--- a/test-data/convert/mgf_out.mgf	Thu May 18 13:23:25 2023 +0000
+++ b/test-data/convert/mgf_out.mgf	Thu May 25 09:05:36 2023 +0000
@@ -1,6 +1,5 @@
 BEGIN IONS
 SCANNUMBER=1161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C4H10NO3PS
@@ -9,7 +8,6 @@
 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=
@@ -17,7 +15,9 @@
 COMPOUND_NAME=Acephate
 RETENTION_TIME=1.232997
 PRECURSOR_MZ=184.0194
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.09368 1128.0 
 93.11512 1241.0 
 95.10279 1118.0 
@@ -38,7 +38,6 @@
 
 BEGIN IONS
 SCANNUMBER=2257
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H11NO2
@@ -47,7 +46,6 @@
 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=
@@ -56,13 +54,14 @@
 COMPOUND_NAME=Carbaryl
 RETENTION_TIME=5.259445
 PRECURSOR_MZ=202.0863
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 145.06491 1326147.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=1516
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H16NO5P
@@ -71,7 +70,6 @@
 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=
@@ -80,7 +78,9 @@
 COMPOUND_NAME=Dicrotophos
 RETENTION_TIME=2.025499
 PRECURSOR_MZ=238.0844
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 112.074 102027.0 
 112.07591 9070987.0 
 127.01563 3230337.0 
@@ -90,7 +90,6 @@
 
 BEGIN IONS
 SCANNUMBER=1865
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C5H12NO3PS2
@@ -99,7 +98,6 @@
 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=
@@ -108,7 +106,9 @@
 COMPOUND_NAME=Dimethoate
 RETENTION_TIME=2.866696
 PRECURSOR_MZ=230.0072
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.0219 548446.0 
 124.98233 183861.0 
 142.99275 722053.0 
@@ -121,7 +121,6 @@
 
 BEGIN IONS
 SCANNUMBER=3852
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H22NO4Cl
@@ -130,7 +129,6 @@
 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=
@@ -139,7 +137,9 @@
 COMPOUND_NAME=Dimethomorph
 RETENTION_TIME=7.060486
 PRECURSOR_MZ=388.1316
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 114.05532 468862.0 
 125.01571 886745.0 
 138.99484 4138370.0 
@@ -166,7 +166,6 @@
 
 BEGIN IONS
 SCANNUMBER=1009
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C2H8NO2PS
@@ -175,7 +174,6 @@
 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=
@@ -184,7 +182,9 @@
 COMPOUND_NAME=Methamidophos
 RETENTION_TIME=1.153307
 PRECURSOR_MZ=142.0089
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 98.00042 37721.0 
 109.98272 71172.0 
 112.01607 2867923.0 
@@ -193,7 +193,6 @@
 
 BEGIN IONS
 SCANNUMBER=1924
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H13O6P
@@ -202,7 +201,6 @@
 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=
@@ -211,7 +209,9 @@
 COMPOUND_NAME=Mevinphos
 RETENTION_TIME=2.876307
 PRECURSOR_MZ=225.0525
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 99.04416 295529.0 
 127.01563 1960973.0 
 193.02605 1150190.0 
@@ -220,7 +220,6 @@
 
 BEGIN IONS
 SCANNUMBER=1246
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C5H12NO4PS
@@ -229,7 +228,6 @@
 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=
@@ -238,7 +236,9 @@
 COMPOUND_NAME=Omethoate
 RETENTION_TIME=1.33423
 PRECURSOR_MZ=214.0303
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 104.01654 86844.0 
 124.98233 194375.0 
 127.01563 4696021.0 
@@ -248,7 +248,6 @@
 
 BEGIN IONS
 SCANNUMBER=5447
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H20O6P2S3
@@ -257,7 +256,6 @@
 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=
@@ -266,7 +264,9 @@
 COMPOUND_NAME=Temephos
 RETENTION_TIME=7.736881
 PRECURSOR_MZ=466.9978
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 124.98233 218400.0 
 125.00596 124192.0 
 127.01563 590561.0 
@@ -315,7 +315,6 @@
 
 BEGIN IONS
 SCANNUMBER=1625
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C4H8O4Cl3P
@@ -324,7 +323,6 @@
 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=
@@ -333,7 +331,9 @@
 COMPOUND_NAME=Trichlorfon
 RETENTION_TIME=2.242985
 PRECURSOR_MZ=256.9308
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.01007 104589.0 
 97.00512 72293.0 
 112.99994 32292.0 
@@ -342,7 +342,6 @@
 
 BEGIN IONS
 SCANNUMBER=2002
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H18NO4PS2
@@ -351,7 +350,6 @@
 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=
@@ -360,7 +358,9 @@
 COMPOUND_NAME=Vamidothion
 RETENTION_TIME=2.914602
 PRECURSOR_MZ=288.0491
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 118.03215 464396.0 
 146.06366 10321336.0 
 288.04907 1456244.0 
@@ -368,7 +368,6 @@
 
 BEGIN IONS
 SCANNUMBER=1209
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N2O4S
@@ -377,7 +376,6 @@
 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=
@@ -386,7 +384,9 @@
 COMPOUND_NAME=Aldicarb sulfone
 RETENTION_TIME=1.483623
 PRECURSOR_MZ=223.075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06018 763151.0 
 106.03234 330646.0 
 120.04782 16624.0 
@@ -400,7 +400,6 @@
 
 BEGIN IONS
 SCANNUMBER=4766
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H30N2O5S
@@ -409,7 +408,6 @@
 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=
@@ -418,7 +416,9 @@
 COMPOUND_NAME=Benfuracarb
 RETENTION_TIME=7.163228
 PRECURSOR_MZ=411.1956
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03748 30498.0 
 102.00096 69259.0 
 109.02874 31641.0 
@@ -445,7 +445,6 @@
 
 BEGIN IONS
 SCANNUMBER=1209
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N2O4S
@@ -454,7 +453,6 @@
 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=
@@ -463,7 +461,9 @@
 COMPOUND_NAME=Butoxycarboxim
 RETENTION_TIME=1.483623
 PRECURSOR_MZ=223.075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06018 763151.0 
 106.03234 330646.0 
 120.04782 16624.0 
@@ -477,7 +477,6 @@
 
 BEGIN IONS
 SCANNUMBER=4928
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H26N2O5S
@@ -486,7 +485,6 @@
 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=
@@ -495,7 +493,9 @@
 COMPOUND_NAME=Furathiocarb
 RETENTION_TIME=7.19165
 PRECURSOR_MZ=383.1642
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.02665 170322.0 
 90.03748 426298.0 
 91.05442 232061.0 
@@ -549,7 +549,6 @@
 
 BEGIN IONS
 SCANNUMBER=3333
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N3OS
@@ -558,7 +557,6 @@
 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=
@@ -567,7 +565,9 @@
 COMPOUND_NAME=Methabenzthiazuron
 RETENTION_TIME=6.711947
 PRECURSOR_MZ=222.0702
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 456372.0 
 109.01102 367319.0 
 123.01394 375280.0 
@@ -580,7 +580,6 @@
 
 BEGIN IONS
 SCANNUMBER=1984
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H16N4OS
@@ -589,7 +588,6 @@
 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=
@@ -598,7 +596,9 @@
 COMPOUND_NAME=Tebuthiuron
 RETENTION_TIME=4.241355
 PRECURSOR_MZ=229.1121
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.0219 230604.0 
 89.01719 2030070.0 
 101.04233 435137.0 
@@ -612,7 +612,6 @@
 
 BEGIN IONS
 SCANNUMBER=2185
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H8N4OS
@@ -621,7 +620,6 @@
 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=
@@ -630,7 +628,9 @@
 COMPOUND_NAME=Thidiazuron
 RETENTION_TIME=4.909884
 PRECURSOR_MZ=221.0497
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04957 154355.0 
 94.0652 188105.0 
 95.04929 172328.0 
@@ -642,7 +642,6 @@
 
 BEGIN IONS
 SCANNUMBER=2307
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2S
@@ -651,7 +650,6 @@
 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=
@@ -660,7 +658,9 @@
 COMPOUND_NAME=Ethiofencarb
 RETENTION_TIME=5.074083
 PRECURSOR_MZ=226.09
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 42106.0 
 105.04477 32913.0 
 107.04936 243964.0 
@@ -671,7 +671,6 @@
 
 BEGIN IONS
 SCANNUMBER=2724
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2S
@@ -680,7 +679,6 @@
 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=
@@ -689,7 +687,9 @@
 COMPOUND_NAME=Methiocarb
 RETENTION_TIME=6.352629
 PRECURSOR_MZ=226.0899
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 121.06488 799606.0 
 122.07284 96691.0 
 169.06853 4882474.0 
@@ -698,7 +698,6 @@
 
 BEGIN IONS
 SCANNUMBER=1753
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H15NO3
@@ -707,7 +706,6 @@
 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=
@@ -716,7 +714,9 @@
 COMPOUND_NAME=Carbofuran
 RETENTION_TIME=4.14677
 PRECURSOR_MZ=222.1128
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 804154.0 
 95.04929 737907.0 
 105.03379 225770.0 
@@ -731,7 +731,6 @@
 
