changeset 3:9dfcee100f48 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
author recetox
date Thu, 25 May 2023 09:06:58 +0000
parents 86de39226109
children 0cf68b536cd1
files test-data/convert/harmonized_msp_out.msp test-data/convert/harmonized_msp_peakcomments_out.msp test-data/convert/json_out.json test-data/convert/mgf_out.mgf test-data/convert/msp_out.msp
diffstat 5 files changed, 14117 insertions(+), 1021 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/harmonized_msp_out.msp	Thu May 25 09:06:58 2023 +0000
@@ -0,0 +1,6548 @@
+SCANNUMBER: 1161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI: 
+SMILES: COP(=O)(N=C(O)C)SC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.11512    1241.0
+95.10279    1118.0
+101.31465   1152.0
+102.90688   1322.0
+103.98039   1201.0
+112.01607   12289.0
+112.99994   38027.0
+115.00399   1634.0
+124.98121   922.0
+128.97701   9208.0
+132.57193   1350.0
+135.84808   1428.0
+142.99275   16419.0
+147.94205   1750.0
+173.5094    2353.0
+
+SCANNUMBER: 2257
+IONMODE: positive
+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
+
+SCANNUMBER: 1516
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+112.07591   9070987.0
+127.01563   3230337.0
+193.02605   7897744.0
+238.08437   2973124.0
+
+SCANNUMBER: 1865
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=S)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+124.98233   183861.0
+142.99275   722053.0
+156.95422   80792.0
+170.97      1426256.0
+197.98123   240915.0
+198.96501   5415933.0
+230.00722   497851.0
+
+SCANNUMBER: 3852
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22NO4Cl
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.01571   886745.0
+138.99484   4138370.0
+155.0705    425164.0
+165.05519   15513399.0
+165.06543   350695.0
+195.08057   386226.0
+215.0262    490061.0
+223.07544   702025.0
+227.02576   230514.0
+229.04225   216308.0
+235.07555   241142.0
+238.09914   1323577.0
+242.04929   2449236.0
+243.02142   891584.0
+257.03726   578874.0
+258.04443   3232295.0
+266.0943    358273.0
+270.04492   608851.0
+273.06772   3866006.0
+286.03912   483547.0
+301.06311   4060551.0
+
+SCANNUMBER: 1009
+IONMODE: positive
+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
+109.98272   71172.0
+112.01607   2867923.0
+127.99321   75837.0
+
+SCANNUMBER: 1924
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H13O6P
+INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+127.01563   1960973.0
+193.02605   1150190.0
+225.05209   101872.0
+
+SCANNUMBER: 1246
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO4PS
+INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=O)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+124.98233   194375.0
+127.01563   4696021.0
+128.97701   47970.0
+142.99275   4310988.0
+
+SCANNUMBER: 5447
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H20O6P2S3
+INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.00596   124192.0
+127.01563   590561.0
+139.02167   79978.0
+139.05467   105470.0
+140.95975   428071.0
+142.99275   7482486.0
+154.99849   619650.0
+157.00861   365474.0
+171.02641   502869.0
+172.03448   151150.0
+183.02695   176056.0
+184.03453   206568.0
+187.02121   240339.0
+199.02151   245544.0
+200.02902   385101.0
+201.03729   198527.0
+211.03268   88063.0
+215.01689   538632.0
+217.03214   259530.0
+218.98798   87371.0
+219.02972   94609.0
+230.99336   108101.0
+232.03233   244260.0
+233.00958   88058.0
+247.02538   224924.0
+248.03291   127038.0
+261.98486   132283.0
+262.99268   185876.0
+264.00052   186556.0
+278.98856   208891.0
+293.00336   81563.0
+293.99384   84250.0
+294.96494   87413.0
+296.99844   481380.0
+298.0065    151600.0
+311.01453   119733.0
+313.01282   181581.0
+327.99893   299098.0
+341.00787   2218540.0
+342.01566   293721.0
+356.03104   227870.0
+357.03922   75786.0
+387.9765    125383.0
+
+SCANNUMBER: 1625
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H8O4Cl3P
+INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
+INCHI: 
+SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+97.00512    72293.0
+112.99994   32292.0
+127.01563   3150219.0
+
+SCANNUMBER: 2002
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H18NO4PS2
+INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
+INCHI: 
+SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+146.06366   10321336.0
+288.04907   1456244.0
+
+SCANNUMBER: 1209
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+106.03234   330646.0
+120.04782   16624.0
+148.03964   11931.0
+148.04301   1170924.0
+166.05334   738329.0
+208.9567    12192.0
+223.06381   99297.0
+223.07454   90546.0
+
+SCANNUMBER: 4766
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H30N2O5S
+INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+102.00096   69259.0
+109.02874   31641.0
+111.08049   29319.0
+112.07591   44046.0
+115.05431   43630.0
+116.07085   30236.0
+125.00558   53990.0
+133.0649    58728.0
+137.05998   23811.0
+143.04921   51685.0
+144.05734   107852.0
+149.04198   61180.0
+153.0369    175741.0
+158.11797   70456.0
+161.06012   99721.0
+162.0676    971826.0
+167.01654   45521.0
+167.05246   131346.0
+171.0114    23364.0
+177.03709   172641.0
+195.04765   2265269.0
+
+SCANNUMBER: 1209
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
+INCHI: 
+SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+106.03234   330646.0
+120.04782   16624.0
+148.03964   11931.0
+148.04301   1170924.0
+166.05334   738329.0
+208.9567    12192.0
+223.06381   99297.0
+223.07454   90546.0
+
+SCANNUMBER: 4928
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26N2O5S
+INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+90.03748    426298.0
+91.05442    232061.0
+95.04954    175219.0
+97.01102    504855.0
+105.0702    848188.0
+107.04936   404555.0
+107.08593   329012.0
+109.02874   370826.0
+109.0651    289619.0
+111.0808    200502.0
+115.05464   651489.0
+116.06246   367386.0
+117.07032   300497.0
+118.07793   135317.0
+121.06524   216247.0
+122.03665   593314.0
+123.04434   862460.0
+125.00596   4842440.0
+131.04935   572523.0
+133.0649    1461373.0
+134.01871   277355.0
+134.07285   254631.0
+135.08093   991426.0
+137.05998   186090.0
+139.02167   356706.0
+139.05775   475631.0
+143.04967   427124.0
+144.05734   1163702.0
+145.0649    273080.0
+146.07314   822073.0
+147.04451   460929.0
+147.08089   234097.0
+149.00584   154496.0
+149.04247   1446405.0
+149.06004   3536863.0
+153.00082   192002.0
+153.0374    1282857.0
+161.06012   1492726.0
+162.0676    9461931.0
+163.07562   216378.0
+164.08348   6924294.0
+165.09103   228313.0
+167.01654   354658.0
+167.05304   10929155.0
+171.0114    128914.0
+177.03709   3978125.0
+180.02414   213051.0
+195.04765   11849349.0
+
+SCANNUMBER: 3333
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N3OS
+INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+109.01102   367319.0
+123.01394   375280.0
+124.02193   2568680.0
+132.06825   123566.0
+150.02492   9399192.0
+163.03316   152108.0
+165.04836   9598566.0
+
+SCANNUMBER: 1984
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16N4OS
+INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+89.01719    2030070.0
+101.04233   435137.0
+116.0279    20609154.0
+141.04826   319289.0
+142.04346   1851694.0
+156.05936   1133851.0
+157.06721   6762498.0
+172.09081   12592908.0
+
+SCANNUMBER: 2185
+IONMODE: positive
+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
+94.0652     188105.0
+95.04929    172328.0
+102.0123    2547264.0
+105.04477   127605.0
+120.04464   76344.0
+127.99126   615346.0
+
+SCANNUMBER: 2307
+IONMODE: positive
+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
+105.04477   32913.0
+107.04936   243964.0
+120.08101   4266.0
+134.0966    5759.0
+147.93529   2678.0
+
+SCANNUMBER: 2724
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+122.07284   96691.0
+169.06853   4882474.0
+226.08951   145633.0
+
+SCANNUMBER: 1753
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO3
+INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04929    737907.0
+105.03379   225770.0
+105.04506   153330.0
+111.04436   105844.0
+119.04944   164758.0
+119.0857    227890.0
+123.04434   10121862.0
+137.05997   448261.0
+147.08089   104307.0
+
+SCANNUMBER: 4866
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N2O2Cl
+INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+98.99973    58512.0
+106.06546   243512.0
+118.06519   562204.0
+119.07315   45536.0
+120.081     78773.0
+126.99488   83528.0
+128.06239   310868.0
+129.01042   87060.0
+139.00583   288886.0
+145.0649    99810.0
+146.06033   24021.0
+147.06796   35662.0
+149.01559   36207.0
+152.00261   21619.0
+154.06534   101982.0
+155.06065   198243.0
+155.07309   108829.0
+163.03091   1196885.0
+163.08679   138657.0
+164.09476   19883.0
+168.05711   61850.0
+173.50755   33783.0
+175.03131   42262.0
+182.05989   34322.0
+183.06813   160230.0
+190.04181   279261.0
+191.02574   49125.0
+211.06313   28451.0
+218.03699   1977628.0
+219.04449   20961.0
+233.15379   75598.0
+246.03224   40845.0
+249.18484   96150.0
+
+SCANNUMBER: 2586
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13N2OCl
+INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04929    125786.0
+96.04461    17062.0
+98.99973    31149.0
+104.04956   355337.0
+105.04477   72262.0
+105.05748   49060.0
+113.01541   282031.0
+125.01533   380427.0
+132.04463   44913.0
+133.05254   86668.0
+140.02612   1662428.0
+153.02165   91587.0
+168.02145   83345.0
+
+SCANNUMBER: 2273
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H22N2O
+INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=NC1CCCCCCC1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+111.11694   18709.0
+147.92079   14411.0
+147.93768   15209.0
+
+SCANNUMBER: 3582
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H21NO4
+INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+180.06563   117586.0
+180.10194   441784.0
+198.0762    507187.0
+208.09682   172166.0
+226.10776   6612320.0
+268.15411   115526.0
+
+SCANNUMBER: 5619
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9N2O2ClF2
+INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+158.04167   9035608.0
+311.03952   2283440.0
+
+SCANNUMBER: 3192
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2OCl2
+INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.00295   82231.0
+132.96072   233186.0
+151.03258   25890.0
+152.99777   66942.0
+159.97182   940217.0
+172.96721   73012.0
+187.96654   38425.0
+
+SCANNUMBER: 1320
+IONMODE: positive
+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
+123.04434   805609.0
+162.05486   264649.0
+167.07042   1519113.0
+208.95668   21966.0
+224.12801   18664.0
+
+SCANNUMBER: 1667
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+167.07042   2075283.0
+224.092     50305.0
+224.12801   22894.0
+
+SCANNUMBER: 2735
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
+INCHI: 
+SMILES: CCC(c1ccccc1OC(=NC)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+151.1118    339052.0
+152.07103   1283617.0
+208.13309   261671.0
+208.15242   67196.0
+
+SCANNUMBER: 7794
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H11N2O3ClF6
+INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+141.01498   8731300.0
+141.02489   125031.0
+158.04167   5469943.0
+306.03055   226666.0
+326.76685   460767.0
+328.76389   301405.0
+407.68225   401379.0
+409.68002   103253.0
+
+SCANNUMBER: 1879
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N2OF3
+INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+140.03056   412576.0
+141.02579   30382.0
+145.02599   1001995.0
+148.03093   43335.0
+160.03375   16242.0
+160.037     1435798.0
+163.0365    19807.0
+168.02554   576288.0
+173.03194   272722.0
+173.50755   34131.0
+178.04784   113811.0
+188.03226   109696.0
+192.06305   82452.0
+
+SCANNUMBER: 3521
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10N3OCl
+INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+94.06544    222850.0
+111.05567   15214406.0
+129.02182   20609304.0
+137.03458   1954463.0
+155.00107   2962225.0
+
+SCANNUMBER: 1109
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO4
+INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+163.07562   1270756.0
+181.08611   3459316.0
+207.06541   67306.0
+208.95668   38515.0
+220.09669   446913.0
+238.10802   398788.0
+
+SCANNUMBER: 7519
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O7ClF3
+INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI: 
+SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+127.04175   99545.0
+128.06201   117126.0
+132.04463   290691.0
+134.0237    264912.0
+137.0152    94534.0
+142.06526   75186.0
+149.01559   214826.0
+150.0106    1405054.0
+155.06065   232073.0
+160.05058   254333.0
+162.01057   1521152.0
+163.01862   86648.0
+163.03091   132653.0
+164.02652   208730.0
+165.03412   90438.0
+167.0258    357529.0
+168.02145   1690027.0
+174.99464   101678.0
+177.01054   92638.0
+177.03394   231314.0
+179.02611   358184.0
+180.02089   413839.0
+182.03682   119810.0
+189.02151   643960.0
+190.00526   1446936.0
+190.04744   486518.0
+194.03688   93119.0
+195.02061   551503.0
+203.01863   7362278.0
+204.00897   308332.0
+207.02065   269934.0
+208.01628   221573.0
+215.04312   81774.0
+217.01668   489943.0
+218.04218   536326.0
+219.03232   457473.0
+223.01553   87858.0
+
+SCANNUMBER: 3798
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+117.10262   213026.0
+119.0857    8088768.0
+144.06569   976637.0
+158.11795   349762.0
+161.09248   110448.0
+186.11298   1809182.0
+203.13902   3619220.0
+321.21719   658523.0
+
+SCANNUMBER: 2221
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O
+INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.04957    254047.0
+93.0575     33128.0
+93.07003    116103.0
+94.06519    63492.0
+95.04929    164116.0
+103.05439   51947.0
+104.0621    43995.0
+105.04477   78368.0
+105.06991   101627.0
+106.06517   86652.0
+107.08415   19657.0
+107.08563   575392.0
+108.08108   26529.0
+109.0651    34575.0
+115.05431   109513.0
+117.06998   312366.0
+118.06519   123299.0
+119.0606    36796.0
+119.07315   606574.0
+120.04464   242145.0
+132.08089   72884.0
+134.0966    1730390.0
+137.09615   58215.0
+147.0919    129941.0
+162.09142   42617.0
+165.10242   74899.0
+
+SCANNUMBER: 3991
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2O2Cl2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.00295   934482.0
+126.01085   53171.0
+127.0187    34132.0
+132.96072   2098030.0
+133.96875   42332.0
+142.00574   58394.0
+153.02165   907640.0
+154.02942   31975.0
+159.97182   1453641.0
+160.97951   1564652.0
+165.02161   76894.0
+167.0009    34764.0
+173.98759   32777.0
+181.0168    457538.0
+182.02429   570846.0
+216.99352   182540.0
+
+SCANNUMBER: 2948
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Br
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.04183    2389714.0
+92.04957    214805.0
+93.0575     47461.0
+110.06014   105724.0
+119.0606    1438162.0
+120.06829   52547.0
+131.06062   84354.0
+142.94916   1281698.0
+147.05553   745419.0
+148.06332   717928.0
+169.95995   3654354.0
+170.96819   2866842.0
+183.97557   70285.0
+226.98169   352678.0
+
+SCANNUMBER: 2345
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Cl
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.04183    266487.0
+92.0498     149734.0
+93.0575     65470.0
+98.99973    5081895.0
+100.00744   171810.0
+119.0606    1725493.0
+120.06829   76212.0
+126.01085   4292995.0
+127.01831   4179362.0
+131.06062   91755.0
+140.02657   95768.0
+141.02174   52283.0
+147.05553   873918.0
+148.06332   1071865.0
+183.03224   448058.0
+
+SCANNUMBER: 6056
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+116.07085   7870537.0
+256.09756   3714539.0
+302.13986   4154405.0
+
+SCANNUMBER: 1173
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H12N2O
+INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.04957    465012.0
+93.0575     10288.0
+95.0478     10698.0
+95.04929    620773.0
+104.96333   7099.0
+105.04477   391134.0
+120.04464   89335.0
+
+SCANNUMBER: 2001
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+137.09615   1255669.0
+152.07103   658146.0
+194.11743   393850.0
+
+SCANNUMBER: 8910
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18N3O4Cl
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+163.06332   1950324.0
+164.07108   4818863.0
+194.08186   23217608.0
+296.05423   282175.0
+296.05969   5986147.0
+324.05402   1024635.0
+356.07611   701579.0
+356.08151   2958382.0
+357.08807   317478.0
+388.10776   6476718.0
+
+SCANNUMBER: 3358
+IONMODE: positive
+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
+93.0575     170423.0
+94.06544    14211722.0
+95.04929    2073643.0
+97.10134    599721.0
+105.04506   1075144.0
+120.04464   1602718.0
+137.07117   1760320.0
+
+SCANNUMBER: 3451
+IONMODE: positive
+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
+93.0575     48287.0
+94.06519    3308508.0
+95.04929    491391.0
+97.10134    147324.0
+105.04477   331107.0
+120.04464   414038.0
+137.07117   494688.0
+
+SCANNUMBER: 6489
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16NOClS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+98.99973    585236.0
+125.01533   28327212.0
+
+SCANNUMBER: 5946
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H10N2O3ClF3
+INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+129.01042   138249.0
+138.011     140957.0
+138.99484   9851099.0
+139.00452   474854.0
+156.02116   3353307.0
+178.04784   200379.0
+
+SCANNUMBER: 3629
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(OC(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.0575     2806.0
+95.04929    8647.0
+96.04461    67785.0
+97.02845    206258.0
+105.0335    4841.0
+105.04477   6538.0
+106.02882   185730.0
+109.02843   2611.0
+117.0574    2236.0
+124.03935   187312.0
+134.0237    14609.0
+152.0343    3135.0
+
+SCANNUMBER: 1562
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+111.04436   1112660.0
+153.09126   254920.0
+168.06589   785437.0
+199.97662   26875.0
+210.11256   38244.0
+
+SCANNUMBER: 4942
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2OCl2
+INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+114.09161   31817.0
+123.99487   30163.0
+125.00258   66386.0
+127.01831   315476.0
+132.96072   198326.0
+152.99777   149347.0
+159.97182   1502459.0
+161.98734   127589.0
+172.9666    45053.0
+173.50816   20256.0
+187.96652   106090.0
+
+SCANNUMBER: 1410
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+94.05271    17085.0
+109.07641   1234692.0
+123.0557    18419.0
+124.06345   155955.0
+137.07117   726268.0
+138.0789    659866.0
+139.08681   37108.0
+150.10287   446134.0
+152.08211   433568.0
+166.09756   38582.0
+167.10577   250650.0
+168.11327   14402.0
+180.11363   53047.0
+182.12914   1046026.0
+195.16029   68565.0
+
+SCANNUMBER: 3089
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+151.1118    3833728.0
+208.13309   173991.0
+
+SCANNUMBER: 2984
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H17N5S
+INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.03273    2410460.0
