1663,14 +1662,15 @@
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    494786.0
 91.03273    2410460.0
@@ -1689,7 +1689,6 @@
 228.12772   94575.0
 
 SCANNUMBER: 7002
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O5
@@ -1698,14 +1697,15 @@
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
 120.04499   298934.0
 129.04543   475852.0
@@ -1755,7 +1755,6 @@
 372.10004   167044.0
 
 SCANNUMBER: 7850
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H23NO3
@@ -1764,14 +1763,15 @@
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05441    11560916.0
 105.0702    367839.0
@@ -1783,7 +1783,6 @@
 148.11217   23207426.0
 
 SCANNUMBER: 6328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H12N2OCl2
@@ -1792,14 +1791,15 @@
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 96.04461    588528.0
 111.99506   131288.0
@@ -1830,7 +1830,6 @@
 307.06335   2958245.0
 
 SCANNUMBER: 2756
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2O3
@@ -1839,14 +1838,15 @@
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.07622    86855.0
 100.07591   86451.0
@@ -1862,7 +1862,6 @@
 237.12401   187935.0
 
 SCANNUMBER: 6914
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H14N3O3Cl2F3
@@ -1871,14 +1870,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
 87.03558    102938.0
 92.03108    108928.0
@@ -1957,7 +1957,6 @@
 345.99677   2618042.0
 
 SCANNUMBER: 5260
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H14N5O2BrCl2
@@ -1966,14 +1965,15 @@
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 283.92297   5735542.0
 450.93774   4907420.0
@@ -1981,7 +1981,6 @@
 481.97949   1501231.0
 
 SCANNUMBER: 9818
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H8N4Cl2
@@ -1990,14 +1989,15 @@
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 92.0498     44376.0
 102.03414   382179.0
@@ -2006,7 +2006,6 @@
 138.01057   2494447.0
 
 SCANNUMBER: 5584
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3
@@ -2015,14 +2014,15 @@
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.03882    250501.0
 91.05441    2917894.0
@@ -2094,7 +2094,6 @@
 226.13422   16374867.0
 
 SCANNUMBER: 614
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
@@ -2103,14 +2102,15 @@
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 85.05116    569181.0
 108.05576   364390.0
@@ -2123,7 +2123,6 @@
 167.10403   54669.0
 
 SCANNUMBER: 946
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
@@ -2132,14 +2131,15 @@
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.05095    323769.0
 100.08693   5287.0
@@ -2155,7 +2155,6 @@
 167.10403   33800.0
 
 SCANNUMBER: 7508
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H22N2O3
@@ -2164,14 +2163,15 @@
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 89.03882    267042.0
 91.05465    1177860.0
@@ -2200,7 +2200,6 @@
 223.09956   719508.0
 
 SCANNUMBER: 11226
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H22N2O
@@ -2209,14 +2208,15 @@
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    199112.0
 103.05439   73599.0
@@ -2234,7 +2234,6 @@
 161.13255   3701806.0
 
 SCANNUMBER: 5614
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17NO2Cl2
@@ -2243,14 +2242,15 @@
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.01299    111399.0
 97.10134    4001007.0
@@ -2260,7 +2260,6 @@
 302.0708    49250.0
 
 SCANNUMBER: 10879
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C24H27N3O4
@@ -2269,14 +2268,15 @@
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
 91.04206    117996.0
 91.05465    106024.0
@@ -2370,7 +2370,6 @@
 366.14682   271014.0
 
 SCANNUMBER: 1609
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H6N3OF3
@@ -2379,14 +2378,15 @@
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 98.04052    1513015.0
 101.01998   130358.0
@@ -2412,7 +2412,6 @@
 203.04269   761411.0
 
 SCANNUMBER: 7721
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H16N4O5ClF
@@ -2421,14 +2420,15 @@
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
 90.03426    262008.0
 93.0339     81235.0
@@ -2517,7 +2517,6 @@
 383.03424   104628.0
 
 SCANNUMBER: 3979
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H16NO2F3
@@ -2526,14 +2525,15 @@
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 111.04436   4020810.0
 121.03985   3392917.0
@@ -2549,7 +2549,6 @@
 262.06796   878870.0
 
 SCANNUMBER: 3970
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
@@ -2558,19 +2557,19 @@
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 95.01299    22120298.0
 