 BEGIN IONS
 SCANNUMBER=4866
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H15N2O2Cl
@@ -740,7 +739,6 @@
 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=
@@ -749,7 +747,9 @@
 COMPOUND_NAME=Chloroxuron
 RETENTION_TIME=6.824893
 PRECURSOR_MZ=291.09
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 94.04169 27706.0 
 98.99973 58512.0 
 106.06546 243512.0 
@@ -788,7 +788,6 @@
 
 BEGIN IONS
 SCANNUMBER=2586
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H13N2OCl
@@ -797,7 +796,6 @@
 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=
@@ -806,7 +804,9 @@
 COMPOUND_NAME=Chlortoluron
 RETENTION_TIME=5.193264
 PRECURSOR_MZ=213.0795
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03883 57032.0 
 95.04929 125786.0 
 96.04461 17062.0 
@@ -825,7 +825,6 @@
 
 BEGIN IONS
 SCANNUMBER=2273
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H22N2O
@@ -834,7 +833,6 @@
 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=
@@ -843,7 +841,9 @@
 COMPOUND_NAME=Cycluron
 RETENTION_TIME=5.00998
 PRECURSOR_MZ=199.1809
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.07108 1303776.0 
 111.11694 18709.0 
 147.92079 14411.0 
@@ -852,7 +852,6 @@
 
 BEGIN IONS
 SCANNUMBER=3582
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H21NO4
@@ -861,7 +860,6 @@
 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=
@@ -870,7 +868,9 @@
 COMPOUND_NAME=Diethofencarb
 RETENTION_TIME=6.124817
 PRECURSOR_MZ=268.1547
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 152.07103 98482.0 
 180.06563 117586.0 
 180.10194 441784.0 
@@ -882,7 +882,6 @@
 
 BEGIN IONS
 SCANNUMBER=5619
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H9N2O2ClF2
@@ -891,7 +890,6 @@
 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=
@@ -900,7 +898,9 @@
 COMPOUND_NAME=Diflubenzuron
 RETENTION_TIME=6.959446
 PRECURSOR_MZ=311.0396
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 141.01498 340685.0 
 158.04167 9035608.0 
 311.03952 2283440.0 
@@ -908,7 +908,6 @@
 
 BEGIN IONS
 SCANNUMBER=3192
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N2OCl2
@@ -917,7 +916,6 @@
 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=
@@ -926,7 +924,9 @@
 COMPOUND_NAME=Diuron
 RETENTION_TIME=5.711479
 PRECURSOR_MZ=233.0248
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 123.99487 30141.0 
 125.00295 82231.0 
 132.96072 233186.0 
@@ -939,7 +939,6 @@
 
 BEGIN IONS
 SCANNUMBER=1320
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H13NO4
@@ -948,7 +947,6 @@
 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=
@@ -957,7 +955,9 @@
 COMPOUND_NAME=Dioxacarb
 RETENTION_TIME=2.808769
 PRECURSOR_MZ=224.092
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 26554.0 
 123.04434 805609.0 
 162.05486 264649.0 
@@ -968,7 +968,6 @@
 
 BEGIN IONS
 SCANNUMBER=1667
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H13NO4
@@ -977,7 +976,6 @@
 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=
@@ -986,7 +984,9 @@
 COMPOUND_NAME=Bendiocarb
 RETENTION_TIME=4.036841
 PRECURSOR_MZ=224.092
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.02843 576717.0 
 167.07042 2075283.0 
 224.092 50305.0 
@@ -995,7 +995,6 @@
 
 BEGIN IONS
 SCANNUMBER=2735
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H17NO2
@@ -1004,7 +1003,6 @@
 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=
@@ -1013,7 +1011,9 @@
 COMPOUND_NAME=Fenobucarb
 RETENTION_TIME=5.279047
 PRECURSOR_MZ=208.1339
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 2304002.0 
 151.1118 339052.0 
 152.07103 1283617.0 
@@ -1023,7 +1023,6 @@
 
 BEGIN IONS
 SCANNUMBER=7794
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H11N2O3ClF6
@@ -1032,7 +1031,6 @@
 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=
@@ -1041,7 +1039,9 @@
 COMPOUND_NAME=Flufenoxuron
 RETENTION_TIME=7.258582
 PRECURSOR_MZ=489.044
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 140.03102 198040.0 
 141.01498 8731300.0 
 141.02489 125031.0 
@@ -1055,7 +1055,6 @@
 
 BEGIN IONS
 SCANNUMBER=1879
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N2OF3
@@ -1064,7 +1063,6 @@
 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=
@@ -1073,7 +1071,9 @@
 COMPOUND_NAME=Fluometuron
 RETENTION_TIME=4.295248
 PRECURSOR_MZ=233.0903
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 133.02617 72647.0 
 140.03056 412576.0 
 141.02579 30382.0 
@@ -1092,7 +1092,6 @@
 
 BEGIN IONS
 SCANNUMBER=3521
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H10N3OCl
@@ -1101,7 +1100,6 @@
 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=
@@ -1110,7 +1108,9 @@
 COMPOUND_NAME=Forchlorfenuron
 RETENTION_TIME=6.068144
 PRECURSOR_MZ=248.0593
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.04498 1144138.0 
 94.06544 222850.0 
 111.05567 15214406.0 
@@ -1121,7 +1121,6 @@
 
 BEGIN IONS
 SCANNUMBER=1109
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H15NO4
@@ -1130,7 +1129,6 @@
 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=
@@ -1139,7 +1137,9 @@
 COMPOUND_NAME=3-Hydroxycarbofuran
 RETENTION_TIME=2.534817
 PRECURSOR_MZ=238.1075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 135.08051 61121.0 
 163.07562 1270756.0 
 181.08611 3459316.0 
@@ -1151,7 +1151,6 @@
 
 BEGIN IONS
 SCANNUMBER=7519
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C22H17N3O7ClF3
@@ -1160,7 +1159,6 @@
 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=
@@ -1169,7 +1167,9 @@
 COMPOUND_NAME=Indoxacarb
 RETENTION_TIME=7.23968
 PRECURSOR_MZ=528.0795
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 104.04956 303700.0 
 127.04175 99545.0 
 128.06201 117126.0 
@@ -1212,7 +1212,6 @@
 
 BEGIN IONS
 SCANNUMBER=3798
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H28N2O3
@@ -1221,7 +1220,6 @@
 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=
@@ -1230,7 +1228,9 @@
 COMPOUND_NAME=Iprovalicarb
 RETENTION_TIME=6.291288
 PRECURSOR_MZ=321.218
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 116.07085 2061421.0 
 117.10262 213026.0 
 119.0857 8088768.0 
@@ -1244,7 +1244,6 @@
 
 BEGIN IONS
 SCANNUMBER=2221
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H18N2O
@@ -1253,7 +1252,6 @@
 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=
@@ -1262,7 +1260,9 @@
 COMPOUND_NAME=Isoproturon
 RETENTION_TIME=4.953308
 PRECURSOR_MZ=207.1494
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 804905.0 
 92.04957 254047.0 
 93.0575 33128.0 
@@ -1294,7 +1294,6 @@
 
 BEGIN IONS
 SCANNUMBER=3991
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N2O2Cl2
@@ -1303,7 +1302,6 @@
 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=
@@ -1312,7 +1310,9 @@
 COMPOUND_NAME=Linuron
 RETENTION_TIME=6.428301
 PRECURSOR_MZ=249.0202
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 123.99524 160993.0 
 125.00295 934482.0 
 126.01085 53171.0 
@@ -1334,7 +1334,6 @@
 
 BEGIN IONS
 SCANNUMBER=2948
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H11N2O2Br
@@ -1343,7 +1342,6 @@
 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=
@@ -1352,7 +1350,9 @@
 COMPOUND_NAME=Metobromuron
 RETENTION_TIME=5.555997
 PRECURSOR_MZ=259.0081
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 60649.0 
 91.04183 2389714.0 
 92.04957 214805.0 
@@ -1372,7 +1372,6 @@
 
 BEGIN IONS
 SCANNUMBER=2345
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H11N2O2Cl
@@ -1381,7 +1380,6 @@
 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=
@@ -1390,7 +1388,9 @@
 COMPOUND_NAME=Monolinuron
 RETENTION_TIME=5.086284
 PRECURSOR_MZ=215.0587
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 245033.0 
 91.04183 266487.0 
 92.0498 149734.0 
@@ -1411,7 +1411,6 @@
 
 BEGIN IONS
 SCANNUMBER=6056
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO4
@@ -1420,7 +1419,6 @@
 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=
@@ -1429,7 +1427,9 @@
 COMPOUND_NAME=Fenoxycarb
 RETENTION_TIME=7.007411
 PRECURSOR_MZ=302.1392
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.03963 3398675.0 
 116.07085 7870537.0 
 256.09756 3714539.0 
@@ -1438,7 +1438,6 @@
 