+96.05421    57071.0
+96.05572    4102907.0
+102.03746   125646.0
+110.04619   527391.0
+113.08218   433234.0
+116.0279    3479269.0
+138.07761   1659836.0
+140.09331   43027.0
+144.05919   1428619.0
+158.04967   1355067.0
+184.06534   61690.0
+186.08095   4152044.0
+228.12772   94575.0
+
+SCANNUMBER: 7002
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O5
+INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+129.04543   475852.0
+130.0406    263606.0
+133.05293   386291.0
+134.06076   1413032.0
+141.04556   164042.0
+143.06114   793237.0
+145.02927   438571.0
+145.0527    469026.0
+155.06116   174099.0
+156.04523   1265874.0
+169.04019   657911.0
+170.04799   171763.0
+171.03239   360415.0
+171.05582   571918.0
+172.03992   1796369.0
+173.04782   282353.0
+177.05542   349400.0
+182.04868   292236.0
+182.0724    305597.0
+183.05617   4029271.0
+199.05089   723420.0
+200.03506   1025293.0
+201.04263   1807636.0
+201.06636   510108.0
+210.04311   1974682.0
+210.0668    342264.0
+211.05078   355209.0
+216.06657   1168439.0
+246.07988   182890.0
+272.0834    1282380.0
+273.06769   795436.0
+273.0907    1168355.0
+274.07443   221912.0
+275.08304   260482.0
+287.08322   453884.0
+288.06744   172169.0
+300.07855   1244681.0
+301.08551   3241347.0
+312.07855   219216.0
+315.10245   205186.0
+316.10916   292099.0
+328.07382   3766201.0
+329.08087   15964814.0
+344.10461   2718360.0
+372.10004   167044.0
+
+SCANNUMBER: 7850
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+105.0702    367839.0
+106.06546   647312.0
+120.081     385637.0
+121.08883   11501126.0
+122.09673   517871.0
+133.08878   546024.0
+148.11217   23207426.0
+
+SCANNUMBER: 6328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12N2OCl2
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+111.99506   131288.0
+112.03961   562594.0
+114.01087   183518.0
+130.00558   256565.0
+139.99011   1220289.0
+152.06248   66998.0
+216.08105   60699.0
+227.07349   93814.0
+228.08148   96430.0
+229.08876   93365.0
+230.03716   77307.0
+238.04195   58994.0
+242.08464   181011.0
+243.09259   680474.0
+244.09969   317520.0
+253.07672   424600.0
+254.08458   657164.0
+264.05807   118437.0
+270.07944   187992.0
+271.08762   5868577.0
+272.09424   5476461.0
+279.0686    68522.0
+289.05276   1245064.0
+305.04871   107573.0
+306.05643   72921.0
+307.06335   2958245.0
+
+SCANNUMBER: 2756
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2O3
+INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
+INCHI: 
+SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+100.07591   86451.0
+118.08654   1614784.0
+120.04464   757563.0
+126.01047   99599.0
+138.05496   54640.0
+144.06567   88684.0
+164.0705    45687.0
+192.0659    2143350.0
+237.07993   102575.0
+237.09068   314588.0
+237.12401   187935.0
+
+SCANNUMBER: 6914
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H14N3O3Cl2F3
+INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
+INCHI: 
+SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.03108    108928.0
+140.99028   93612.0
+168.00159   290200.0
+168.98535   256214.0
+169.00954   280404.0
+169.99326   139258.0
+176.0387    59605.0
+176.96758   2472383.0
+183.0123    267100.0
+183.99632   81664.0
+186.01216   91455.0
+194.98845   136592.0
+195.99637   326492.0
+197.00471   52605.0
+201.9623    154634.0
+203.97847   447264.0
+204.96245   1832179.0
+206.02895   92544.0
+207.03662   171674.0
+209.02803   384802.0
+209.99982   113563.0
+211.00719   472507.0
+212.01517   66934.0
+213.00288   312895.0
+214.01096   51013.0
+215.02534   55407.0
+220.9915    95557.0
+221.97609   58129.0
+222.00006   181469.0
+223.00748   74723.0
+223.9912    1241221.0
+226.03568   99992.0
+227.98999   56867.0
+228.9734    154659.0
+228.99759   849754.0
+229.9576    291454.0
+230.96507   364210.0
+231.97353   309882.0
+232.98094   634253.0
+233.00957   190835.0
+233.99303   64478.0
+236.01566   50291.0
+239.00291   79639.0
+240.99757   4112806.0
+242.00581   1279056.0
+246.98367   100821.0
+248.98016   83634.0
+248.9865    48588.0
+249.9944    112801.0
+251.02658   84213.0
+252.03403   720952.0
+256.96869   464576.0
+257.95212   120792.0
+258.96021   600062.0
+261.00433   486923.0
+268.00449   56951.0
+268.99277   70677.0
+270.00082   107703.0
+270.98462   439596.0
+274.97897   367619.0
+276.97476   4577284.0
+280.02945   127558.0
+282.0246    396042.0
+284.96323   117220.0
+288.01102   1894072.0
+290.03122   319337.0
+298.97946   85527.0
+302.03137   2921622.0
+303.0383    181158.0
+316.00662   372285.0
+318.00153   484008.0
+320.04153   58056.0
+338.00775   410316.0
+345.99677   2618042.0
+
+SCANNUMBER: 5260
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14N5O2BrCl2
+INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+450.93774   4907420.0
+463.96796   71876.0
+481.97949   1501231.0
+
+SCANNUMBER: 9818
+IONMODE: positive
+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
+102.03414   382179.0
+120.04463   495630.0
+130.04021   2783936.0
+138.01057   2494447.0
+
+SCANNUMBER: 5584
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3
+INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05441    2917894.0
+92.0498     1832571.0
+92.06236    327913.0
+93.0575     7935048.0
+94.06544    551055.0
+95.04928    1106686.0
+104.04984   578815.0
+105.04505   751939.0
+106.06546   3348979.0
+107.07314   366893.0
+108.06842   996581.0
+108.08108   5293585.0
+109.0761    435067.0
+110.06014   373109.0
+115.0543    340655.0
+116.0497    1136768.0
+117.0574    936588.0
+118.05279   3491518.0
+118.06519   1243941.0
+119.06059   3591314.0
+123.09197   364628.0
+124.07606   563904.0
+130.06528   192669.0
+131.06062   1377516.0
+132.06825   1932161.0
+133.07642   3211678.0
+134.06033   753709.0
+142.06525   584454.0
+143.06068   1778669.0
+143.07307   279220.0
+144.05594   191195.0
+144.08099   2104332.0
+145.07616   882365.0
+149.07127   251299.0
+156.06825   169085.0
+157.0762    329957.0
+158.0838    181590.0
+159.09198   963940.0
+165.06998   303199.0
+167.06058   287846.0
+167.07332   1087973.0
+168.06824   523675.0
+168.08109   896186.0
+169.07619   575896.0
+170.0843    204211.0
+171.09184   238779.0
+181.07629   410526.0
+182.08427   540213.0
+182.09682   243307.0
+183.07944   619682.0
+183.09206   583441.0
+184.08746   1461784.0
+185.10789   904319.0
+191.07323   180652.0
+193.07642   1237200.0
+194.08405   2240403.0
+196.08698   270421.0
+197.09528   430359.0
+198.10313   664506.0
+199.11044   212040.0
+207.0918    1191559.0
+208.10004   666594.0
+209.10754   1644491.0
+210.10275   4134248.0
+211.11086   699261.0
+224.1181    912227.0
+226.13422   16374867.0
+
+SCANNUMBER: 614
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+108.05576   364390.0
+110.0462    49797.0
+125.08251   178192.0
+127.07288   24861.0
+139.07271   33973.0
+150.0777    7345.0
+151.07292   35146.0
+167.10403   54669.0
+
+SCANNUMBER: 946
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+100.08693   5287.0
+108.05576   223896.0
+110.0462    30873.0
+112.06189   4105.0
+125.08213   95867.0
+127.07288   11228.0
+139.07271   22781.0
+150.0777    3986.0
+151.07292   16833.0
+155.01868   3272.0
+167.10403   33800.0
+
+SCANNUMBER: 7508
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H22N2O3
+INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05465    1177860.0
+92.05786    587003.0
+106.06546   63219.0
+116.0497    4287725.0
+117.0574    207058.0
+118.06553   62777.0
+121.06523   72575.0
+121.08883   992075.0
+122.09238   613096.0
+134.06033   559976.0
+135.08092   79495.0
+148.07639   58182.0
+148.11266   1671042.0
+149.10986   53924.0
+149.11572   1649040.0
+178.0778    129475.0
+180.08119   207313.0
+193.10162   104706.0
+194.09711   110382.0
+195.10469   223024.0
+221.09647   105352.0
+222.09152   46935.0
+222.10396   66419.0
+223.09956   719508.0
+
+SCANNUMBER: 11226
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H22N2O
+INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+103.05439   73599.0
+104.04984   64148.0
+105.0702    917430.0
+117.06997   181158.0
+119.0857    712865.0
+121.10135   76811.0
+130.02905   143777.0
+131.08598   2116571.0
+133.10155   485868.0
+145.10149   85536.0
+146.10915   4833104.0
+147.05551   4215618.0
+161.13255   3701806.0
+
+SCANNUMBER: 5614
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17NO2Cl2
+INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+97.10134    4001007.0
+142.00574   470488.0
+143.0134    1124724.0
+177.98218   162637.0
+302.0708    49250.0
+
+SCANNUMBER: 10879
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H27N3O4
+INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05465    106024.0
+92.0498     87696.0
+93.05774    260654.0
+94.04169    108699.0
+95.04953    62385.0
+95.06073    350683.0
+96.06861    923552.0
+104.04984   232471.0
+106.06546   218843.0
+107.02439   77423.0
+107.04966   430579.0
+109.04004   148437.0
+110.0716    266167.0
+111.05566   267693.0
+112.06348   143921.0
+113.07121   165810.0
+117.05774   475621.0
+118.06553   207059.0
+121.0638    98676.0
+121.07632   211577.0
+122.07175   1015735.0
+123.05569   588803.0
+124.05084   136544.0
+129.05762   234973.0
+130.06567   646047.0
+131.06102   64470.0
+131.07352   162979.0
+132.04504   124496.0
+132.06866   204911.0
+135.04469   1656891.0
+136.05099   82782.0
+137.05911   95506.0
+138.06671   5569473.0
+139.0507    103856.0
+141.05769   86459.0
+142.05298   63910.0
+142.0657    196862.0
+143.06068   233150.0
+143.07355   214610.0
+144.0448    925002.0