 SCANNUMBER: 2732
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H14N2OCl2
@@ -2579,14 +2578,15 @@
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 102.04659   83349.0
 109.0761    370634.0
@@ -2607,7 +2607,6 @@
 255.00883   411510.0
 
 SCANNUMBER: 2109
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N5O2Cl
@@ -2616,14 +2615,15 @@
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
 99.05553    45726.0
 105.04505   49039.0
@@ -2663,7 +2663,6 @@
 209.05885   3531093.0
 
 SCANNUMBER: 7168
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22NO4Cl
@@ -2672,14 +2671,15 @@
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 204.10207   530532.0
 328.11053   16472820.0
@@ -2688,7 +2688,6 @@
 412.13226   2828841.0
 
 SCANNUMBER: 7089
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3
@@ -2697,14 +2696,15 @@
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
 89.03882    517274.0
 90.03403    2492239.0
@@ -2810,7 +2810,6 @@
 224.119     13923746.0
 
 SCANNUMBER: 1471
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N4O3
@@ -2819,14 +2818,15 @@
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 87.07939    212770.0
 100.0872    147065.0
@@ -2843,7 +2843,6 @@
 203.11415   399504.0
 
 SCANNUMBER: 8648
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C24H16N4O2F6
@@ -2852,14 +2851,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
 89.03882    112603.0
 92.0498     159120.0
@@ -2896,7 +2896,6 @@
 330.08609   207585.0
 
 SCANNUMBER: 3592
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H21NO4
@@ -2905,14 +2904,15 @@
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 91.05441    81742.0
 105.06991   446715.0
@@ -2940,7 +2940,6 @@
 220.13348   136200.0
 
 SCANNUMBER: 4181
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N4Cl
@@ -2949,14 +2948,15 @@
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    46919.0
 98.99973    29039.0
@@ -2978,7 +2978,6 @@
 178.04208   93247.0
 
 SCANNUMBER: 3029
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H18N2O4
@@ -2987,14 +2986,15 @@
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 102.05517   448694.0
 132.08089   139055.0
@@ -3005,7 +3005,6 @@
 279.13367   216370.0
 
 SCANNUMBER: 7968
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H16N3O2Cl3
@@ -3014,21 +3013,21 @@
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 265.95453   2776909.0
 308.00125   53942956.0
 376.03964   3704219.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3037,14 +3036,15 @@
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3064,7 +3064,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3073,14 +3072,15 @@
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3106,7 +3106,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 1328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N5O
@@ -3115,20 +3114,20 @@
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 96.04461    383408.0
 105.04506   15166273.0
 
 SCANNUMBER: 3243
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15NO2
@@ -3137,14 +3136,15 @@
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04956    222486.0
 95.04928    559755.0
@@ -3156,7 +3156,6 @@
 125.05998   14590636.0
 
 SCANNUMBER: 3684
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13N3
@@ -3165,14 +3164,15 @@
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
 91.05441    269141.0
 92.0498     1006183.0
@@ -3219,7 +3219,6 @@
 200.11862   13352280.0
 
 SCANNUMBER: 10159
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19NO3
@@ -3228,14 +3227,15 @@
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 91.05465    1995486.0
 95.04953    2794273.0
@@ -3260,7 +3260,6 @@
 199.07576   804230.0
 
 SCANNUMBER: 5448
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO2
@@ -3269,14 +3268,15 @@
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05465    4818532.0
 107.04936   268915.0
@@ -3288,7 +3288,6 @@
 136.03949   166339.0
 
 SCANNUMBER: 3190
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
@@ -3297,14 +3296,15 @@
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   10585697.0
 102.09142   415934.0
@@ -3312,7 +3312,6 @@
 144.13857   10367585.0
 
 SCANNUMBER: 8797
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
@@ -3321,14 +3320,15 @@
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 90.01088    682936.0
 91.05441    694638.0
@@ -3349,7 +3349,6 @@
 334.16821   933979.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3358,14 +3357,15 @@
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3385,7 +3385,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3394,14 +3393,15 @@
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3427,7 +3427,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 4753
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16N3O2Cl
@@ -3436,14 +3435,15 @@
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 91.05441    220380.0
 93.03366    110759.0
@@ -3481,7 +3481,6 @@
 197.073     124633.0
 
