--- a/test-data/convert/harmonized_msp_peakcomments_out.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/convert/harmonized_msp_peakcomments_out.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -3,18 +3,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
-INCHI: 
 SMILES: COP(=O)(N=C(O)C)SC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.09368    1128.0
@@ -39,18 +36,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1cccc2)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 145.06491   1326147.0   "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
@@ -60,18 +54,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 112.074     102027.0
@@ -85,18 +76,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=S)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 88.0219     548446.0    "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
@@ -113,18 +101,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 114.05532   468862.0    "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
@@ -155,18 +140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
-INCHI: 
 SMILES: COP(=O)(SC)N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 98.00042    37721.0
@@ -179,18 +161,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 99.04416    295529.0    "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
@@ -203,18 +182,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=O)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 104.01654   86844.0     "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
@@ -228,18 +204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 124.98233   218400.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
@@ -292,18 +265,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
-INCHI: 
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 93.01007    104589.0
@@ -316,18 +286,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
-INCHI: 
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 118.03215   464396.0    "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
@@ -339,18 +306,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -368,18 +332,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 90.03748    30498.0     "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
@@ -410,18 +371,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
-INCHI: 
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -439,18 +397,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
 87.02665    170322.0    "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
@@ -508,18 +463,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     456372.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -536,18 +488,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 88.0219     230604.0    "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
@@ -565,18 +514,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.04957    154355.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -592,18 +538,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCSCc1ccccc1OC(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    42106.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -618,18 +561,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 121.06488   799606.0    "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
@@ -642,18 +582,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05442    804154.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -672,18 +609,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 94.04169    27706.0     "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
@@ -726,18 +660,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 89.03883    57032.0     "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -760,18 +691,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=NC1CCCCCCC1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.07108    1303776.0   "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
@@ -784,18 +712,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 152.07103   98482.0     "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
@@ -811,18 +736,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 141.01498   340685.0    "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
@@ -834,18 +756,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 123.99487   30141.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
@@ -862,18 +781,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    26554.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -888,18 +804,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 109.02843   576717.0    "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
@@ -912,18 +825,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
-INCHI: 
 SMILES: CCC(c1ccccc1OC(=NC)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 95.04929    2304002.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -937,18 +847,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 140.03102   198040.0    "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
@@ -966,18 +873,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 133.02617   72647.0     "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
@@ -1000,18 +904,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.04498    1144138.0   "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
@@ -1026,18 +927,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 135.08051   61121.0     "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
@@ -1053,18 +951,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
-INCHI: 
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
 104.04956   303700.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
@@ -1111,18 +1006,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
-INCHI: 
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 116.07085   2061421.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
@@ -1140,18 +1032,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 91.05442    804905.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -1187,18 +1076,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 123.99524   160993.0    "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
@@ -1224,18 +1110,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 90.03403    60649.0     "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -1259,18 +1142,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.03403    245033.0    "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -1295,18 +1175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 88.03963    3398675.0   "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
@@ -1319,18 +1196,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 90.94795    13666.0
@@ -1347,18 +1221,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 95.04929    1741248.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -1371,18 +1242,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 162.0554    983545.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
@@ -1402,18 +1270,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     933541.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -1430,18 +1295,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04957    227079.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -1458,18 +1320,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 89.03883    1114558.0   "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -1481,18 +1340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 113.01541   658622.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
@@ -1508,18 +1364,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(OC(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 91.05442    8291.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -1541,18 +1394,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.03366    11976.0     "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
@@ -1567,18 +1417,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 88.11217    614563.0
@@ -1599,18 +1446,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.07622    1062158.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
@@ -1635,18 +1479,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 109.0651    1911986.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
@@ -1658,18 +1499,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    494786.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -1693,18 +1531,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
 120.04499   298934.0    "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
@@ -1759,18 +1594,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05441    11560916.0  "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -1787,18 +1619,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 96.04461    588528.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
@@ -1834,18 +1663,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
-INCHI: 
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.07622    86855.0     "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
@@ -1866,18 +1692,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
-INCHI: 
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
 87.03558    102938.0    "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
@@ -1961,18 +1784,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 283.92297   5735542.0   "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
@@ -1985,18 +1805,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 92.0498     44376.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -2010,18 +1827,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.03882    250501.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2098,18 +1912,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 85.05116    569181.0    "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
@@ -2127,18 +1938,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.05095    323769.0
@@ -2159,18 +1967,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 89.03882    267042.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -2204,18 +2009,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    199112.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -2238,18 +2040,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.01299    111399.0    "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
@@ -2264,18 +2063,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
 91.04206    117996.0    "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
@@ -2374,18 +2170,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 98.04052    1513015.0   "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
@@ -2416,18 +2209,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
 90.03426    262008.0    "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
@@ -2521,18 +2311,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 111.04436   4020810.0   "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
@@ -2553,18 +2340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 95.01299    22120298.0  "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
@@ -2574,18 +2358,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
-INCHI: 
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 102.04659   83349.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
@@ -2611,18 +2392,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
 99.05553    45726.0     "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
@@ -2667,18 +2445,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
-INCHI: 
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 204.10207   530532.0    "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
@@ -2692,18 +2467,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
 89.03882    517274.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2814,18 +2586,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 87.07939    212770.0
@@ -2847,18 +2616,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
 89.03882    112603.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -2900,18 +2666,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 91.05441    81742.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -2944,18 +2707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    46919.0     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2982,18 +2742,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 102.05517   448694.0    "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
@@ -3009,18 +2766,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 265.95453   2776909.0   "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