 BEGIN IONS
 SCANNUMBER=1173
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H12N2O
@@ -1447,7 +1446,6 @@
 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=
@@ -1456,7 +1454,9 @@
 COMPOUND_NAME=Fenuron
 RETENTION_TIME=2.603287
 PRECURSOR_MZ=165.1026
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.94795 13666.0 
 92.04957 465012.0 
 93.0575 10288.0 
@@ -1469,7 +1469,6 @@
 
 BEGIN IONS
 SCANNUMBER=2001
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2
@@ -1478,7 +1477,6 @@
 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=
@@ -1487,7 +1485,9 @@
 COMPOUND_NAME=Isoprocarb
 RETENTION_TIME=4.552796
 PRECURSOR_MZ=194.1181
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 1741248.0 
 137.09615 1255669.0 
 152.07103 658146.0 
@@ -1496,7 +1496,6 @@
 
 BEGIN IONS
 SCANNUMBER=8910
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H18N3O4Cl
@@ -1505,7 +1504,6 @@
 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=
@@ -1514,7 +1512,9 @@
 COMPOUND_NAME=Pyraclostrobin
 RETENTION_TIME=7.421628
 PRECURSOR_MZ=388.107
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 162.0554 983545.0 
 163.06332 1950324.0 
 164.07108 4818863.0 
@@ -1530,7 +1530,6 @@
 
 BEGIN IONS
 SCANNUMBER=3358
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H20N2O
@@ -1539,7 +1538,6 @@
 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=
@@ -1548,7 +1546,9 @@
 COMPOUND_NAME=Siduron_1
 RETENTION_TIME=5.922128
 PRECURSOR_MZ=233.1652
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 933541.0 
 93.0575 170423.0 
 94.06544 14211722.0 
@@ -1561,7 +1561,6 @@
 
 BEGIN IONS
 SCANNUMBER=3451
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H20N2O
@@ -1570,7 +1569,6 @@
 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=
@@ -1579,7 +1577,9 @@
 COMPOUND_NAME=Siduron_2
 RETENTION_TIME=6.048454
 PRECURSOR_MZ=233.1654
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04957 227079.0 
 93.0575 48287.0 
 94.06519 3308508.0 
@@ -1592,7 +1592,6 @@
 
 BEGIN IONS
 SCANNUMBER=6489
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16NOClS
@@ -1601,7 +1600,6 @@
 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=
@@ -1610,7 +1608,9 @@
 COMPOUND_NAME=Thiobencarb
 RETENTION_TIME=7.094566
 PRECURSOR_MZ=258.0717
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03883 1114558.0 
 98.99973 585236.0 
 125.01533 28327212.0 
@@ -1618,7 +1618,6 @@
 
 BEGIN IONS
 SCANNUMBER=5946
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H10N2O3ClF3
@@ -1627,7 +1626,6 @@
 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=
@@ -1636,7 +1634,9 @@
 COMPOUND_NAME=Triflumuron
 RETENTION_TIME=6.978649
 PRECURSOR_MZ=359.0412
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.01541 658622.0 
 129.01042 138249.0 
 138.011 140957.0 
@@ -1648,7 +1648,6 @@
 
 BEGIN IONS
 SCANNUMBER=3629
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H13NO2
@@ -1657,7 +1656,6 @@
 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=
@@ -1666,7 +1664,9 @@
 COMPOUND_NAME=Propham
 RETENTION_TIME=6.134321
 PRECURSOR_MZ=180.1022
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 8291.0 
 93.0575 2806.0 
 95.04929 8647.0 
@@ -1684,7 +1684,6 @@
 
 BEGIN IONS
 SCANNUMBER=1562
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO3
@@ -1693,7 +1692,6 @@
 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=
@@ -1702,7 +1700,9 @@
 COMPOUND_NAME=Propoxur
 RETENTION_TIME=3.894733
 PRECURSOR_MZ=210.1129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.03366 11976.0 
 111.04436 1112660.0 
 153.09126 254920.0 
@@ -1713,7 +1713,6 @@
 
 BEGIN IONS
 SCANNUMBER=4942
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16N2OCl2
@@ -1722,7 +1721,6 @@
 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=
@@ -1731,7 +1729,9 @@
 COMPOUND_NAME=Neburon
 RETENTION_TIME=6.834164
 PRECURSOR_MZ=275.0721
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.11217 614563.0 
 114.09161 31817.0 
 123.99487 30163.0 
@@ -1748,7 +1748,6 @@
 
 BEGIN IONS
 SCANNUMBER=1410
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H18N4O2
@@ -1757,7 +1756,6 @@
 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=
@@ -1766,7 +1764,9 @@
 COMPOUND_NAME=Pirimicarb
 RETENTION_TIME=2.886323
 PRECURSOR_MZ=239.1508
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.07622 1062158.0 
 94.05271 17085.0 
 109.07641 1234692.0 
@@ -1787,7 +1787,6 @@
 
 BEGIN IONS
 SCANNUMBER=3089
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H17NO2
@@ -1796,7 +1795,6 @@
 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=
@@ -1805,7 +1803,9 @@
 COMPOUND_NAME=Promecarb
 RETENTION_TIME=5.65392
 PRECURSOR_MZ=208.1339
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.0651 1911986.0 
 151.1118 3833728.0 
 208.13309 173991.0 
@@ -1813,7 +1813,6 @@
 
 BEGIN IONS
 SCANNUMBER=2984
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H17N5S
@@ -1822,7 +1821,6 @@
 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=
@@ -1831,7 +1829,9 @@
 COMPOUND_NAME=Ametryn
 RETENTION_TIME=4.38309
 PRECURSOR_MZ=228.1282
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 494786.0 
 91.03273 2410460.0 
 96.05421 57071.0 
@@ -1851,7 +1851,6 @@
 
 BEGIN IONS
 SCANNUMBER=7002
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C22H17N3O5
@@ -1860,7 +1859,6 @@
 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=
@@ -1869,7 +1867,9 @@
 COMPOUND_NAME=Azoxystrobin
 RETENTION_TIME=6.9269
 PRECURSOR_MZ=404.1249
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.04499 298934.0 
 129.04543 475852.0 
 130.0406 263606.0 
@@ -1920,7 +1920,6 @@
 
 BEGIN IONS
 SCANNUMBER=7850
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H23NO3
@@ -1929,7 +1928,6 @@
 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=
@@ -1938,7 +1936,9 @@
 COMPOUND_NAME=Benalaxyl
 RETENTION_TIME=7.079875
 PRECURSOR_MZ=326.1756
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 11560916.0 
 105.0702 367839.0 
 106.06546 647312.0 
@@ -1951,7 +1951,6 @@
 
 BEGIN IONS
 SCANNUMBER=6328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H12N2OCl2
@@ -1960,7 +1959,6 @@
 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=
@@ -1969,7 +1967,9 @@
 COMPOUND_NAME=Boscalid
 RETENTION_TIME=6.811709
 PRECURSOR_MZ=343.0408
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 96.04461 588528.0 
 111.99506 131288.0 
 112.03961 562594.0 
@@ -2001,7 +2001,6 @@
 
 BEGIN IONS
 SCANNUMBER=2756
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16N2O3
@@ -2010,7 +2009,6 @@
 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=
@@ -2019,7 +2017,9 @@
 COMPOUND_NAME=Carbetamide
 RETENTION_TIME=3.923062
 PRECURSOR_MZ=237.1238
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.07622 86855.0 
 100.07591 86451.0 
 118.08654 1614784.0 
@@ -2036,7 +2036,6 @@
 
 BEGIN IONS
 SCANNUMBER=6914
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H14N3O3Cl2F3
@@ -2045,7 +2044,6 @@
 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=
@@ -2054,7 +2052,9 @@
 COMPOUND_NAME=Carfentrazone ethyl
 RETENTION_TIME=6.898515
 PRECURSOR_MZ=412.045
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.03558 102938.0 
 92.03108 108928.0 
 140.99028 93612.0 
@@ -2134,7 +2134,6 @@
 
 BEGIN IONS
 SCANNUMBER=5260
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H14N5O2BrCl2
@@ -2143,7 +2142,6 @@
 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=
@@ -2152,7 +2150,9 @@
 COMPOUND_NAME=Chlorantraniliprole
 RETENTION_TIME=6.589343
 PRECURSOR_MZ=481.9785
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 283.92297 5735542.0 
 450.93774 4907420.0 
 463.96796 71876.0 
@@ -2161,7 +2161,6 @@
 
 BEGIN IONS
 SCANNUMBER=9818
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H8N4Cl2
@@ -2170,7 +2169,6 @@
 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=
@@ -2179,7 +2177,9 @@
 COMPOUND_NAME=Clofentezine
 RETENTION_TIME=7.397017
 PRECURSOR_MZ=303.0207
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 44376.0 
 102.03414 382179.0 
 120.04463 495630.0 
@@ -2189,7 +2189,6 @@
 
 BEGIN IONS
 SCANNUMBER=5584
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H15N3
@@ -2198,7 +2197,6 @@
 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=
@@ -2207,7 +2205,9 @@
 COMPOUND_NAME=Cyprodinil
 RETENTION_TIME=6.669806
 PRECURSOR_MZ=226.1346
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 250501.0 
 91.05441 2917894.0 
 92.0498 1832571.0 
@@ -2280,7 +2280,6 @@
 