 SCANNUMBER: 8085
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19N2O4F3
@@ -3490,14 +3489,15 @@
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
 89.03905    311273.0
 91.05465    552137.0
@@ -3521,7 +3521,6 @@
 206.08214   362046.0
 
 SCANNUMBER: 7511
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16Cl3NO2
@@ -3530,14 +3529,15 @@
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 122.99966   189624.0
 158.97681   2350836.0
@@ -3548,7 +3548,6 @@
 203.99802   105210.0
 
 SCANNUMBER: 10658
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H8NOCl2F
@@ -3557,14 +3556,15 @@
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
 113.04024   951160.0
 123.00003   519051.0
@@ -3596,7 +3596,6 @@
 308.00415   16622164.0
 
 SCANNUMBER: 10564
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22O6
@@ -3605,14 +3604,15 @@
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
 91.05441    20240.0
 94.04169    8976.0
@@ -3734,7 +3734,6 @@
 377.13797   5836.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3743,14 +3742,15 @@
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3770,7 +3770,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3779,14 +3778,15 @@
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3812,7 +3812,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 3100
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
@@ -3821,14 +3820,15 @@
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   3396827.0
 102.09142   137060.0
@@ -3836,7 +3836,6 @@
 144.13857   3215019.0
 
 SCANNUMBER: 6504
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H6N2OS2
@@ -3845,14 +3844,15 @@
 SMILES: CSC(=O)c1cccc2c1snn2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 90.96726    85952.0
 91.05441    657143.0
@@ -3875,7 +3875,6 @@
 210.99977   327401.0
 
 SCANNUMBER: 3267
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H24N4O3S
@@ -3884,14 +3883,15 @@
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
 86.07153    235598.0
 93.07003    108137.0
@@ -3950,7 +3950,6 @@
 272.10626   143082.0
 
 SCANNUMBER: 5627
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H23N3OS
@@ -3959,14 +3958,15 @@
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 86.06017    3955916.0
 95.04928    722739.0
@@ -3977,7 +3977,6 @@
 208.05412   1036458.0
 
 SCANNUMBER: 2650
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13NO2S
@@ -3986,14 +3985,15 @@
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 86.99005    83162.0
 89.00569    35962.0
@@ -4018,7 +4018,6 @@
 166.03207   97516.0
 
 SCANNUMBER: 4128
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
@@ -4027,14 +4026,15 @@
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
 89.0422     26517.0
 91.05441    49957.0
@@ -4131,7 +4131,6 @@
 240.10542   8682.0
 
 SCANNUMBER: 7016
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
@@ -4140,14 +4139,15 @@
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.0422     98238.0
 91.05464    171745.0
@@ -4219,7 +4219,6 @@
 240.10542   87328.0
 
 SCANNUMBER: 1358
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H8N5O2ClS
@@ -4228,14 +4227,15 @@
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 113.01702   68898.0
 131.96729   1556136.0
@@ -4251,7 +4251,6 @@
 250.01668   782407.0
 
 SCANNUMBER: 4651
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H13N4O2ClS
@@ -4260,14 +4259,15 @@
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 108.01175   7160721.0
 216.03249   215458.0
@@ -4285,7 +4285,6 @@
 325.23611   85648.0
 
 SCANNUMBER: 2873
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H9N4OCl2F3S
@@ -4294,14 +4293,15 @@
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 212.94865   522963.0
 227.9595    466048.0
@@ -4316,7 +4316,6 @@
 350.94952   1933706.0
 
 SCANNUMBER: 3176
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H18O5S
@@ -4325,14 +4324,15 @@
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 121.06523   2086509.0
 149.09618   158152.0
@@ -4346,7 +4346,6 @@
 287.09497   1000737.0
 
 SCANNUMBER: 4022
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H17N3OS
@@ -4355,14 +4354,15 @@
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
 92.0498     32114948.0
 103.05439   9639649.0
@@ -4389,7 +4389,6 @@
 237.04855   688489.0
 
 SCANNUMBER: 3428
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H4N4OCl2F6S
@@ -4398,14 +4397,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 85.96982    4313.0
 113.00444   3712.0
@@ -4453,7 +4453,6 @@
 367.95102   6446.0
 