+144.06847   64229.0
+144.08099   258802.0
+145.0527    116335.0
+145.06537   86828.0
+145.07661   796518.0
+146.06033   143788.0
+146.08401   227348.0
+155.04976   327910.0
+155.06065   279544.0
+156.06877   75745.0
+157.05295   67758.0
+157.0614    631707.0
+157.0762    440265.0
+158.06033   63862.0
+158.08434   1135306.0
+159.06828   1092296.0
+159.09198   191557.0
+160.07613   68662.0
+169.07677   248853.0
+170.06049   475510.0
+170.0843    65958.0
+171.05582   124587.0
+171.09184   186652.0
+172.07626   63322.0
+172.08717   90299.0
+173.07166   613565.0
+174.07939   186701.0
+174.10281   124566.0
+183.0555    60224.0
+185.0714    282332.0
+186.05576   83272.0
+186.10275   837404.0
+187.08711   307005.0
+187.11115   179545.0
+188.08208   68182.0
+188.09454   56664.0
+189.10245   172485.0
+197.0715    161124.0
+198.07919   265419.0
+199.07426   148687.0
+199.08707   368116.0
+200.08215   638373.0
+201.10309   239504.0
+202.09793   790032.0
+214.09836   4878472.0
+215.10576   1548726.0
+230.09335   285190.0
+231.10078   772223.0
+366.14682   271014.0
+
+SCANNUMBER: 1609
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6N3OF3
+INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+101.01998   130358.0
+126.03515   270418.0
+128.0309    1130827.0
+129.03873   894240.0
+134.04785   187862.0
+135.03584   106359.0
+136.04333   85854.0
+140.03102   72212.0
+144.02579   576288.0
+146.02148   1739781.0
+147.02966   723489.0
+148.03722   5717933.0
+153.04604   178370.0
+155.04199   750642.0
+156.02586   62411.0
+164.03217   431199.0
+174.01654   1374723.0
+175.0481    152887.0
+176.0318    1685318.0
+183.0369    1014810.0
+203.04269   761411.0
+
+SCANNUMBER: 7721
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H16N4O5ClF
+INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.0339     81235.0
+95.04953    126363.0
+104.04984   132927.0
+105.04505   96553.0
+106.02911   119639.0
+111.04436   132213.0
+118.05279   109270.0
+119.03689   143696.0
+120.04464   501451.0
+122.04026   150489.0
+129.01041   330269.0
+129.04503   292390.0
+130.02905   326516.0
+130.04021   649052.0
+132.04463   118853.0
+134.04034   93930.0
+138.011     2207225.0
+138.99483   184424.0
+139.00627   992155.0
+144.03229   102927.0
+145.04005   956703.0
+150.03526   1178492.0
+151.00616   106379.0
+154.04019   85122.0
+157.04028   88434.0
+159.036     96008.0
+160.02722   141264.0
+160.04352   103289.0
+161.03488   323066.0
+162.03548   140596.0
+162.04268   203634.0
+162.0554    114359.0
+163.00633   194952.0
+163.05046   168483.0
+164.03441   768408.0
+168.00159   464518.0
+170.03549   190735.0
+175.03069   390492.0
+176.0387    156295.0
+178.02998   1064297.0
+179.00104   397625.0
+183.99632   171687.0
+188.03847   7591765.0
+188.05785   92062.0
+189.04591   91704.0
+190.04181   129380.0
+191.02574   180590.0
+202.04166   121581.0
+205.04123   347646.0
+205.06093   241613.0
+214.00674   231209.0
+214.0412    97985.0
+216.05721   78878.0
+218.03612   98376.0
+223.00748   102872.0
+223.9912    115573.0
+225.05933   90781.0
+228.04449   112509.0
+229.02827   136264.0
+230.03622   724472.0
+240.04454   142077.0
+241.05283   128789.0
+244.05261   88750.0
+246.0312    274116.0
+251.06181   83031.0
+252.06947   77596.0
+255.03178   103007.0
+257.04721   91609.0
+266.01273   226670.0
+274.06223   117152.0
+277.06509   115503.0
+278.07285   221625.0
+279.05734   137186.0
+280.06467   243149.0
+304.0531    127719.0
+306.0679    3047910.0
+313.04251   87383.0
+315.03339   303129.0
+318.06851   266951.0
+331.0636    304000.0
+340.02972   444209.0
+342.04449   118004.0
+367.03973   216560.0
+383.03424   104628.0
+
+SCANNUMBER: 3979
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H16NO2F3
+INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+121.03985   3392917.0
+130.02905   2402830.0
+145.02599   877135.0
+166.06538   168609.0
+173.02094   3306207.0
+194.0601    203214.0
+214.06641   383897.0
+222.05511   217155.0
+242.05533   161728.0
+242.06139   15929322.0
+262.06796   878870.0
+
+SCANNUMBER: 3970
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+
+SCANNUMBER: 2732
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14N2OCl2
+INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
+INCHI: 
+SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+109.0761    370634.0
+122.99966   169161.0
+129.07021   173674.0
+137.01562   175055.0
+138.02319   151710.0
+141.0703    676682.0
+149.01559   103927.0
+150.02344   201572.0
+158.97626   8128112.0
+164.03893   173925.0
+172.99223   1736974.0
+175.03131   122074.0
+176.0387    901695.0
+186.97179   139839.0
+200.98682   142186.0
+255.00883   411510.0
+
+SCANNUMBER: 2109
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N5O2Cl
+INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+105.04505   49039.0
+106.06546   54345.0
+107.06065   64812.0
+113.00283   42520.0
+119.04804   44604.0
+119.06059   69901.0
+120.05593   48869.0
+126.01085   269914.0
+127.01869   53555.0
+128.02625   263416.0
+131.06062   65155.0
+132.05562   39478.0
+133.06364   158210.0
+133.076     126641.0
+134.07159   138270.0
+141.02173   133666.0
+146.05891   66316.0
+146.0717    317182.0
+147.06651   418911.0
+148.08702   165957.0
+158.07153   211685.0
+159.06667   39062.0
+159.07906   265140.0
+166.01717   43422.0
+167.03738   137027.0
+173.08266   507123.0
+174.09048   481291.0
+175.09782   2784924.0
+180.03256   49532.0
+181.02791   160573.0
+191.09306   100802.0
+194.04849   73037.0
+208.05171   91411.0
+209.05724   1316587.0
+209.05885   3531093.0
+
+SCANNUMBER: 7168
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22NO4Cl
+INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
+INCHI: 
+SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+328.11053   16472820.0
+356.10495   7175862.0
+412.04471   215694.0
+412.13226   2828841.0
+
+SCANNUMBER: 7089
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3
+INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+90.03403    2492239.0
+91.04182    279822.0
+91.05441    689902.0
+92.0498     1156467.0
+93.0575     1581720.0
+94.04169    907699.0
+94.06544    4247548.0
+95.04928    7648441.0
+96.04461    836099.0
+104.04984   9863130.0
+105.04505   4799141.0
+105.05748   280682.0
+106.05285   481449.0
+106.06546   21345988.0
+107.06065   1636304.0
+107.07314   792818.0
+115.05464   3041902.0
+116.0497    1214108.0
+117.0574    623912.0
+118.05279   352181.0
+118.06553   2089902.0
+119.06059   6016274.0
+121.07632   4716914.0
+122.06017   546355.0
+124.07606   570495.0
+128.04958   351035.0
+128.06239   268794.0
+129.04503   342815.0
+129.05762   223642.0
+129.07021   809903.0
+130.04021   505143.0
+130.05293   226615.0
+130.06528   631733.0
+131.06062   6745162.0
+132.06825   1922003.0
+139.05466   759207.0
+139.08679   888214.0
+140.0497    2660486.0
+141.05769   432867.0
+142.06525   4535240.0
+143.06068   6551342.0
+143.07307   827696.0
+146.06033   239932.0
+146.0717    582762.0
+147.07945   1981982.0
+149.07127   472905.0
+152.06248   907036.0
+153.06992   747588.0
+154.06532   634466.0
+155.06065   477098.0
+156.06825   343240.0
+156.08081   938982.0
+157.0762    689823.0
+157.08888   215289.0
+158.08434   241364.0
+159.09198   967686.0
+160.07613   1334605.0
+165.05745   274138.0
+166.06538   1659086.0
+167.06058   783829.0
+167.07332   1978108.0
+168.06824   5290008.0
+168.08109   220063.0
+169.06438   286507.0
+169.07619   592750.0
+170.0968    225887.0
+178.06569   490619.0
+179.06082   272597.0
+179.07304   1573880.0
+180.08119   4503916.0
+181.07629   4276790.0
+181.08871   558180.0
+182.08427   8178091.0
+182.09682   299282.0
+183.07944   1118528.0
+183.09206   3652070.0
+184.08746   3084619.0
+184.09952   366883.0
+185.0714    378043.0
+190.06572   671329.0
+191.06046   256444.0
+191.07323   287427.0
+192.06876   5238670.0
+193.07642   340761.0
+194.0717    335171.0
+194.08405   455850.0
+195.09225   1664615.0
+196.0995    1003846.0
+197.09528   319437.0
+197.10789   734438.0
+205.07669   7605397.0
+206.08452   12079029.0
+207.0798    627312.0
+207.0918    5892684.0
+208.08714   6327165.0
+208.09923   895713.0
+209.09537   7619410.0
+221.09558   532629.0
+222.10307   5281894.0
+223.11121   2054946.0
+224.119     13923746.0
+
+SCANNUMBER: 1471
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N4O3
+INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCC1COCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+100.0872    147065.0
+101.09495   14292.0
+112.08705   103076.0
+113.09509   522233.0
+114.10273   536607.0
+127.11057   50518.0
+128.11842   69200.0
+129.08989   1106553.0
+129.12611   128089.0
+157.12112   345152.0
+173.11627   46987.0
+203.11415   399504.0
+
+SCANNUMBER: 8648
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H16N4O2F6
+INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.0498     159120.0
+93.0575     96261.0
+110.06045   137716.0
+116.0497    2188022.0
+128.04958   82526.0
+159.04192   72170.0
+171.04201   111513.0
+174.05289   67561.0
+176.03242   127986.0
+177.04025   145377.0
+178.04784   4081576.0
+190.065     44917.0
+191.07323   105042.0
+204.02695   55744.0
+218.08452   1276107.0
+219.09236   53088.0
+220.05638   42611.0
+221.05324   329863.0
+233.05731   59799.0
+238.06659   64784.0
+240.06252   447032.0
+245.07082   222043.0
+247.06392   273902.0
+247.06705   1414469.0
+260.0687    348712.0
+267.07318   2569566.0
+273.06406   84541.0
+273.07617   78440.0
+286.07156   143270.0
+287.07932   2154516.0
+288.0871    575359.0
+330.08609   207585.0
+
+SCANNUMBER: 3592