 BEGIN IONS
 SCANNUMBER=614
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H10N6
@@ -2289,7 +2288,6 @@
 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=
@@ -2298,7 +2296,9 @@
 COMPOUND_NAME=Cyromazine_1
 RETENTION_TIME=0.7250975
 PRECURSOR_MZ=167.1043
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 569181.0 
 108.05576 364390.0 
 110.0462 49797.0 
@@ -2312,7 +2312,6 @@
 
 BEGIN IONS
 SCANNUMBER=946
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H10N6
@@ -2321,7 +2320,6 @@
 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=
@@ -2330,7 +2328,9 @@
 COMPOUND_NAME=Cyromazine_2
 RETENTION_TIME=1.057777
 PRECURSOR_MZ=167.1043
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05095 323769.0 
 100.08693 5287.0 
 108.05576 223896.0 
@@ -2347,7 +2347,6 @@
 
 BEGIN IONS
 SCANNUMBER=7508
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H22N2O3
@@ -2356,7 +2355,6 @@
 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=
@@ -2365,7 +2363,9 @@
 COMPOUND_NAME=Dimoxystrobin
 RETENTION_TIME=7.042906
 PRECURSOR_MZ=327.1716
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 267042.0 
 91.05465 1177860.0 
 92.05786 587003.0 
@@ -2395,7 +2395,6 @@
 
 BEGIN IONS
 SCANNUMBER=11226
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H22N2O
@@ -2404,7 +2403,6 @@
 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=
@@ -2413,7 +2411,9 @@
 COMPOUND_NAME=Fenazaquin
 RETENTION_TIME=7.977267
 PRECURSOR_MZ=307.1813
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 199112.0 
 103.05439 73599.0 
 104.04984 64148.0 
@@ -2432,7 +2432,6 @@
 
 BEGIN IONS
 SCANNUMBER=5614
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H17NO2Cl2
@@ -2441,7 +2440,6 @@
 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=
@@ -2450,7 +2448,9 @@
 COMPOUND_NAME=Fenhexamid
 RETENTION_TIME=6.679342
 PRECURSOR_MZ=302.0717
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.01299 111399.0 
 97.10134 4001007.0 
 142.00574 470488.0 
@@ -2461,7 +2461,6 @@
 
 BEGIN IONS
 SCANNUMBER=10879
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C24H27N3O4
@@ -2470,7 +2469,6 @@
 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=
@@ -2479,7 +2477,9 @@
 COMPOUND_NAME=Fenpyroximate
 RETENTION_TIME=7.825895
 PRECURSOR_MZ=422.2081
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.04206 117996.0 
 91.05465 106024.0 
 92.0498 87696.0 
@@ -2574,7 +2574,6 @@
 
 BEGIN IONS
 SCANNUMBER=1609
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H6N3OF3
@@ -2583,7 +2582,6 @@
 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=
@@ -2592,7 +2590,9 @@
 COMPOUND_NAME=Flonicamid
 RETENTION_TIME=1.603478
 PRECURSOR_MZ=230.054
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 98.04052 1513015.0 
 101.01998 130358.0 
 126.03515 270418.0 
@@ -2619,7 +2619,6 @@
 
 BEGIN IONS
 SCANNUMBER=7721
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H16N4O5ClF
@@ -2628,7 +2627,6 @@
 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=
@@ -2637,7 +2635,9 @@
 COMPOUND_NAME=Fluoxastrobin
 RETENTION_TIME=7.061409
 PRECURSOR_MZ=459.0882
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03426 262008.0 
 93.0339 81235.0 
 95.04953 126363.0 
@@ -2727,7 +2727,6 @@
 
 BEGIN IONS
 SCANNUMBER=3979
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H16NO2F3
@@ -2736,7 +2735,6 @@
 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=
@@ -2745,7 +2743,9 @@
 COMPOUND_NAME=Flutolanil
 RETENTION_TIME=6.193638
 PRECURSOR_MZ=324.1214
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 111.04436 4020810.0 
 121.03985 3392917.0 
 130.02905 2402830.0 
@@ -2762,7 +2762,6 @@
 
 BEGIN IONS
 SCANNUMBER=3970
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO4
@@ -2771,7 +2770,6 @@
 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=
@@ -2780,13 +2778,14 @@
 COMPOUND_NAME=Furalaxyl
 RETENTION_TIME=6.193638
 PRECURSOR_MZ=302.1392
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.01299 22120298.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=2732
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H14N2OCl2
@@ -2795,7 +2794,6 @@
 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=
@@ -2804,7 +2802,9 @@
 COMPOUND_NAME=Imazalil
 RETENTION_TIME=3.913752
 PRECURSOR_MZ=297.0566
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.04659 83349.0 
 109.0761 370634.0 
 122.99966 169161.0 
@@ -2826,7 +2826,6 @@
 
 BEGIN IONS
 SCANNUMBER=2109
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N5O2Cl
@@ -2835,7 +2834,6 @@
 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=
@@ -2844,7 +2842,9 @@
 COMPOUND_NAME=Imidacloprid
 RETENTION_TIME=3.079668
 PRECURSOR_MZ=256.0602
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 99.05553 45726.0 
 105.04505 49039.0 
 106.06546 54345.0 
@@ -2885,7 +2885,6 @@
 
 BEGIN IONS
 SCANNUMBER=7168
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C23H22NO4Cl
@@ -2894,7 +2893,6 @@
 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=
@@ -2903,7 +2901,9 @@
 COMPOUND_NAME=Mandipropamid
 RETENTION_TIME=6.964275
 PRECURSOR_MZ=412.1314
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 204.10207 530532.0 
 328.11053 16472820.0 
 356.10495 7175862.0 
@@ -2913,7 +2913,6 @@
 
 BEGIN IONS
 SCANNUMBER=7089
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13N3
@@ -2922,7 +2921,6 @@
 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=
@@ -2931,7 +2929,9 @@
 COMPOUND_NAME=Mepanipyrim
 RETENTION_TIME=6.936112
 PRECURSOR_MZ=224.1185
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 517274.0 
 90.03403 2492239.0 
 91.04182 279822.0 
@@ -3038,7 +3038,6 @@
 
 BEGIN IONS
 SCANNUMBER=1471
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N4O3
@@ -3047,7 +3046,6 @@
 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=
@@ -3056,7 +3054,9 @@
 COMPOUND_NAME=Dinotefuran
 RETENTION_TIME=1.502809
 PRECURSOR_MZ=203.1141
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.07939 212770.0 
 100.0872 147065.0 
 101.09495 14292.0 
@@ -3074,7 +3074,6 @@
 
 BEGIN IONS
 SCANNUMBER=8648
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C24H16N4O2F6
@@ -3083,7 +3082,6 @@
 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=
@@ -3092,7 +3090,9 @@
 COMPOUND_NAME=Metaflumizone
 RETENTION_TIME=7.19479
 PRECURSOR_MZ=507.1251
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 112603.0 
 92.0498 159120.0 
 93.0575 96261.0 
@@ -3130,7 +3130,6 @@
 
 BEGIN IONS
 SCANNUMBER=3592
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H21NO4
@@ -3139,7 +3138,6 @@
 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=
@@ -3148,7 +3146,9 @@
 COMPOUND_NAME=Metalaxyl
 RETENTION_TIME=5.550616
 PRECURSOR_MZ=280.1547
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 81742.0 
 105.06991 446715.0 
 117.0574 85397.0 
@@ -3177,7 +3177,6 @@
 
 BEGIN IONS
 SCANNUMBER=4181
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N4Cl
@@ -3186,7 +3185,6 @@
 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=
@@ -3195,7 +3193,9 @@
 COMPOUND_NAME=Myclobutanil
 RETENTION_TIME=6.259462
 PRECURSOR_MZ=289.1221
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 46919.0 
 98.99973 29039.0 
 115.05431 84807.0 
@@ -3218,7 +3218,6 @@
 
 BEGIN IONS
 SCANNUMBER=3029
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H18N2O4
@@ -3227,7 +3226,6 @@
 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=
@@ -3236,7 +3234,9 @@
 COMPOUND_NAME=Oxadixyl
 RETENTION_TIME=4.402048
 PRECURSOR_MZ=279.1344
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.05517 448694.0 
 132.08089 139055.0 
 133.08878 111093.0 
@@ -3248,7 +3248,6 @@
 
 BEGIN IONS
 SCANNUMBER=7968
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H16N3O2Cl3
@@ -3257,7 +3256,6 @@
 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=
@@ -3266,7 +3264,9 @@
 COMPOUND_NAME=Prochloraz
 RETENTION_TIME=7.089308
 PRECURSOR_MZ=376.0388
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 265.95453 2776909.0 
 308.00125 53942956.0 
 376.03964 3704219.0 
@@ -3274,7 +3274,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3283,7 +3282,6 @@
 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=
@@ -3292,7 +3290,9 @@
 COMPOUND_NAME=Prometon_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -3313,7 +3313,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3322,7 +3321,6 @@
 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=
@@ -3331,7 +3329,9 @@
 COMPOUND_NAME=Prometon_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -3358,7 +3358,6 @@
 