@@ -3032,18 +2786,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3068,18 +2819,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3110,18 +2858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 96.04461    383408.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
@@ -3132,18 +2877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04956    222486.0
@@ -3160,18 +2902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
 91.05441    269141.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3223,18 +2962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
-INCHI: 
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 91.05465    1995486.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3264,18 +3000,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05465    4818532.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -3292,18 +3025,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   10585697.0  "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
@@ -3316,18 +3046,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 90.01088    682936.0    "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
@@ -3353,18 +3080,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3389,18 +3113,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3431,18 +3152,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
-INCHI: 
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 91.05441    220380.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3485,18 +3203,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
 89.03905    311273.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -3525,18 +3240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 122.99966   189624.0    "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
@@ -3552,18 +3264,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
 113.04024   951160.0    "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
@@ -3600,18 +3309,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
-INCHI: 
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
 91.05441    20240.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -3738,18 +3444,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3774,18 +3477,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3816,18 +3516,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   3396827.0   "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
@@ -3840,18 +3537,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSC(=O)c1cccc2c1snn2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 90.96726    85952.0     "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
@@ -3879,18 +3573,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
 86.07153    235598.0    "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
@@ -3954,18 +3645,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 86.06017    3955916.0   "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -3981,18 +3669,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 86.99005    83162.0     "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
@@ -4022,18 +3707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
 89.0422     26517.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
@@ -4135,18 +3817,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.0422     98238.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
@@ -4223,18 +3902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 113.01702   68898.0     "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
@@ -4255,18 +3931,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 108.01175   7160721.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
@@ -4289,18 +3962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 212.94865   522963.0    "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
@@ -4320,18 +3990,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
-INCHI: 
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 121.06523   2086509.0   "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
@@ -4350,18 +4017,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
-INCHI: 
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
 92.0498     32114948.0  "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -4393,18 +4057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 85.96982    4313.0      "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
@@ -4457,18 +4118,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 124.05603   201655.0    "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
@@ -4482,18 +4140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
-INCHI: 
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 115.0543    1419536.0   "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
@@ -4520,18 +4175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05441    4904942.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -4550,18 +4202,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 92.0498     20384.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -4591,18 +4240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.03273    1224280.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
@@ -4626,18 +4272,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
 85.08886    22454.0     "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
@@ -4708,18 +4351,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -4743,18 +4383,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 147.11726   1746679.0   "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
@@ -4766,18 +4403,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.03273    299056.0    "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
@@ -4798,18 +4432,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 92.03084    36986.0     "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
@@ -4866,18 +4497,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -4901,18 +4529,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.0498     482307.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -4928,18 +4553,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 90.03403    1177314.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -4954,18 +4576,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 131.96729   856494.0    "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
@@ -4984,18 +4603,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cccc2c1n1cnnc1s2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 92.0498     1103195.0   "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -5014,18 +4630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
 129.01041   62692.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
@@ -5094,18 +4707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
-INCHI: 
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 89.03882    491858.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5123,18 +4733,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 108.02471   848273.0    "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
@@ -5165,18 +4772,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 109.04492   5549990.0   "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
@@ -5196,18 +4800,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 92.0498     2714348.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -5231,18 +4832,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    111896.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -5255,18 +4853,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    144933.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -5279,18 +4874,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 122.99965   485826.0    "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
@@ -5310,18 +4902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 129.07021   341601.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
@@ -5343,18 +4932,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
 87.0807     115189.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
@@ -5415,18 +5001,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.05464    783917.0    "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -5447,18 +5030,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 122.99965   480348.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
@@ -5477,18 +5057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
 93.07027    325229.0    "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
@@ -5529,18 +5106,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 115.05463   149487.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
@@ -5565,18 +5139,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    79221.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5603,18 +5174,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 95.08585    468079.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
@@ -5636,18 +5204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 113.03991   15277.0     "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
@@ -5715,18 +5280,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
-INCHI: 
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 87.0807     394679.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
@@ -5757,18 +5319,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
-INCHI: 
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 102.04659   746383.0    "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
@@ -5782,18 +5341,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 122.99965   303053.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
@@ -5807,18 +5363,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 89.03882    78455.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5842,18 +5395,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 115.05463   210733.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
@@ -5868,18 +5418,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 278.05542   29552484.0  "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
@@ -5890,18 +5437,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 89.03882    57349.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5969,18 +5513,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 85.06505    76410.0     "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
@@ -6010,18 +5551,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
-INCHI: 
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 95.04928    292923.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
@@ -6041,18 +5579,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
-INCHI: 
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    1025363.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -6075,18 +5610,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 313.03357   548684.0
@@ -6098,18 +5630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
-INCHI: 
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 85.06505    290872.0    "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
@@ -6142,18 +5671,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 117.07031   3145654.0   "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
@@ -6187,18 +5713,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 87.04429    367892.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
@@ -6226,18 +5749,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 86.09703    592073.0    "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
@@ -6294,18 +5814,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   176701.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
@@ -6319,18 +5836,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   247123.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
@@ -6344,18 +5858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     201548.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
@@ -6366,18 +5877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     107829.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
@@ -6388,18 +5896,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 93.03365    1796.0      "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
@@ -6421,18 +5926,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.05441    6330.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -6456,18 +5958,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 134.07283   2632951.0   "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
@@ -6481,18 +5980,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 89.03881    550831.0    "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -6506,18 +6002,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 136.03947   1773399.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
@@ -6529,18 +6022,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 136.03947   2596929.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"