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H21NO4
+INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+105.06991   446715.0
+117.0574    85397.0
+118.06519   181419.0
+119.0857    203031.0
+120.081     86040.0
+121.08883   168662.0
+130.06528   459915.0
+131.0731    294735.0
+132.08089   1629425.0
+133.08878   1053467.0
+134.09659   2186175.0
+144.08099   390383.0
+145.08881   2412390.0
+146.09682   729220.0
+147.10434   123350.0
+148.11217   2255058.0
+150.09151   223495.0
+158.0966    105904.0
+160.11201   8036024.0
+162.12798   1800051.0
+164.10716   139534.0
+192.13879   614235.0
+220.13348   136200.0
+
+SCANNUMBER: 4181
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N4Cl
+INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+98.99973    29039.0
+115.05431   84807.0
+116.06212   93918.0
+125.01308   47666.0
+125.01533   2894088.0
+128.04958   45144.0
+130.06528   66651.0
+137.01562   42490.0
+149.01559   47429.0
+150.0106    90969.0
+151.03107   531808.0
+153.06992   32172.0
+164.02652   222253.0
+166.04185   38601.0
+168.09337   31175.0
+175.03131   41390.0
+178.04208   93247.0
+
+SCANNUMBER: 3029
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+132.08089   139055.0
+133.08878   111093.0
+160.07613   49235.0
+192.10234   94587.0
+219.11325   4470994.0
+279.13367   216370.0
+
+SCANNUMBER: 7968
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H16N3O2Cl3
+INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+308.00125   53942956.0
+376.03964   3704219.0
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1248785.0
+86.03511    7693232.0
+96.05572    2045746.0
+97.03974    2776563.0
+99.06665    1175450.0
+100.05066   9824308.0
+110.04619   496522.0
+110.0716    223643.0
+114.06643   4195590.0
+128.08185   3094754.0
+138.07761   783556.0
+142.07253   19868644.0
+168.0881    278497.0
+170.10394   12296676.0
+184.11964   1858746.0
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1795800.0
+86.03511    4360152.0
+96.05572    3992152.0
+97.03974    3296917.0
+99.06665    489124.0
+100.05066   11922340.0
+110.04619   311190.0
+110.0716    143123.0
+113.0825    152844.0
+114.06643   5615716.0
+125.0461    170765.0
+127.09787   169642.0
+128.08185   4145137.0
+129.0112    167032.0
+138.07761   953215.0
+142.07253   8482599.0
+153.07755   208846.0
+168.0881    343548.0
+170.10394   12923365.0
+184.11964   137608.0
+226.16615   243943.0
+
+SCANNUMBER: 1328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N5O
+INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+105.04506   15166273.0
+
+SCANNUMBER: 3243
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15NO2
+INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04928    559755.0
+97.02871    2882447.0
+97.06489    514552.0
+105.04477   279492.0
+107.04936   2653095.0
+115.03907   949155.0
+125.05998   14590636.0
+
+SCANNUMBER: 3684
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13N3
+INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.0498     1006183.0
+93.0575     798806.0
+95.04928    864623.0
+105.04505   538940.0
+107.06065   6806452.0
+115.05464   651194.0
+116.0497    189558.0
+117.0574    297627.0
+118.05279   470418.0
+118.06519   941436.0
+119.06059   1862863.0
+125.07124   2658422.0
+129.07021   373721.0
+131.06062   510426.0
+132.08089   163131.0
+139.05466   180641.0
+140.0497    332716.0
+141.05769   348146.0
+142.06525   1271766.0
+143.06068   2584610.0
+143.07307   643411.0
+154.06532   150404.0
+155.06065   150810.0
+156.06825   358067.0
+156.08081   843618.0
+158.08434   235445.0
+158.0966    250403.0
+159.09198   1057014.0
+166.06538   692025.0
+167.07332   885398.0
+168.06824   6869380.0
+173.10771   334158.0
+173.50755   193551.0
+181.07629   2021052.0
+182.08163   471666.0
+182.08427   7602030.0
+183.09206   8147444.0
+184.08679   232595.0
+185.09505   609372.0
+198.10313   499158.0
+199.11044   154902.0
+200.11862   13352280.0
+
+SCANNUMBER: 10159
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19NO3
+INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
+INCHI: 
+SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04953    2794273.0
+96.04461    57722984.0
+105.04505   1487815.0
+105.0702    2138528.0
+115.05464   2166874.0
+119.04944   13154060.0
+128.06239   2789226.0
+129.07021   18069414.0
+133.06531   2250340.0
+134.07285   5007071.0
+141.07028   4802710.0
+153.07043   578116.0
+155.06065   601649.0
+157.06509   3489445.0
+170.07298   834102.0
+181.06517   682957.0
+185.05991   13867037.0
+186.06801   602621.0
+194.07315   653455.0
+199.07576   804230.0
+
+SCANNUMBER: 5448
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO2
+INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+107.04936   268915.0
+108.0449    232011.0
+109.0651    1528311.0
+111.04436   177960.0
+119.04979   16405699.0
+119.0592    353581.0
+136.03949   166339.0
+
+SCANNUMBER: 3190
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+102.09142   415934.0
+126.12786   286929.0
+144.13857   10367585.0
+
+SCANNUMBER: 8797
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05441    694638.0
+105.0702    2926113.0
+107.08593   482744.0
+117.02172   17275010.0
+117.06997   1213127.0
+119.0857    4335492.0
+130.02946   271510.0
+131.08559   179894.0
+132.09351   4494128.0
+145.05318   15327344.0
+145.10149   224176.0
+147.11679   8812113.0
+171.03239   1499108.0
+188.05853   456215.0
+200.05861   396435.0
+334.16821   933979.0
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1248785.0
+86.03511    7693232.0
+96.05572    2045746.0
+97.03974    2776563.0
+99.06665    1175450.0
+100.05066   9824308.0
+110.04619   496522.0
+110.0716    223643.0
+114.06643   4195590.0
+128.08185   3094754.0
+138.07761   783556.0
+142.07253   19868644.0
+168.0881    278497.0
+170.10394   12296676.0
+184.11964   1858746.0
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1795800.0
+86.03511    4360152.0
+96.05572    3992152.0
+97.03974    3296917.0
+99.06665    489124.0
+100.05066   11922340.0
+110.04619   311190.0
+110.0716    143123.0
+113.0825    152844.0
+114.06643   5615716.0
+125.0461    170765.0
+127.09787   169642.0
+128.08185   4145137.0
+129.0112    167032.0
+138.07761   953215.0
+142.07253   8482599.0
+153.07755   208846.0
+168.0881    343548.0
+170.10394   12923365.0
+184.11964   137608.0
+226.16615   243943.0
+
+SCANNUMBER: 4753
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16N3O2Cl
+INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
+INCHI: 
+SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.03366    110759.0
+94.04145    226678.0
+95.04928    293143.0
+98.99973    2161492.0
+103.03109   47635.0
+105.04505   158971.0
+107.04936   77343.0
+109.0651    56624.0
+110.03504   91263.0
+110.99978   78358.0
+111.04436   239293.0
+113.0154    1133437.0
+119.04944   129126.0
+119.06059   60561.0
+120.05734   170448.0
+121.03985   123630.0
+125.01533   88037.0
+126.99488   4331208.0
+127.03099   234800.0
+129.01041   2984985.0
+133.10155   53571.0
+137.01562   52817.0
+139.00583   1903109.0
+141.0105    4051184.0
+146.07265   75724.0
+147.08089   154110.0
+155.02592   1609516.0
+159.02092   270169.0
+161.09631   105167.0
+173.50877   58953.0
+175.07544   124355.0
+190.09877   46793.0
+197.073     124633.0
+
+SCANNUMBER: 8085
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19N2O4F3
+INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05465    552137.0
+105.07049   281496.0
+116.05004   3644672.0
+117.05774   1059431.0
+118.06553   996646.0
+119.04944   261371.0
+130.06567   752094.0
+131.07352   3968814.0
+132.04504   549533.0
+132.08128   1313192.0
+134.06033   476020.0
+145.02644   9201794.0
+146.06033   1786913.0
+147.06844   435652.0
+161.0475    625467.0
+163.03706   449951.0
+173.03255   3885334.0
+186.05302   16153518.0
+206.08214   362046.0
+
+SCANNUMBER: 7511
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16Cl3NO2
+INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+158.97681   2350836.0
+160.99211   84080.0
+176.98717   132424.0
+186.97179   7551578.0
+186.98138   1310863.0
+203.99802   105210.0
+
+SCANNUMBER: 10658
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H8NOCl2F
+INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+123.00003   519051.0
+123.03591   2234640.0
+133.05254   505534.0
+150.01109   1173838.0
+162.01112   4388227.0
+168.02145   1536952.0
+178.01723   957090.0
+183.97221   586345.0
+184.97952   1042789.0
+196.98022   34758736.0
+209.06372   991608.0
+210.0717    743797.0
+212.97452   543051.0
+213.98238   16892596.0
+217.02182   350576.0
+219.02536   368183.0
+225.03487   908834.0
+237.05934   2476225.0
+238.06659   390133.0
+244.03317   3467599.0
+245.04095   5069296.0
+253.02917   653474.0
+254.03786   417640.0
+272.02798   14312807.0
+280.00934   1380984.0
+287.99789   1053238.0
+308.00415   16622164.0
+
+SCANNUMBER: 10564
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
+INCHI: 
+SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+94.04169    8976.0
+95.04953    15733.0
+96.05724    5644.0
+103.05439   9409.0
+105.04505   12948.0
+105.0702    18947.0
+107.04936   14407.0
+108.05726   28276.0
+109.0651    27746.0
+115.05464   7748.0
+118.04178   6690.0
+119.04944   11358.0
+119.0857    16350.0
+121.06523   31422.0
+122.03665   11422.0
+123.04434   5563.0
+124.05232   66924.0
+125.05998   10770.0
+128.06239   12472.0
+129.07021   21798.0
+131.04935   9618.0
+132.05725   6374.0
+133.02864   9569.0
+133.06488   59218.0
+135.04427   48791.0
+135.08092   12734.0
+136.05228   31669.0