 SCANNUMBER: 3663
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3O2F4S
@@ -4462,14 +4461,15 @@
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 124.05603   201655.0
 152.0509    5487354.0
@@ -4478,7 +4478,6 @@
 364.07422   2107439.0
 
 SCANNUMBER: 7986
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H21N2O2ClS
@@ -4487,14 +4486,15 @@
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 115.0543    1419536.0
 116.06212   1728574.0
@@ -4516,7 +4516,6 @@
 228.02509   203533.0
 
 SCANNUMBER: 6090
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H14N2O2S
@@ -4525,14 +4524,15 @@
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05441    4904942.0
 93.07003    396728.0
@@ -4546,7 +4546,6 @@
 152.01669   272045.0
 
 SCANNUMBER: 1880
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13NO7S
@@ -4555,14 +4554,15 @@
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 92.0498     20384.0
 94.02896    22521.0
@@ -4587,7 +4587,6 @@
 294.05606   18376.0
 
 SCANNUMBER: 2365
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H21N5OS
@@ -4596,14 +4595,15 @@
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.03273    1224280.0
 103.03277   469421.0
@@ -4622,7 +4622,6 @@
 240.1284    1276547.0
 
 SCANNUMBER: 1932
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H14N4OS
@@ -4631,14 +4630,15 @@
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
 85.08886    22454.0
 87.00137    169483.0
@@ -4704,7 +4704,6 @@
 215.09644   112225.0
 
 SCANNUMBER: 2407
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
@@ -4713,14 +4712,15 @@
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
 91.03273    8009682.0
@@ -4739,7 +4739,6 @@
 200.09659   2036050.0
 
 SCANNUMBER: 8415
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H25N2OClS
@@ -4748,21 +4747,21 @@
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 147.11726   1746679.0
 309.0834    39061400.0
 365.14478   6893662.0
 
 SCANNUMBER: 1608
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H15N5S
@@ -4771,14 +4770,15 @@
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.03273    299056.0
 96.05597    10435853.0
@@ -4794,7 +4794,6 @@
 214.11266   506708.0
 
 SCANNUMBER: 2110
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H10N4O3Cl2F2S
@@ -4803,14 +4802,15 @@
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 92.03084    36986.0
 109.9793    24541.0
@@ -4862,7 +4862,6 @@
 336.99271   19232.0
 
 SCANNUMBER: 2407
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
@@ -4871,14 +4870,15 @@
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
 91.03273    8009682.0
@@ -4897,7 +4897,6 @@
 200.09659   2036050.0
 
 SCANNUMBER: 1232
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H7N3S
@@ -4906,14 +4905,15 @@
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.0498     482307.0
 131.06062   3699935.0
@@ -4924,7 +4924,6 @@
 202.04396   3731232.0
 
 SCANNUMBER: 1685
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H9N4ClS
@@ -4933,14 +4932,15 @@
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 90.03403    1177314.0
 91.04182    256154.0
@@ -4950,7 +4950,6 @@
 144.02113   633179.0
 
 SCANNUMBER: 1108
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H10N5O3ClS
@@ -4959,14 +4958,15 @@
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 131.96729   856494.0
 174.9729    61417.0
@@ -4980,7 +4980,6 @@
 292.02722   584625.0
 
 SCANNUMBER: 2638
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H7N3S
@@ -4989,14 +4988,15 @@
 SMILES: Cc1cccc2c1n1cnnc1s2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 92.0498     1103195.0
 109.01101   3220386.0
@@ -5010,7 +5010,6 @@
 190.04391   4390148.0
 
 SCANNUMBER: 2801
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OCl2
@@ -5019,14 +5018,15 @@
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
 129.01041   62692.0
 138.99483   4713270.0
@@ -5090,7 +5090,6 @@
 279.06857   114232.0
 
 SCANNUMBER: 3202
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N4Cl
@@ -5099,14 +5098,15 @@
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 89.03882    491858.0
 91.05441    1708709.0
@@ -5119,7 +5119,6 @@
 163.0309    736285.0
 
 SCANNUMBER: 3422
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H8N5OCl2F
@@ -5128,14 +5127,15 @@
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 108.02471   848273.0
 123.99523   983397.0
@@ -5161,7 +5161,6 @@
 349.98984   271485.0
 