 BEGIN IONS
 SCANNUMBER=1328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N5O
@@ -3367,7 +3366,6 @@
 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=
@@ -3376,14 +3374,15 @@
 COMPOUND_NAME=Pymetrozine
 RETENTION_TIME=1.373368
 PRECURSOR_MZ=218.1044
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 96.04461 383408.0 
 105.04506 15166273.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=3243
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H15NO2
@@ -3392,7 +3391,6 @@
 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=
@@ -3401,7 +3399,9 @@
 COMPOUND_NAME=Pyracarbolid
 RETENTION_TIME=4.72542
 PRECURSOR_MZ=218.1182
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04956 222486.0 
 95.04928 559755.0 
 97.02871 2882447.0 
@@ -3414,7 +3414,6 @@
 
 BEGIN IONS
 SCANNUMBER=3684
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H13N3
@@ -3423,7 +3422,6 @@
 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=
@@ -3432,7 +3430,9 @@
 COMPOUND_NAME=Pyrimethanil
 RETENTION_TIME=5.598423
 PRECURSOR_MZ=200.1186
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 269141.0 
 92.0498 1006183.0 
 93.0575 798806.0 
@@ -3480,7 +3480,6 @@
 
 BEGIN IONS
 SCANNUMBER=10159
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H19NO3
@@ -3489,7 +3488,6 @@
 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=
@@ -3498,7 +3496,9 @@
 COMPOUND_NAME=Pyriproxyfen
 RETENTION_TIME=7.483148
 PRECURSOR_MZ=322.1441
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05465 1995486.0 
 95.04953 2794273.0 
 96.04461 57722984.0 
@@ -3524,7 +3524,6 @@
 
 BEGIN IONS
 SCANNUMBER=5448
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO2
@@ -3533,7 +3532,6 @@
 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=
@@ -3542,7 +3540,9 @@
 COMPOUND_NAME=Mepronil
 RETENTION_TIME=6.63015
 PRECURSOR_MZ=270.1492
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05465 4818532.0 
 107.04936 268915.0 
 108.0449 232011.0 
@@ -3555,7 +3555,6 @@
 
 BEGIN IONS
 SCANNUMBER=3190
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H35NO2
@@ -3564,7 +3563,6 @@
 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=
@@ -3573,7 +3571,9 @@
 COMPOUND_NAME=Spiroxamine_2
 RETENTION_TIME=4.628222
 PRECURSOR_MZ=298.2747
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 100.11219 10585697.0 
 102.09142 415934.0 
 126.12786 286929.0 
@@ -3582,7 +3582,6 @@
 
 BEGIN IONS
 SCANNUMBER=8797
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H24N3OCl
@@ -3591,7 +3590,6 @@
 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=
@@ -3600,7 +3598,9 @@
 COMPOUND_NAME=Tebufenpyrad
 RETENTION_TIME=7.223254
 PRECURSOR_MZ=334.1692
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.01088 682936.0 
 91.05441 694638.0 
 105.0702 2926113.0 
@@ -3622,7 +3622,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3631,7 +3630,6 @@
 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=
@@ -3640,7 +3638,9 @@
 COMPOUND_NAME=Terbumeton_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -3661,7 +3661,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3670,7 +3669,6 @@
 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=
@@ -3679,7 +3677,9 @@
 COMPOUND_NAME=Terbumeton_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -3706,7 +3706,6 @@
 
 BEGIN IONS
 SCANNUMBER=4753
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H16N3O2Cl
@@ -3715,7 +3714,6 @@
 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=
@@ -3724,7 +3722,9 @@
 COMPOUND_NAME=Triadimefon
 RETENTION_TIME=6.495691
 PRECURSOR_MZ=294.101
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 220380.0 
 93.03366 110759.0 
 94.04145 226678.0 
@@ -3763,7 +3763,6 @@
 
 BEGIN IONS
 SCANNUMBER=8085
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H19N2O4F3
@@ -3772,7 +3771,6 @@
 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=
@@ -3781,7 +3779,9 @@
 COMPOUND_NAME=Trifloxystrobin
 RETENTION_TIME=7.117416
 PRECURSOR_MZ=409.1378
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03905 311273.0 
 91.05465 552137.0 
 105.07049 281496.0 
@@ -3806,7 +3806,6 @@
 
 BEGIN IONS
 SCANNUMBER=7511
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H16Cl3NO2
@@ -3815,7 +3814,6 @@
 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=
@@ -3824,7 +3822,9 @@
 COMPOUND_NAME=Zoxamide
 RETENTION_TIME=7.042906
 PRECURSOR_MZ=336.0327
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99966 189624.0 
 158.97681 2350836.0 
 160.99211 84080.0 
@@ -3836,7 +3836,6 @@
 
 BEGIN IONS
 SCANNUMBER=10658
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H8NOCl2F
@@ -3845,7 +3844,6 @@
 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=
@@ -3854,7 +3852,9 @@
 COMPOUND_NAME=Quinoxyfen
 RETENTION_TIME=7.693292
 PRECURSOR_MZ=308.0046
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.04024 951160.0 
 123.00003 519051.0 
 123.03591 2234640.0 
@@ -3887,7 +3887,6 @@
 
 BEGIN IONS
 SCANNUMBER=10564
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C23H22O6
@@ -3896,7 +3895,6 @@
 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=
@@ -3905,7 +3903,9 @@
 COMPOUND_NAME=Rotenone
 RETENTION_TIME=7.674882
 PRECURSOR_MZ=395.1498
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 20240.0 
 94.04169 8976.0 
 95.04953 15733.0 
@@ -4028,7 +4028,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -4037,7 +4036,6 @@
 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=
@@ -4046,7 +4044,9 @@
 COMPOUND_NAME=Secbumeton_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -4067,7 +4067,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -4076,7 +4075,6 @@
 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=
@@ -4085,7 +4083,9 @@
 COMPOUND_NAME=Secbumeton_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -4112,7 +4112,6 @@
 
 BEGIN IONS
 SCANNUMBER=3100
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H35NO2
@@ -4121,7 +4120,6 @@
 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=
@@ -4130,7 +4128,9 @@
 COMPOUND_NAME=Spiroxamine_1
 RETENTION_TIME=4.508498
 PRECURSOR_MZ=298.2746
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 100.11219 3396827.0 
 102.09142 137060.0 
 126.12786 85740.0 
@@ -4139,7 +4139,6 @@
 
 BEGIN IONS
 SCANNUMBER=6504
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H6N2OS2
@@ -4148,7 +4147,6 @@
 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=
@@ -4157,7 +4155,9 @@
 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
 90.96726 85952.0 
 91.05441 657143.0 
 95.04928 118440.0 
@@ -4181,7 +4181,6 @@
 
 BEGIN IONS
 SCANNUMBER=3267
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H24N4O3S
@@ -4190,7 +4189,6 @@
 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=
@@ -4199,7 +4197,9 @@
 COMPOUND_NAME=Bupirimate
 RETENTION_TIME=6.076324
 PRECURSOR_MZ=317.1649
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.07153 235598.0 
 93.07003 108137.0 
 95.06072 255743.0 
@@ -4259,7 +4259,6 @@
 
 BEGIN IONS
 SCANNUMBER=5627
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H23N3OS
@@ -4268,7 +4267,6 @@
 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=
@@ -4277,7 +4275,9 @@
 COMPOUND_NAME=Buprofezin
 RETENTION_TIME=7.028851
 PRECURSOR_MZ=306.1638
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06017 3955916.0 
 95.04928 722739.0 
 102.03746 765607.0 
@@ -4289,7 +4289,6 @@
 
 BEGIN IONS
 SCANNUMBER=2650
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H13NO2S
@@ -4298,7 +4297,6 @@
 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=
@@ -4307,7 +4305,9 @@
 COMPOUND_NAME=Carboxin
 RETENTION_TIME=5.514598
 PRECURSOR_MZ=236.0745
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.99005 83162.0 
 89.00569 35962.0 
 92.0498 113299.0 
@@ -4333,7 +4333,6 @@
 
 BEGIN IONS
 SCANNUMBER=4128
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H26NO3ClS
@@ -4342,7 +4341,6 @@
 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=
@@ -4351,7 +4349,9 @@
 COMPOUND_NAME=Clethodim_1
 RETENTION_TIME=6.687163
 PRECURSOR_MZ=360.1401
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.0422 26517.0 
 91.05441 49957.0 
 92.04956 6055.0 
@@ -4449,7 +4449,6 @@
 
 BEGIN IONS
 SCANNUMBER=7016
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H26NO3ClS
@@ -4458,7 +4457,6 @@
 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=
@@ -4467,7 +4465,9 @@
 COMPOUND_NAME=Clethodim_2
 RETENTION_TIME=7.277172
 PRECURSOR_MZ=360.1401
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.0422 98238.0 
 91.05464 171745.0 
 93.05774 38046.0 
@@ -4540,7 +4540,6 @@
 