+137.05997   22461.0
+139.07579   190263.0
+141.07028   6275.0
+142.07797   14608.0
+143.08594   13615.0
+144.05733   5067.0
+145.0649    8486.0
+147.04451   61525.0
+147.08089   94625.0
+148.0522    39063.0
+149.02341   19610.0
+149.06003   21143.0
+150.06783   16274.0
+151.03905   10391.0
+151.07541   203001.0
+152.04688   7942.0
+152.06248   13044.0
+153.05467   9160.0
+155.0705    50109.0
+155.08604   5247.0
+157.06509   11481.0
+157.10156   7250.0
+159.0446    58047.0
+160.05222   12860.0
+161.02338   80194.0
+161.0601    108267.0
+161.09631   10911.0
+162.0676    99660.0
+163.03929   24087.0
+163.07561   12092.0
+164.04738   8000.0
+165.05518   11042.0
+165.06599   31937.0
+165.09103   67666.0
+167.03391   16070.0
+167.07042   68033.0
+167.08607   14650.0
+169.06497   20549.0
+170.07298   47466.0
+171.0444    8000.0
+171.08104   35499.0
+173.06004   17137.0
+174.06767   6932.0
+175.03938   17059.0
+175.07544   21766.0
+176.04684   21189.0
+177.05479   232262.0
+178.05867   5911.0
+178.0625    25475.0
+179.07047   162479.0
+181.04948   12121.0
+183.08076   4979.0
+185.05991   48654.0
+185.09641   26209.0
+187.03905   10827.0
+188.04747   5292.0
+189.05499   13091.0
+189.09126   53174.0
+191.07039   460509.0
+192.07661   134602.0
+192.07805   420800.0
+193.04977   5384.0
+193.0865    52606.0
+195.08057   343831.0
+197.05963   10859.0
+198.06796   244073.0
+199.07576   11375.0
+201.09085   5454.0
+203.07065   271508.0
+205.0499    11121.0
+211.07547   11767.0
+213.05545   8031.0
+213.09134   496635.0
+219.06538   18652.0
+220.07301   15899.0
+223.07542   20667.0
+226.06303   9493.0
+229.08595   8069.0
+241.08595   34858.0
+309.07611   9652.0
+319.09708   7916.0
+321.11215   19786.0
+331.09756   10399.0
+333.11328   6140.0
+334.08463   6723.0
+335.12769   6532.0
+337.1073    11225.0
+347.091     7782.0
+349.10764   9303.0
+377.13797   5836.0
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1248785.0
+86.03511    7693232.0
+96.05572    2045746.0
+97.03974    2776563.0
+99.06665    1175450.0
+100.05066   9824308.0
+110.04619   496522.0
+110.0716    223643.0
+114.06643   4195590.0
+128.08185   3094754.0
+138.07761   783556.0
+142.07253   19868644.0
+168.0881    278497.0
+170.10394   12296676.0
+184.11964   1858746.0
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+85.07622    1795800.0
+86.03511    4360152.0
+96.05572    3992152.0
+97.03974    3296917.0
+99.06665    489124.0
+100.05066   11922340.0
+110.04619   311190.0
+110.0716    143123.0
+113.0825    152844.0
+114.06643   5615716.0
+125.0461    170765.0
+127.09787   169642.0
+128.08185   4145137.0
+129.0112    167032.0
+138.07761   953215.0
+142.07253   8482599.0
+153.07755   208846.0
+168.0881    343548.0
+170.10394   12923365.0
+184.11964   137608.0
+226.16615   243943.0
+
+SCANNUMBER: 3100
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+102.09142   137060.0
+126.12786   85740.0
+144.13857   3215019.0
+
+SCANNUMBER: 6504
+IONMODE: positive
+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
+91.05441    657143.0
+95.04928    118440.0
+96.00319    401311.0
+104.02592   176500.0
+105.04505   89136.0
+106.99528   418903.0
+108.00302   780675.0
+109.0107    470651.0
+111.02646   108320.0
+121.01091   958564.0
+122.01855   285730.0
+134.99037   663158.0
+135.99904   120240.0
+136.00926   5947453.0
+139.97499   2000969.0
+152.98305   216362.0
+167.97003   464522.0
+210.99977   327401.0
+
+SCANNUMBER: 3267
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.07003    108137.0
+95.06072    255743.0
+95.08585    244503.0
+96.04461    1438629.0
+96.08099    127976.0
+97.03999    368735.0
+98.06032    1406789.0
+107.07314   137145.0
+108.01175   7604676.0
+109.0761    227922.0
+110.06014   169356.0
+110.0716    162792.0
+110.09671   354193.0
+120.081     147452.0
+122.07138   411681.0
+122.09673   123475.0
+123.05569   195728.0
+123.09197   115035.0
+124.06344   181991.0
+136.0872    149699.0
+137.05867   120788.0
+137.09485   160672.0
+138.06628   1098460.0
+138.09154   233604.0
+138.10286   398553.0
+139.07446   1057776.0
+139.12334   148466.0
+140.10709   5071826.0
+148.08701   244501.0
+150.10286   2737236.0
+151.07442   131788.0
+151.11079   210989.0
+151.12326   149447.0
+152.08211   600122.0
+164.08234   442472.0
+165.08989   1444691.0
+165.10242   2298446.0
+166.09755   10809536.0
+167.10577   1006139.0
+179.12965   335810.0
+180.11362   538952.0
+180.14995   435438.0
+182.12912   1149384.0
+191.11787   124435.0
+192.14951   246681.0
+193.13402   1395706.0
+194.12903   1925937.0
+208.14435   1874942.0
+209.17653   127377.0
+210.15997   6891096.0
+224.17574   413548.0
+237.20732   1204267.0
+262.08615   349666.0
+272.10626   143082.0
+
+SCANNUMBER: 5627
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04928    722739.0
+102.03746   765607.0
+102.99629   1020337.0
+106.06516   49438552.0
+145.04333   786651.0
+208.05412   1036458.0
+
+SCANNUMBER: 2650
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+89.00569    35962.0
+92.0498     113299.0
+93.0575     2928372.0
+94.06519    52720.0
+95.04928    67153.0
+99.02643    59993.0
+104.04956   151593.0
+105.04476   45581.0
+115.02152   31967.0
+120.04463   57401.0
+124.02155   960327.0
+128.04956   63924.0
+132.04463   580531.0
+138.03711   35055.0
+143.01614   2499380.0
+146.06033   163428.0
+148.02174   69210.0
+162.03714   126130.0
+165.02444   140508.0
+166.03207   97516.0
+
+SCANNUMBER: 4128
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05441    49957.0
+92.04956    6055.0
+93.0575     11783.0
+93.07003    33788.0
+94.06519    21009.0
+95.04928    65958.0
+95.0856     11343.0
+96.04461    77264.0
+98.06032    83926.0
+103.05439   27407.0
+105.04505   6981.0
+105.07019   30263.0
+106.06516   86354.0
+107.04936   34964.0
+107.08563   8621.0
+108.0446    28107.0
+108.08108   167346.0
+109.0651    32723.0
+110.06014   31720.0
+110.09671   12453.0
+111.04435   12775.0
+111.06791   6651.0
+114.05498   7671.0
+114.0916    11353.0
+115.0543    6778.0
+117.05739   8001.0
+117.06997   20495.0
+118.06519   20951.0
+119.04944   18911.0
+119.06059   9053.0
+119.0857    23128.0
+120.04463   7579.0
+120.081     8457.0
+121.06487   56724.0
+122.06016   65198.0
+122.09673   13384.0
+123.04433   7289.0
+124.03934   5264.0
+124.07605   20748.0
+127.02138   23658.0
+128.06201   5671.0
+129.07021   5839.0
+131.0731    6698.0
+131.08559   5362.0
+132.08089   18560.0
+133.06488   10377.0
+133.10155   8105.0
+134.06033   147188.0
+134.09659   13221.0
+135.08049   8346.0
+136.03949   70010.0
+136.07568   371565.0
+136.11234   9112.0
+137.05997   23108.0
+138.05496   9422.0
+138.09154   20890.0
+144.08099   5145.0
+145.0649    6292.0
+146.06033   26112.0
+146.09634   7672.0
+147.04402   77322.0
+147.08089   12959.0
+148.0759    20412.0
+149.04733   5916.0
+149.06003   102646.0
+150.05499   6525.0
+150.09151   15556.0
+150.12804   6161.0
+152.07053   18217.0
+158.04488   6800.0
+160.07613   16467.0
+160.11201   5212.0
+161.0601    8950.0
+161.09631   9597.0
+162.0554    6952.0
+162.0914    19731.0
+163.06274   15231.0
+164.07106   350022.0
+164.10716   16374.0
+166.08664   512799.0
+166.12283   13211.0
+167.09418   26398.0
+173.50754   5344.0
+178.08673   16500.0
+178.12309   12987.0
+180.08443   5978.0
+180.10194   6844.0
+190.1227    6425.0
+192.10233   16067.0
+206.11787   6696.0
+212.11047   16431.0
+240.10542   8682.0
+
+SCANNUMBER: 7016
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05464    171745.0
+93.05774    38046.0
+93.07027    136004.0
+94.06543    101832.0
+95.04953    227900.0
+95.08585    40869.0
+96.04461    221541.0
+98.06032    529705.0
+103.05467   131256.0
+105.07019   127685.0
+106.06545   53082.0
+107.04936   136788.0
+107.08593   34588.0
+108.0446    65341.0
+108.08108   867554.0
+109.0651    107578.0
+110.06044   125419.0
+111.04435   54097.0
+111.06822   33474.0
+114.0916    70953.0
+117.07031   92684.0
+118.06553   57896.0
+119.04944   77592.0
+119.0857    101869.0
+120.081     44118.0
+121.06523   314215.0
+122.06016   283363.0
+122.09673   58647.0
+124.07605   110151.0
+127.02138   108658.0
+133.10155   43604.0
+134.06033   82368.0
+134.09659   80374.0
+135.08092   42793.0
+136.07613   1946515.0
+136.11234   44348.0
+137.05997   112159.0
+138.05539   37327.0
+138.09154   107538.0
+146.06033   140672.0
+146.09682   35123.0
+147.04449   448482.0
+147.06795   32058.0
+147.08089   54066.0
+148.0759    90038.0
+149.06003   660024.0
+150.09151   33706.0
+152.07103   119001.0
+161.0601    46725.0
+161.09631   40686.0
+162.09196   88271.0
+163.06331   31458.0
+164.07106   2144695.0
+164.10716   97593.0
+166.08664   3133889.0
+166.12283   98337.0
+167.09418   133413.0
+177.07883   31343.0
+178.12309   80524.0
+179.09425   38320.0
+180.10194   39682.0
+190.1227    42958.0
+192.10233   115116.0
+206.11787   45529.0
+208.13387   37258.0
+212.11047   103531.0
+240.10542   87328.0
+
+SCANNUMBER: 1358
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H8N5O2ClS
+INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+131.96729   1556136.0
+146.97801   24619.0
+168.04659   701063.0
+169.05435   2394222.0
+172.98125   33776.0
+174.9729    46060.0
+203.01552   30320.0
+204.02304   121736.0
+206.01546   199604.0
+220.01871   34828.0
+250.01668   782407.0
+
+SCANNUMBER: 4651
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H13N4O2ClS
+INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+216.03249   215458.0
+217.0407    634975.0
+218.0482    106134.0
+225.11369   156877.0
+226.12143   91884.0
+233.06017   429313.0
+251.07034   448093.0