 SCANNUMBER: 1408
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H13N3OF2
@@ -5170,14 +5169,15 @@
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 109.04492   5549990.0
 113.03991   603136.0
@@ -5192,7 +5192,6 @@
 215.0668    353163.0
 
 SCANNUMBER: 1202
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H8N2O
@@ -5201,14 +5200,15 @@
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 92.0498     2714348.0
 103.05439   924742.0
@@ -5227,7 +5227,6 @@
 185.0714    6790632.0
 
 SCANNUMBER: 1619
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
@@ -5236,14 +5235,15 @@
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    111896.0
 125.01532   6537308.0
@@ -5251,7 +5251,6 @@
 139.00581   166501.0
 
 SCANNUMBER: 1786
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
@@ -5260,14 +5259,15 @@
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    144933.0
 125.01532   8553550.0
@@ -5275,7 +5275,6 @@
 139.00581   198856.0
 
 SCANNUMBER: 2657
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H19N3OCl2
@@ -5284,14 +5283,15 @@
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 122.99965   485826.0
 125.01532   529574.0
@@ -5306,7 +5306,6 @@
 199.00793   579087.0
 
 SCANNUMBER: 4342
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N3O3Cl2
@@ -5315,14 +5314,15 @@
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 129.07021   341601.0
 139.00626   338485.0
@@ -5339,7 +5339,6 @@
 264.98291   3756956.0
 
 SCANNUMBER: 3119
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3OCl2
@@ -5348,14 +5347,15 @@
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
 87.0807     115189.0
 110.0716    52760.0
@@ -5411,7 +5411,6 @@
 278.02554   102202.0
 
 SCANNUMBER: 3124
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H13N3OClF
@@ -5420,14 +5419,15 @@
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.05464    783917.0
 101.03878   454726.0
@@ -5443,7 +5443,6 @@
 141.01048   1219612.0
 
 SCANNUMBER: 2581
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3O2Cl2
@@ -5452,14 +5451,15 @@
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 122.99965   480348.0
 125.01532   599928.0
@@ -5473,7 +5473,6 @@
 199.00793   567443.0
 
 SCANNUMBER: 1043
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H19N3O
@@ -5482,14 +5481,15 @@
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
 93.07027    325229.0
 95.06072    869968.0
@@ -5525,7 +5525,6 @@
 210.15997   2414378.0
 
 SCANNUMBER: 2543
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17N3OCl2
@@ -5534,14 +5533,15 @@
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 115.05463   149487.0
 123.00002   104704.0
@@ -5561,7 +5561,6 @@
 188.98734   151249.0
 
 SCANNUMBER: 3476
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
@@ -5570,14 +5569,15 @@
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    79221.0
 95.08585    152078.0
@@ -5599,7 +5599,6 @@
 191.06258   291856.0
 
 SCANNUMBER: 3161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H22N3OCl
@@ -5608,14 +5607,15 @@
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 95.08585    468079.0
 107.08563   155599.0
@@ -5632,7 +5632,6 @@
 191.06258   194319.0
 
 SCANNUMBER: 1883
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OClF
@@ -5641,14 +5640,15 @@
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 113.03991   15277.0
 123.02419   689099.0
@@ -5711,7 +5711,6 @@
 270.04846   16960.0
 
 SCANNUMBER: 1764
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H20N3OCl
@@ -5720,14 +5719,15 @@
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 87.0807     394679.0
 89.03882    144548.0
@@ -5753,7 +5753,6 @@
 173.50876   86407.0
 
 SCANNUMBER: 2459
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15N3Cl2
@@ -5762,14 +5761,15 @@
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 102.04659   746383.0
 122.99965   1405085.0
@@ -5778,7 +5778,6 @@
 172.99223   3885430.0
 
 SCANNUMBER: 3131
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3O2Cl2
@@ -5787,14 +5786,15 @@
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 122.99965   303053.0
 158.97626   24240670.0
@@ -5803,7 +5803,6 @@
 190.96622   431621.0
 
 SCANNUMBER: 2993
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H22N3OCl
@@ -5812,14 +5811,15 @@
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 89.03882    78455.0
 103.05439   150981.0
@@ -5838,7 +5838,6 @@
 179.0621    93619.0
 
 SCANNUMBER: 1845
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H11N3OCl2F4
@@ -5847,14 +5846,15 @@
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 115.05463   210733.0
 149.01559   493803.0
@@ -5864,7 +5864,6 @@
 184.99236   249943.0
 