 BEGIN IONS
 SCANNUMBER=1358
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H8N5O2ClS
@@ -4549,7 +4548,6 @@
 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=
@@ -4558,7 +4556,9 @@
 COMPOUND_NAME=Clothianidin
 RETENTION_TIME=2.767634
 PRECURSOR_MZ=250.0162
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.01702 68898.0 
 131.96729 1556136.0 
 146.97801 24619.0 
@@ -4575,7 +4575,6 @@
 
 BEGIN IONS
 SCANNUMBER=4651
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H13N4O2ClS
@@ -4584,7 +4583,6 @@
 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=
@@ -4593,7 +4591,9 @@
 COMPOUND_NAME=Cyazofamid
 RETENTION_TIME=6.824718
 PRECURSOR_MZ=325.0526
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 108.01175 7160721.0 
 216.03249 215458.0 
 217.0407 634975.0 
@@ -4612,7 +4612,6 @@
 
 BEGIN IONS
 SCANNUMBER=2873
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H9N4OCl2F3S
@@ -4621,7 +4620,6 @@
 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=
@@ -4630,7 +4628,9 @@
 COMPOUND_NAME=Ethiprole
 RETENTION_TIME=5.828761
 PRECURSOR_MZ=396.991
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 212.94865 522963.0 
 227.9595 466048.0 
 240.95441 720208.0 
@@ -4646,7 +4646,6 @@
 
 BEGIN IONS
 SCANNUMBER=3176
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H18O5S
@@ -4655,7 +4654,6 @@
 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=
@@ -4664,7 +4662,9 @@
 COMPOUND_NAME=Ethofumesate
 RETENTION_TIME=6.01901
 PRECURSOR_MZ=287.0957
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 121.06523 2086509.0 
 149.09618 158152.0 
 161.0601 278315.0 
@@ -4679,7 +4679,6 @@
 
 BEGIN IONS
 SCANNUMBER=4022
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H17N3OS
@@ -4688,7 +4687,6 @@
 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=
@@ -4697,7 +4695,9 @@
 COMPOUND_NAME=Fenamidone
 RETENTION_TIME=6.626915
 PRECURSOR_MZ=312.1172
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 32114948.0 
 103.05439 9639649.0 
 104.04984 654872.0 
@@ -4725,7 +4725,6 @@
 
 BEGIN IONS
 SCANNUMBER=3428
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H4N4OCl2F6S
@@ -4734,7 +4733,6 @@
 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=
@@ -4743,7 +4741,9 @@
 COMPOUND_NAME=Fipronil
 RETENTION_TIME=6.367518
 PRECURSOR_MZ=436.9474
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.96982 4313.0 
 113.00444 3712.0 
 113.98832 5133.0 
@@ -4792,7 +4792,6 @@
 
 BEGIN IONS
 SCANNUMBER=3663
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13N3O2F4S
@@ -4801,7 +4800,6 @@
 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=
@@ -4810,7 +4808,9 @@
 COMPOUND_NAME=Flufenacet
 RETENTION_TIME=6.476889
 PRECURSOR_MZ=364.0744
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 124.05603 201655.0 
 152.0509 5487354.0 
 152.08713 528888.0 
@@ -4820,7 +4820,6 @@
 
 BEGIN IONS
 SCANNUMBER=7986
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H21N2O2ClS
@@ -4829,7 +4828,6 @@
 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=
@@ -4838,7 +4836,9 @@
 COMPOUND_NAME=Hexythiazox
 RETENTION_TIME=7.46046
 PRECURSOR_MZ=353.1096
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.0543 1419536.0 
 116.06212 1728574.0 
 117.05739 141175.0 
@@ -4861,7 +4861,6 @@
 
 BEGIN IONS
 SCANNUMBER=6090
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H14N2O2S
@@ -4870,7 +4869,6 @@
 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=
@@ -4879,7 +4877,9 @@
 COMPOUND_NAME=Mefenacet
 RETENTION_TIME=7.143147
 PRECURSOR_MZ=299.0857
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 4904942.0 
 93.07003 396728.0 
 95.04928 309109.0 
@@ -4894,7 +4894,6 @@
 
 BEGIN IONS
 SCANNUMBER=1880
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13NO7S
@@ -4903,7 +4902,6 @@
 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=
@@ -4912,7 +4910,9 @@
 COMPOUND_NAME=Mesotrione
 RETENTION_TIME=4.438974
 PRECURSOR_MZ=340.0492
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 20384.0 
 94.02896 22521.0 
 95.01298 42541.0 
@@ -4938,7 +4938,6 @@
 
 BEGIN IONS
 SCANNUMBER=2365
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H21N5OS
@@ -4947,7 +4946,6 @@
 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=
@@ -4956,7 +4954,9 @@
 COMPOUND_NAME=Methoprotryne
 RETENTION_TIME=4.953537
 PRECURSOR_MZ=272.1545
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.03273 1224280.0 
 103.03277 469421.0 
 108.05575 1098439.0 
@@ -4976,7 +4976,6 @@
 
 BEGIN IONS
 SCANNUMBER=1932
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H14N4OS
@@ -4985,7 +4984,6 @@
 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=
@@ -4994,7 +4992,9 @@
 COMPOUND_NAME=Metribuzin
 RETENTION_TIME=4.458099
 PRECURSOR_MZ=215.0965
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.08886 22454.0 
 87.00137 169483.0 
 88.00926 84542.0 
@@ -5061,7 +5061,6 @@
 
 BEGIN IONS
 SCANNUMBER=2407
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5S
@@ -5070,7 +5069,6 @@
 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=
@@ -5079,7 +5077,9 @@
 COMPOUND_NAME=Prometryne
 RETENTION_TIME=4.990861
 PRECURSOR_MZ=242.1439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 4457818.0 
 91.03273 8009682.0 
 96.05572 6069758.0 
@@ -5099,7 +5099,6 @@
 
 BEGIN IONS
 SCANNUMBER=8415
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H25N2OClS
@@ -5108,7 +5107,6 @@
 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=
@@ -5117,7 +5115,9 @@
 COMPOUND_NAME=Pyridaben
 RETENTION_TIME=7.556859
 PRECURSOR_MZ=365.1459
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 147.11726 1746679.0 
 309.0834 39061400.0 
 365.14478 6893662.0 
@@ -5125,7 +5125,6 @@
 
 BEGIN IONS
 SCANNUMBER=1608
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H15N5S
@@ -5134,7 +5133,6 @@
 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=
@@ -5143,7 +5141,9 @@
 COMPOUND_NAME=Simetryn
 RETENTION_TIME=3.75983
 PRECURSOR_MZ=214.1124
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.03273 299056.0 
 96.05597 10435853.0 
 102.03746 159989.0 
@@ -5160,7 +5160,6 @@
 
 BEGIN IONS
 SCANNUMBER=2110
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H10N4O3Cl2F2S
@@ -5169,7 +5168,6 @@
 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=
@@ -5178,7 +5176,9 @@
 COMPOUND_NAME=Sulfentrazone
 RETENTION_TIME=4.825635
 PRECURSOR_MZ=386.99
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.03084 36986.0 
 109.9793 24541.0 
 111.99506 13105.0 
@@ -5231,7 +5231,6 @@
 
 BEGIN IONS
 SCANNUMBER=2407
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5S
@@ -5240,7 +5239,6 @@
 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=
@@ -5249,7 +5247,9 @@
 COMPOUND_NAME=Terbutryn
 RETENTION_TIME=4.990861
 PRECURSOR_MZ=242.1439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 4457818.0 
 91.03273 8009682.0 
 96.05572 6069758.0 
@@ -5269,7 +5269,6 @@
 
 BEGIN IONS
 SCANNUMBER=1232
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H7N3S
@@ -5278,7 +5277,6 @@
 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=
@@ -5287,7 +5285,9 @@
 COMPOUND_NAME=Thiabendazole
 RETENTION_TIME=2.44406
 PRECURSOR_MZ=202.0437
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 482307.0 
 131.06062 3699935.0 
 143.06068 408061.0 
@@ -5299,7 +5299,6 @@
 
 BEGIN IONS
 SCANNUMBER=1685
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H9N4ClS
@@ -5308,7 +5307,6 @@
 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=
@@ -5317,7 +5315,9 @@
 COMPOUND_NAME=Thiacloprid
 RETENTION_TIME=4.159843
 PRECURSOR_MZ=253.0315
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 1177314.0 
 91.04182 256154.0 
 98.99973 1052050.0 
@@ -5328,7 +5328,6 @@
 
 BEGIN IONS
 SCANNUMBER=1108
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H10N5O3ClS
@@ -5337,7 +5336,6 @@
 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=
@@ -5346,7 +5344,9 @@
 COMPOUND_NAME=Thiamethoxam
 RETENTION_TIME=2.35524
 PRECURSOR_MZ=292.0273
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 131.96729 856494.0 
 174.9729 61417.0 
 180.04681 65222.0 
@@ -5361,7 +5361,6 @@
 
 BEGIN IONS
 SCANNUMBER=2638
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H7N3S
@@ -5370,7 +5369,6 @@
 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=
@@ -5379,7 +5377,9 @@
 COMPOUND_NAME=Tricyclazole
 RETENTION_TIME=5.514598
 PRECURSOR_MZ=190.0439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 1103195.0 
 109.01101 3220386.0 
 119.06059 619856.0 
@@ -5394,7 +5394,6 @@
 