+251.10664   310661.0
+261.09036   1553497.0
+279.10236   522333.0
+325.052     1817226.0
+325.14325   121241.0
+325.23611   85648.0
+
+SCANNUMBER: 2873
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H9N4OCl2F3S
+INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+227.9595    466048.0
+240.95441   720208.0
+254.9706    13822754.0
+263.97287   158454.0
+271.93167   238242.0
+288.95517   162603.0
+288.96835   478467.0
+315.97946   548987.0
+323.93817   233169.0
+350.94952   1933706.0
+
+SCANNUMBER: 3176
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
+INCHI: 
+SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+149.09618   158152.0
+161.0601    278315.0
+162.0676    51729.0
+163.07561   321436.0
+179.07047   102226.0
+241.05281   803837.0
+259.06424   3450423.0
+277.07498   105295.0
+287.09497   1000737.0
+
+SCANNUMBER: 4022
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+103.05439   9639649.0
+104.04984   654872.0
+118.05279   339058.0
+120.081     4707760.0
+124.07605   564026.0
+133.06364   333596.0
+133.07642   2035568.0
+134.07159   10042268.0
+150.02492   4123380.0
+158.07153   1565433.0
+161.07108   557286.0
+165.04834   2679578.0
+170.09679   350930.0
+194.09637   1767185.0
+195.09152   465030.0
+206.08372   504328.0
+207.06779   429040.0
+211.12321   535099.0
+219.09235   850480.0
+221.0947    1138537.0
+236.11884   5452674.0
+237.04855   688489.0
+
+SCANNUMBER: 3428
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4N4OCl2F6S
+INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+113.00444   3712.0
+113.98832   5133.0
+139.99144   7362.0
+212.94781   4882.0
+221.00912   225249.0
+227.95949   26131.0
+228.96689   57334.0
+229.97443   5477.0
+238.95135   20431.0
+239.95872   31698.0
+240.95441   5173.0
+246.00426   38514.0
+246.98785   4361.0
+249.00337   20177.0
+252.98164   49955.0
+253.96179   34002.0
+254.96948   369569.0
+255.97771   5120.0
+256.92007   8581.0
+257.96988   6310.0
+258.00436   15884.0
+262.96518   141114.0
+263.94986   4319.0
+264.95398   10810.0
+265.00839   13074.0
+266.97012   5374.0
+270.00439   13928.0
+270.92358   71148.0
+277.9621    52537.0
+280.97632   110429.0
+281.98138   13157.0
+284.00772   9139.0
+285.01489   32296.0
+287.96118   3855.0
+289.97687   181252.0
+305.97165   38958.0
+314.97189   30271.0
+315.97946   17897.0
+319.98468   18911.0
+332.98279   23894.0
+341.94772   7327.0
+350.94775   6206.0
+367.95102   6446.0
+
+SCANNUMBER: 3663
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3O2F4S
+INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+152.0509    5487354.0
+152.08713   528888.0
+194.09782   19271964.0
+364.07422   2107439.0
+
+SCANNUMBER: 7986
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H21N2O2ClS
+INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
+INCHI: 
+SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+116.06212   1728574.0
+117.05739   141175.0
+125.01533   77703.0
+132.08089   464129.0
+133.06488   142255.0
+133.08878   1059309.0
+140.04968   116606.0
+141.05769   118308.0
+143.06068   285902.0
+151.03107   3098662.0
+153.03435   252766.0
+159.06828   444319.0
+168.05769   6763262.0
+176.02615   779438.0
+194.03688   1165217.0
+210.01369   101590.0
+228.02509   203533.0
+
+SCANNUMBER: 6090
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14N2O2S
+INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.07003    396728.0
+95.04928    309109.0
+103.05439   240325.0
+105.05748   315163.0
+118.06553   748880.0
+120.081     20302168.0
+136.02161   2145909.0
+148.0759    2833957.0
+152.01669   272045.0
+
+SCANNUMBER: 1880
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13NO7S
+INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+94.02896    22521.0
+95.01298    42541.0
+104.01339   1414098.0
+107.0131    68271.0
+108.02079   22960.0
+111.04435   27776.0
+119.01284   29585.0
+122.02398   38301.0
+136.03949   15704.0
+154.97983   175640.0
+166.0137    179306.0
+170.00336   47194.0
+182.0032    34021.0
+214.06305   78325.0
+216.00862   81842.0
+227.99644   875193.0
+260.02258   25724.0
+275.03772   37760.0
+293.04776   19676.0
+294.05606   18376.0
+
+SCANNUMBER: 2365
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H21N5OS
+INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+103.03277   469421.0
+108.05575   1098439.0
+116.0279    2387399.0
+125.0825    7238442.0
+150.07768   1073510.0
+152.09319   544524.0
+156.03424   386143.0
+156.05936   523005.0
+158.04967   579874.0
+170.04977   30639952.0
+198.08067   12326767.0
+212.09639   2176296.0
+230.10741   452827.0
+240.1284    1276547.0
+
+SCANNUMBER: 1932
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14N4OS
+INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+87.00137    169483.0
+88.00926    84542.0
+89.01718    426359.0
+95.06072    92527.0
+96.04461    50118.0
+97.06514    96987.0
+98.05901    20223.0
+99.09205    39234.0
+104.02791   100681.0
+108.06841   101836.0
+109.07641   56085.0
+110.06014   53533.0
+110.08431   26239.0
+114.03733   55997.0
+114.99636   118244.0
+115.0202    36933.0
+116.01549   91102.0
+117.01186   22228.0
+123.05569   75674.0
+123.07951   19671.0
+124.06344   40346.0
+124.08718   18832.0
+125.07124   54613.0
+125.0825    115086.0
+126.10277   28501.0
+129.03598   19818.0
+130.03105   252134.0
+131.0276    22354.0
+131.03888   1631897.0
+139.03265   27241.0
+139.09824   52072.0
+140.04034   101100.0
+141.03566   33429.0
+141.04825   19469.0
+143.06389   91872.0
+144.03552   36694.0
+145.05458   227341.0
+147.91982   56049.0
+147.93188   52360.0
+147.93575   42677.0
+147.94106   55028.0
+153.07755   94895.0
+154.04378   27710.0
+155.05132   25496.0
+155.06427   49916.0
+156.05936   708006.0
+157.04344   120558.0
+157.05453   30768.0
+168.02261   18988.0
+170.07477   29338.0
+171.05882   968992.0
+171.07022   30976.0
+171.08282   34546.0
+172.07808   172693.0
+173.50877   74710.0
+182.03879   33707.0
+183.04619   29308.0
+184.05394   333698.0
+186.08231   47791.0
+187.10153   1851092.0
+215.09644   112225.0
+
+SCANNUMBER: 2407
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.03273    8009682.0
+96.05572    6069758.0
+102.03746   367626.0
+110.04619   4165152.0
+110.0716    444450.0
+113.0825    1093208.0
+116.0279    11189147.0
+138.07761   4951850.0
+144.05917   3781341.0
+158.04646   408855.0
+158.04967   34215304.0
+173.50693   425480.0
+186.08095   16656961.0
+200.09659   2036050.0
+
+SCANNUMBER: 8415
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25N2OClS
+INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+309.0834    39061400.0
+365.14478   6893662.0
+
+SCANNUMBER: 1608
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H15N5S
+INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+96.05597    10435853.0
+102.03746   159989.0
+113.0825    349517.0
+116.0279    6039216.0
+124.08718   4340512.0
+138.07761   424357.0
+144.05917   2698291.0
+158.04967   123923.0
+166.10905   576911.0
+186.08095   411980.0
+214.11266   506708.0
+
+SCANNUMBER: 2110
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10N4O3Cl2F2S
+INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+109.9793    24541.0
+111.99506   13105.0
+127.99009   18850.0
+136.99023   73690.0
+139.00583   127950.0
+145.95616   142592.0
+146.00066   61013.0
+146.96414   17631.0
+149.04001   58665.0
+155.00107   516575.0
+157.95639   179021.0
+163.96677   638082.0
+172.96719   294246.0
+173.50693   15383.0
+173.95125   25670.0
+173.97466   222766.0
+175.96661   26415.0
+178.01723   464585.0
+180.03255   13838.0
+182.01176   108423.0
+186.98276   774653.0
+190.97755   43534.0
+198.94617   336099.0
+200.96233   30494.0
+212.00275   22753.0
+213.9933    128858.0
+218.9523    26640.0
+221.02235   12118.0
+222.03113   12834.0
+223.03876   132014.0
+226.96516   14865.0
+232.00861   308335.0
+245.96388   122236.0
+246.97118   31675.0
+256.99966   41655.0
+258.00772   138182.0
+271.01935   68960.0
+272.02798   110904.0
+273.035     1123625.0
+274.04276   16257.0
+279.98544   298347.0
+286.99054   64325.0
+287.99789   19349.0
+289.03033   15241.0
+306.99692   72556.0
+308.00412   68794.0
+336.99271   19232.0
+
+SCANNUMBER: 2407
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.03273    8009682.0
+96.05572    6069758.0
+102.03746   367626.0
+110.04619   4165152.0
+110.0716    444450.0
+113.0825    1093208.0
+116.0279    11189147.0
+138.07761   4951850.0
+144.05917   3781341.0
+158.04646   408855.0
+158.04967   34215304.0
+173.50693   425480.0
+186.08095   16656961.0
+200.09659   2036050.0
+
+SCANNUMBER: 1232
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7N3S
+INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+131.06062   3699935.0
+143.06068   408061.0
+158.07153   301732.0
+170.07179   139529.0
+175.03255   9873992.0
+202.04396   3731232.0
+
+SCANNUMBER: 1685
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H9N4ClS
+INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.04182    256154.0
+98.99973    1052050.0
+108.0446    146293.0
+126.01085   11655971.0
+144.02113   633179.0
+
+SCANNUMBER: 1108
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10N5O3ClS
+INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+174.9729    61417.0
+180.04681   65222.0
+181.0547    129376.0
+210.05699   499700.0
+211.06477   3262623.0
+245.02655   33196.0
+246.0343    359117.0
+248.02554   112237.0
+292.02722   584625.0
+
+SCANNUMBER: 2638
+IONMODE: positive
+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
+109.01101   3220386.0
+119.06059   619856.0
+127.02138   192273.0