 SCANNUMBER: 2640
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N3OClF3
@@ -5873,20 +5872,20 @@
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 278.05542   29552484.0
 346.09351   955540.0
 
 SCANNUMBER: 2549
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H20N3OCl
@@ -5895,14 +5894,15 @@
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 89.03882    57349.0
 91.05464    43853.0
@@ -5965,7 +5965,6 @@
 196.12456   74697.0
 
 SCANNUMBER: 3229
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C43H69NO10
@@ -5974,14 +5973,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 85.06505    76410.0
 87.04429    159491.0
@@ -6006,7 +6006,6 @@
 213.09132   89441.0
 
 SCANNUMBER: 3373
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C49H75NO13
@@ -6015,14 +6014,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 95.04928    292923.0
 98.06031    268499.0
@@ -6037,7 +6037,6 @@
 173.50876   230972.0
 
 SCANNUMBER: 1283
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H33NO
@@ -6046,14 +6045,15 @@
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    1025363.0
 98.09655    5764430.0
@@ -6071,7 +6071,6 @@
 304.26379   2555976.0
 
 SCANNUMBER: 4501
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H24O4Cl2
@@ -6080,21 +6079,21 @@
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 313.03357   548684.0
 313.03952   12618725.0
 411.11246   2380661.0
 
 SCANNUMBER: 2899
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C41H65NO10
@@ -6103,14 +6102,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 85.06505    290872.0
 95.08585    281431.0
@@ -6138,7 +6138,6 @@
 225.09103   339682.0
 
 SCANNUMBER: 1978
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H27NO5
@@ -6147,14 +6146,15 @@
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 117.07031   3145654.0
 119.08569   1788706.0
@@ -6183,7 +6183,6 @@
 302.17508   467268.0
 
 SCANNUMBER: 2785
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C42H69NO10
@@ -6192,14 +6191,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 87.04429    367892.0
 95.04928    288081.0
@@ -6222,7 +6222,6 @@
 217.12222   236328.0
 
 SCANNUMBER: 1646
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C25H24N4F6
@@ -6231,14 +6230,15 @@
 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)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 86.09703    592073.0
 97.07668    1102254.0
@@ -6290,7 +6290,6 @@
 495.20059   2433116.0
 
 SCANNUMBER: 742
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
@@ -6299,14 +6298,15 @@
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   176701.0
 122.06016   1917070.0
@@ -6315,7 +6315,6 @@
 152.10725   186336.0
 
 SCANNUMBER: 1198
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
@@ -6324,14 +6323,15 @@
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   247123.0
 122.06016   2666029.0
@@ -6340,7 +6340,6 @@
 152.10725   242082.0
 
 SCANNUMBER: 687
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
@@ -6349,20 +6348,20 @@
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     201548.0
 102.05516   5038638.0
 
 SCANNUMBER: 1108
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
@@ -6371,20 +6370,20 @@
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     107829.0
 102.05516   2507023.0
 
 SCANNUMBER: 711
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
@@ -6393,14 +6392,15 @@
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 93.03365    1796.0
 107.04935   1981.0
@@ -6417,7 +6417,6 @@
 208.52768   2170.0
 
 SCANNUMBER: 1161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
@@ -6426,14 +6425,15 @@
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.05441    6330.0
 93.03365    27201.0
@@ -6452,7 +6452,6 @@
 165.1024    263802.0
 
 SCANNUMBER: 1328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O2
@@ -6461,14 +6460,15 @@
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 134.07283   2632951.0
 136.07611   26036728.0
@@ -6477,7 +6477,6 @@
 166.12282   1541928.0
 
 SCANNUMBER: 3999
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H21N2OCl
@@ -6486,14 +6485,15 @@
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 89.03881    550831.0
 94.06543    635265.0
@@ -6502,7 +6502,6 @@
 125.01532   37442116.0
 
 SCANNUMBER: 2271
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
@@ -6511,21 +6510,21 @@
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 136.03947   1773399.0
 154.04993   1002798.0
 182.08162   6480130.0
 
 SCANNUMBER: 2458
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
@@ -6534,14 +6533,15 @@
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 136.03947   2596929.0
 168.06587   7038054.0