 BEGIN IONS
 SCANNUMBER=2801
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H12N2OCl2
@@ -5403,7 +5402,6 @@
 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=
@@ -5412,7 +5410,9 @@
 COMPOUND_NAME=Fenarimol
 RETENTION_TIME=6.876775
 PRECURSOR_MZ=331.0412
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 129.01041 62692.0 
 138.99483 4713270.0 
 139.00581 348352.0 
@@ -5477,7 +5477,6 @@
 
 BEGIN IONS
 SCANNUMBER=3202
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H17N4Cl
@@ -5486,7 +5485,6 @@
 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=
@@ -5495,7 +5493,9 @@
 COMPOUND_NAME=Fenbuconazole
 RETENTION_TIME=7.045859
 PRECURSOR_MZ=337.1223
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 491858.0 
 91.05441 1708709.0 
 103.05439 763259.0 
@@ -5509,7 +5509,6 @@
 
 BEGIN IONS
 SCANNUMBER=3422
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H8N5OCl2F
@@ -5518,7 +5517,6 @@
 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=
@@ -5527,7 +5525,9 @@
 COMPOUND_NAME=Fluquinconazole
 RETENTION_TIME=7.093534
 PRECURSOR_MZ=376.0173
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 108.02471 848273.0 
 123.99523 983397.0 
 126.03514 85852.0 
@@ -5554,7 +5554,6 @@
 
 BEGIN IONS
 SCANNUMBER=1408
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H13N3OF2
@@ -5563,7 +5562,6 @@
 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=
@@ -5572,7 +5570,9 @@
 COMPOUND_NAME=Flutriafol
 RETENTION_TIME=5.240544
 PRECURSOR_MZ=302.1111
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.04492 5549990.0 
 113.03991 603136.0 
 123.02199 197823.0 
@@ -5588,7 +5588,6 @@
 
 BEGIN IONS
 SCANNUMBER=1202
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H8N2O
@@ -5597,7 +5596,6 @@
 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=
@@ -5606,7 +5604,9 @@
 COMPOUND_NAME=Fuberidazole
 RETENTION_TIME=2.456748
 PRECURSOR_MZ=185.0715
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 2714348.0 
 103.05439 924742.0 
 118.05279 1356359.0 
@@ -5626,7 +5626,6 @@
 
 BEGIN IONS
 SCANNUMBER=1619
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H18N3OCl
@@ -5635,7 +5634,6 @@
 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=
@@ -5644,7 +5642,9 @@
 COMPOUND_NAME=Cyproconazole_1
 RETENTION_TIME=6.138374
 PRECURSOR_MZ=292.122
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 111896.0 
 125.01532 6537308.0 
 138.99483 329090.0 
@@ -5653,7 +5653,6 @@
 
 BEGIN IONS
 SCANNUMBER=1786
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H18N3OCl
@@ -5662,7 +5661,6 @@
 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=
@@ -5671,7 +5669,9 @@
 COMPOUND_NAME=Cyproconazole_2
 RETENTION_TIME=6.36811
 PRECURSOR_MZ=292.1225
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 144933.0 
 125.01532 8553550.0 
 138.99483 403028.0 
@@ -5680,7 +5680,6 @@
 
 BEGIN IONS
 SCANNUMBER=2657
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H19N3OCl2
@@ -5689,7 +5688,6 @@
 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=
@@ -5698,7 +5696,9 @@
 COMPOUND_NAME=Diclobutrazol
 RETENTION_TIME=6.830443
 PRECURSOR_MZ=328.0983
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 485826.0 
 125.01532 529574.0 
 137.01562 496542.0 
@@ -5714,7 +5714,6 @@
 
 BEGIN IONS
 SCANNUMBER=4342
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H17N3O3Cl2
@@ -5723,7 +5722,6 @@
 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=
@@ -5732,7 +5730,9 @@
 COMPOUND_NAME=Difenoconazole
 RETENTION_TIME=7.351549
 PRECURSOR_MZ=406.0727
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 129.07021 341601.0 
 139.00626 338485.0 
 141.01048 334473.0 
@@ -5750,7 +5750,6 @@
 
 BEGIN IONS
 SCANNUMBER=3119
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N3OCl2
@@ -5759,7 +5758,6 @@
 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=
@@ -5768,7 +5766,9 @@
 COMPOUND_NAME=Diniconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=326.0832
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.0807 115189.0 
 110.0716 52760.0 
 123.00002 65949.0 
@@ -5825,7 +5825,6 @@
 
 BEGIN IONS
 SCANNUMBER=3124
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H13N3OClF
@@ -5834,7 +5833,6 @@
 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=
@@ -5843,7 +5841,9 @@
 COMPOUND_NAME=Epoxiconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=330.0806
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05464 783917.0 
 101.03878 454726.0 
 113.01572 623551.0 
@@ -5860,7 +5860,6 @@
 
 BEGIN IONS
 SCANNUMBER=2581
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H15N3O2Cl2
@@ -5869,7 +5868,6 @@
 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=
@@ -5878,7 +5876,9 @@
 COMPOUND_NAME=Etaconazole
 RETENTION_TIME=6.802904
 PRECURSOR_MZ=328.0626
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 480348.0 
 125.01532 599928.0 
 137.01562 455760.0 
@@ -5893,7 +5893,6 @@
 
 BEGIN IONS
 SCANNUMBER=1043
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H19N3O
@@ -5902,7 +5901,6 @@
 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=
@@ -5911,7 +5909,9 @@
 COMPOUND_NAME=Ethirimol
 RETENTION_TIME=2.246086
 PRECURSOR_MZ=210.1608
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.07027 325229.0 
 95.06072 869968.0 
 95.08585 891568.0 
@@ -5948,7 +5948,6 @@
 
 BEGIN IONS
 SCANNUMBER=2543
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H17N3OCl2
@@ -5957,7 +5956,6 @@
 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=
@@ -5966,7 +5964,9 @@
 COMPOUND_NAME=Hexaconazole
 RETENTION_TIME=6.793731
 PRECURSOR_MZ=314.0833
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.05463 149487.0 
 123.00002 104704.0 
 125.0157 1580755.0 
@@ -5987,7 +5987,6 @@
 
 BEGIN IONS
 SCANNUMBER=3476
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H24N3OCl
@@ -5996,7 +5995,6 @@
 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=
@@ -6005,7 +6003,9 @@
 COMPOUND_NAME=Ipconazole
 RETENTION_TIME=7.112235
 PRECURSOR_MZ=334.1694
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 79221.0 
 95.08585 152078.0 
 109.10148 351087.0 
@@ -6028,7 +6028,6 @@
 
 BEGIN IONS
 SCANNUMBER=3161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H22N3OCl
@@ -6037,7 +6036,6 @@
 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=
@@ -6046,7 +6044,9 @@
 COMPOUND_NAME=Metconazole
 RETENTION_TIME=7.017605
 PRECURSOR_MZ=320.1538
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.08585 468079.0 
 107.08563 155599.0 
 125.01532 7873925.0 
@@ -6064,7 +6064,6 @@
 
 BEGIN IONS
 SCANNUMBER=1883
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H12N2OClF
@@ -6073,7 +6072,6 @@
 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=
@@ -6082,7 +6080,9 @@
 COMPOUND_NAME=Nuarimol
 RETENTION_TIME=6.452959
 PRECURSOR_MZ=315.0705
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.03991 15277.0 
 123.02419 689099.0 
 123.03554 68936.0 
@@ -6146,7 +6146,6 @@
 
 BEGIN IONS
 SCANNUMBER=1764
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H20N3OCl
@@ -6155,7 +6154,6 @@
 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=
@@ -6164,7 +6162,9 @@
 COMPOUND_NAME=Paclobutrazol
 RETENTION_TIME=6.358851
 PRECURSOR_MZ=294.1362
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.0807 394679.0 
 89.03882 144548.0 
 91.05441 100589.0 
@@ -6191,7 +6191,6 @@
 
 BEGIN IONS
 SCANNUMBER=2459
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H15N3Cl2
@@ -6200,7 +6199,6 @@
 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=
@@ -6209,7 +6207,9 @@
 COMPOUND_NAME=Penconazole
 RETENTION_TIME=6.747501
 PRECURSOR_MZ=284.0724
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.04659 746383.0 
 122.99965 1405085.0 
 137.01562 2859486.0 
@@ -6219,7 +6219,6 @@
 
 BEGIN IONS
 SCANNUMBER=3131
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N3O2Cl2
@@ -6228,7 +6227,6 @@
 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=
@@ -6237,7 +6235,9 @@
 COMPOUND_NAME=Propiconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=342.0777
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 303053.0 
 158.97626 24240670.0 
 172.9556 1323126.0 
@@ -6247,7 +6247,6 @@
 
 BEGIN IONS
 SCANNUMBER=2993
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H22N3OCl
@@ -6256,7 +6255,6 @@
 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=
@@ -6265,7 +6263,9 @@
 COMPOUND_NAME=Tebuconazole
 RETENTION_TIME=6.933391
 PRECURSOR_MZ=308.1532
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 78455.0 
 103.05439 150981.0 
 115.0543 806550.0 
@@ -6285,7 +6285,6 @@
 
 BEGIN IONS
 SCANNUMBER=1845
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H11N3OCl2F4
@@ -6294,7 +6293,6 @@
 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=
@@ -6303,7 +6301,9 @@
 COMPOUND_NAME=Tetraconazole
 RETENTION_TIME=6.434036
 PRECURSOR_MZ=372.0302
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.05463 210733.0 
 149.01559 493803.0 
 150.02344 1143618.0 
@@ -6314,7 +6314,6 @@
 
 BEGIN IONS
 SCANNUMBER=2640
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H15N3OClF3
@@ -6323,7 +6322,6 @@
 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=
@@ -6332,14 +6330,15 @@
 COMPOUND_NAME=Triflumizole
 RETENTION_TIME=6.821252
 PRECURSOR_MZ=346.094
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 278.05542 29552484.0 
 346.09351 955540.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=2549
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H20N3OCl
@@ -6348,7 +6347,6 @@
 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=
@@ -6357,7 +6355,9 @@
 COMPOUND_NAME=Triticonazole
 RETENTION_TIME=6.793731
 PRECURSOR_MZ=318.1369
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 57349.0 
 91.05464 43853.0 
 95.04953 68354.0 
@@ -6421,7 +6421,6 @@
 
 BEGIN IONS
 SCANNUMBER=3229
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C43H69NO10
@@ -6430,7 +6429,6 @@
 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=
@@ -6439,7 +6437,9 @@
 COMPOUND_NAME=Spinetoram L
 RETENTION_TIME=6.970665
 PRECURSOR_MZ=760.5021
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.06505 76410.0 
 87.04429 159491.0 
 95.04928 101292.0 
@@ -6465,7 +6465,6 @@
 
 BEGIN IONS
 SCANNUMBER=3373
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C49H75NO13
@@ -6474,7 +6473,6 @@
 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=
@@ -6483,7 +6481,9 @@
 COMPOUND_NAME=Emamectin benzoate
 RETENTION_TIME=6.999389
 PRECURSOR_MZ=886.5328
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04928 292923.0 
 98.06031 268499.0 
 108.08107 688810.0 
@@ -6499,7 +6499,6 @@
 
 BEGIN IONS
 SCANNUMBER=1283
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H33NO
@@ -6508,7 +6507,6 @@
 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=
@@ -6517,7 +6515,9 @@
 COMPOUND_NAME=Fenpropimorph
 RETENTION_TIME=4.613603
 PRECURSOR_MZ=304.2642
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 1025363.0 
 98.09655 5764430.0 
 102.09142 427096.0 
@@ -6536,7 +6536,6 @@
 
 BEGIN IONS
 SCANNUMBER=4501
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H24O4Cl2
@@ -6545,7 +6544,6 @@
 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=
@@ -6554,7 +6552,9 @@
 COMPOUND_NAME=Spirodiclofen
 RETENTION_TIME=7.279784
 PRECURSOR_MZ=411.1127
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 313.03357 548684.0 
 313.03952 12618725.0 
 411.11246 2380661.0 
@@ -6562,7 +6562,6 @@
 
 BEGIN IONS
 SCANNUMBER=2899
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C41H65NO10
@@ -6571,7 +6570,6 @@
 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=
@@ -6580,7 +6578,9 @@
 COMPOUND_NAME=Spinosad
 RETENTION_TIME=6.884336
 PRECURSOR_MZ=732.4695
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.06505 290872.0 
 95.08585 281431.0 
 97.06514 4107321.0 
@@ -6609,7 +6609,6 @@
 
 BEGIN IONS
 SCANNUMBER=1978
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H27NO5
@@ -6618,7 +6617,6 @@
 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=
@@ -6627,7 +6625,9 @@
 COMPOUND_NAME=Spirotetramat
 RETENTION_TIME=6.637813
 PRECURSOR_MZ=374.1972
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 117.07031 3145654.0 
 119.08569 1788706.0 
 131.08598 559926.0 
@@ -6657,7 +6657,6 @@
 
 BEGIN IONS
 SCANNUMBER=2785
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C42H69NO10
@@ -6666,7 +6665,6 @@
 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=
@@ -6675,7 +6673,9 @@
 COMPOUND_NAME=Spinetoram J
 RETENTION_TIME=6.875065
 PRECURSOR_MZ=748.4996
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.04429 367892.0 
 95.04928 288081.0 
 97.06488 2777411.0 
@@ -6699,7 +6699,6 @@
 
 BEGIN IONS
 SCANNUMBER=1646
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C25H24N4F6
@@ -6708,7 +6707,6 @@
 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=
@@ -6717,7 +6715,9 @@
 COMPOUND_NAME=Hydramethylnon
 RETENTION_TIME=6.67979
 PRECURSOR_MZ=495.1986
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.09703 592073.0 
 97.07668 1102254.0 
 102.04713 162761.0 
@@ -6770,7 +6770,6 @@
 
 BEGIN IONS
 SCANNUMBER=742
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H16N2O2
@@ -6779,7 +6778,6 @@
 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=
@@ -6788,7 +6786,9 @@
 COMPOUND_NAME=Aminocarb_1
 RETENTION_TIME=0.8035756
 PRECURSOR_MZ=209.129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.05733 176701.0 
 122.06016 1917070.0 
 136.07611 928093.0 
@@ -6798,7 +6798,6 @@
 
 BEGIN IONS
 SCANNUMBER=1198
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H16N2O2
@@ -6807,7 +6806,6 @@
 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=
@@ -6816,7 +6814,9 @@
 COMPOUND_NAME=Aminocarb_2
 RETENTION_TIME=1.13997
 PRECURSOR_MZ=209.129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.05733 247123.0 
 122.06016 2666029.0 
 136.07611 1253139.0 
@@ -6826,7 +6826,6 @@
 
 BEGIN IONS
 SCANNUMBER=687
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H20N2O2
@@ -6835,7 +6834,6 @@
 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=
@@ -6844,14 +6842,15 @@
 COMPOUND_NAME=Propamocarb_1
 RETENTION_TIME=0.7535679
 PRECURSOR_MZ=189.1603
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.0966 201548.0 
 102.05516 5038638.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=1108
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H20N2O2
@@ -6860,7 +6859,6 @@
 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=
@@ -6869,14 +6867,15 @@
 COMPOUND_NAME=Propamocarb_2
 RETENTION_TIME=1.081971
 PRECURSOR_MZ=189.1603
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.0966 107829.0 
 102.05516 2507023.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=711
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15N3O2
@@ -6885,7 +6884,6 @@
 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=
@@ -6894,7 +6892,9 @@
 COMPOUND_NAME=Formetanate_1
 RETENTION_TIME=0.7730471
 PRECURSOR_MZ=222.1239
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.03365 1796.0 
 107.04935 1981.0 
 111.04435 82262.0 
@@ -6912,7 +6912,6 @@
 
 BEGIN IONS
 SCANNUMBER=1161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15N3O2
@@ -6921,7 +6920,6 @@
 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=
@@ -6930,7 +6928,9 @@
 COMPOUND_NAME=Formetanate_2
 RETENTION_TIME=1.13043
 PRECURSOR_MZ=222.1239
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 6330.0 
 93.03365 27201.0 
 107.04935 4024.0 
@@ -6950,7 +6950,6 @@
 
 BEGIN IONS
 SCANNUMBER=1328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H18N2O2
@@ -6959,7 +6958,6 @@
 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=
@@ -6968,7 +6966,9 @@
 COMPOUND_NAME=Mexacarbate
 RETENTION_TIME=1.682191
 PRECURSOR_MZ=223.1443
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 134.07283 2632951.0 
 136.07611 26036728.0 
 150.092 1572118.0 
@@ -6978,7 +6978,6 @@
 
 BEGIN IONS
 SCANNUMBER=3999
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H21N2OCl
@@ -6987,7 +6986,6 @@
 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=
@@ -6996,7 +6994,9 @@
 COMPOUND_NAME=Monceren
 RETENTION_TIME=7.14553
 PRECURSOR_MZ=329.1426
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03881 550831.0 
 94.06543 635265.0 
 106.06545 446416.0 
@@ -7006,7 +7006,6 @@
 
 BEGIN IONS
 SCANNUMBER=2271
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H16N2O4
@@ -7015,7 +7014,6 @@
 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=
@@ -7024,7 +7022,9 @@
 COMPOUND_NAME=Desmedipham
 RETENTION_TIME=6.430396
 PRECURSOR_MZ=301.1192
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 136.03947 1773399.0 
 154.04993 1002798.0 
 182.08162 6480130.0 
@@ -7032,7 +7032,6 @@
 
 BEGIN IONS
 SCANNUMBER=2458
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H16N2O4
@@ -7041,7 +7040,6 @@
 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=
@@ -7050,7 +7048,9 @@
 COMPOUND_NAME=Phenmedipham
 RETENTION_TIME=6.570995
 PRECURSOR_MZ=301.1185
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 136.03947 2596929.0 
 168.06587 7038054.0 
 END IONS