+129.04501   178061.0
+130.04021   316945.0
+136.02161   16492967.0
+137.01691   212259.0
+163.03258   14491751.0
+190.04391   4390148.0
+
+SCANNUMBER: 2801
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OCl2
+INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+138.99483   4713270.0
+139.00581   348352.0
+140.02657   87193.0
+149.01559   101793.0
+156.06877   160067.0
+157.07619   145321.0
+160.97346   447898.0
+161.97681   363570.0
+164.0265    120667.0
+165.07053   109460.0
+178.07843   118150.0
+183.0555    74353.0
+184.06332   56066.0
+185.07138   63091.0
+189.07033   2498508.0
+192.02161   92048.0
+192.04518   47251.0
+199.0313    150848.0
+200.03886   96007.0
+203.07297   92058.0
+204.08092   678200.0
+205.06487   253030.0
+205.08929   197254.0
+206.07339   64967.0
+212.03918   81877.0
+216.08105   187436.0
+217.06558   157687.0
+219.0323    135275.0
+220.0406    48463.0
+223.03162   1274143.0
+224.03886   340107.0
+225.04663   54849.0
+231.0923    53552.0
+232.07594   380360.0
+232.09967   52199.0
+232.99239   244669.0
+233.08405   997290.0
+235.00783   124586.0
+238.04195   729158.0
+240.05751   690775.0
+241.04176   517674.0
+241.06586   115853.0
+242.08463   143951.0
+243.09258   198185.0
+250.04214   378960.0
+251.0031    434485.0
+251.02657   76166.0
+251.05006   585923.0
+252.03401   1565574.0
+259.00827   2379846.0
+259.08661   47950.0
+266.03717   318342.0
+267.04504   216878.0
+267.06848   215642.0
+268.05276   3869425.0
+276.03445   91579.0
+277.0527    143152.0
+278.06161   515869.0
+279.06857   114232.0
+
+SCANNUMBER: 3202
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N4Cl
+INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
+INCHI: 
+SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05441    1708709.0
+103.05439   763259.0
+125.01532   31583906.0
+128.062     614101.0
+129.07021   1018109.0
+139.0309    716816.0
+155.06064   335216.0
+163.0309    736285.0
+
+SCANNUMBER: 3422
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H8N5OCl2F
+INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+123.99523   983397.0
+126.03514   85852.0
+158.97679   294325.0
+163.03033   1264696.0
+181.04097   120423.0
+195.05714   105799.0
+243.01224   134077.0
+244.01985   783328.0
+251.97818   94741.0
+272.01474   3792436.0
+278.98978   1325774.0
+279.97287   100928.0
+287.02576   171499.0
+306.98392   7738432.0
+313.02911   148350.0
+314.03632   96754.0
+324.99539   291864.0
+331.97888   91552.0
+339.01056   449848.0
+349.00613   731296.0
+349.98984   271485.0
+
+SCANNUMBER: 1408
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H13N3OF2
+INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+113.03991   603136.0
+123.02199   197823.0
+123.02419   14667272.0
+123.03517   2231147.0
+137.03973   187845.0
+165.06996   216662.0
+194.05283   196543.0
+195.06081   577107.0
+214.05884   311976.0
+215.0668    353163.0
+
+SCANNUMBER: 1202
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H8N2O
+INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+103.05439   924742.0
+118.05279   1356359.0
+119.06059   1561269.0
+128.04956   416024.0
+129.04501   934098.0
+129.05762   1711080.0
+130.06528   5627980.0
+131.06062   2006719.0
+142.05298   1703655.0
+143.06068   769483.0
+155.06064   2222038.0
+156.06877   35950644.0
+157.07619   39653584.0
+185.0714    6790632.0
+
+SCANNUMBER: 1619
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.01532   6537308.0
+138.99483   329090.0
+139.00581   166501.0
+
+SCANNUMBER: 1786
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.01532   8553550.0
+138.99483   403028.0
+139.00581   198856.0
+
+SCANNUMBER: 2657
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H19N3OCl2
+INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.01532   529574.0
+137.01562   496542.0
+158.97626   45675696.0
+164.03891   599051.0
+172.9556    1689517.0
+172.99223   1044544.0
+174.97104   486149.0
+186.97108   498843.0
+190.96622   746907.0
+199.00793   579087.0
+
+SCANNUMBER: 4342
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N3O3Cl2
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+139.00626   338485.0
+141.01048   334473.0
+152.06247   924840.0
+153.07042   500230.0
+181.06517   598188.0
+187.03149   1315167.0
+188.03915   3752594.0
+215.02702   454036.0
+216.03418   363614.0
+223.00838   2665156.0
+251.0031    32513990.0
+264.98291   3756956.0
+
+SCANNUMBER: 3119
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3OCl2
+INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+110.0716    52760.0
+123.00002   65949.0
+136.00755   116731.0
+137.01562   125799.0
+141.07028   87788.0
+143.08594   53581.0
+145.0649    52799.0
+148.08749   54447.0
+150.02344   61653.0
+153.07042   57255.0
+154.07816   75541.0
+158.97679   4013011.0
+162.0233    223821.0
+164.03891   43958.0
+165.01022   141964.0
+166.0183    79777.0
+169.10155   324107.0
+170.97658   348553.0
+172.95621   929271.0
+172.96719   160833.0
+172.99223   196389.0
+175.0313    83110.0
+176.03931   389366.0
+179.02609   125863.0
+180.03384   98155.0
+182.07175   55824.0
+182.97643   126111.0
+184.99236   46623.0
+185.98766   43685.0
+189.0215    81465.0
+189.04662   463062.0
+190.02985   105876.0
+191.02502   124599.0
+193.04185   237565.0
+196.99208   133380.0
+203.03725   47288.0
+203.06287   40626.0
+204.07076   337511.0
+205.01678   42726.0
+207.0574    131489.0
+209.9998    62865.0
+216.03247   187324.0
+217.0407    287524.0
+224.01547   69804.0
+230.04839   54464.0
+234.04297   67828.0
+240.0096    86885.0
+252.00932   126391.0
+264.0097    43206.0
+270.01987   48934.0
+278.02554   102202.0
+
+SCANNUMBER: 3124
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H13N3OClF
+INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+101.03878   454726.0
+113.01572   623551.0
+113.04023   604178.0
+119.04978   1591248.0
+121.04307   362239.0
+121.04521   27069946.0
+123.02455   5942544.0
+123.03517   2030362.0
+129.04501   7068444.0
+138.99483   468356.0
+141.01048   1219612.0
+
+SCANNUMBER: 2581
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3O2Cl2
+INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+125.01532   599928.0
+137.01562   455760.0
+158.97626   39434140.0
+164.03891   610435.0
+172.9556    1469728.0
+172.99223   970218.0
+174.97166   597883.0
+190.96622   527039.0
+199.00793   567443.0
+
+SCANNUMBER: 1043
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H19N3O
+INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.06072    869968.0
+95.08585    891568.0
+96.0446     781962.0
+97.03999    1008744.0
+98.06031    16588468.0
+105.07019   215544.0
+107.07314   1858556.0
+109.0761    345145.0
+110.06044   242964.0
+110.0716    341679.0
+110.09671   170712.0
+111.07922   353713.0
+112.11221   261603.0
+114.06642   269861.0
+120.081     391118.0
+122.07138   761007.0
+122.08405   230087.0
+122.09672   693029.0
+123.05569   456004.0
+124.06344   347297.0
+138.06627   3057256.0
+139.07446   2046408.0
+140.10709   14705233.0
+150.10286   1256237.0
+152.08211   570565.0
+165.10242   2897067.0
+166.09755   407251.0
+167.10577   1091732.0
+182.12912   2661313.0
+193.13402   1554662.0
+210.15997   2414378.0
+
+SCANNUMBER: 2543
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17N3OCl2
+INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+123.00002   104704.0
+125.0157    1580755.0
+129.01041   156034.0
+136.00755   162737.0
+139.00626   458884.0
+146.97656   554008.0
+149.01559   424582.0
+150.02344   1003022.0
+153.01047   351412.0
+158.97679   7629371.0
+170.97658   545468.0
+172.99223   112377.0
+174.97166   740773.0
+184.99236   690533.0
+188.98734   151249.0
+
+SCANNUMBER: 3476
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.08585    152078.0
+109.10148   351087.0
+115.05463   110112.0
+116.06245   125067.0
+125.01532   7756546.0
+128.06239   168573.0
+130.078     83461.0
+139.03134   219182.0
+142.07797   176298.0
+149.01559   120448.0
+151.03107   544953.0
+155.06064   99629.0
+156.09335   164234.0
+163.0309    672001.0
+165.04663   173374.0
+177.04655   269267.0
+191.06258   291856.0
+
+SCANNUMBER: 3161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H22N3OCl
+INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+107.08563   155599.0
+125.01532   7873925.0
+128.06239   109318.0
+139.0309    414801.0
+141.07028   83342.0
+142.07797   413140.0
+151.03107   437268.0
+156.09335   90865.0
+163.0309    398692.0
+165.04663   82686.0
+177.04655   645875.0
+191.06258   194319.0
+
+SCANNUMBER: 1883
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OClF
+INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+123.02419   689099.0
+123.03554   68936.0
+128.04956   14564.0
+129.01041   14843.0
+133.0451    22041.0
+138.99483   1332636.0
+139.00581   94456.0
+140.02657   19300.0
+146.06032   14189.0
+148.05606   39683.0
+149.01559   14981.0
+155.06064   19858.0
+156.06824   55221.0
+157.07619   36997.0
+164.0265    18608.0
+175.06673   21221.0
+176.05058   19072.0
+177.06996   49682.0
+183.0555    30209.0
+183.06081   88118.0
+184.06332   19768.0
+184.06868   59202.0
+196.06854   97299.0
+197.07671   61139.0
+203.0621    35166.0
+204.06998   19803.0
+204.08092   49291.0
+205.06487   29754.0
+207.06059   882384.0
+208.0686    634275.0
+209.07669   25592.0
+217.0218    165488.0
+219.03754   41019.0
+222.07198   384808.0
+223.03162   30017.0
+223.0799    43854.0
+224.08748   416242.0
+225.07111   247098.0
+225.09467   22048.0
+231.03761   14704.0
+232.07594   99246.0
+234.07179   197210.0
+235.032     192527.0
+235.05521   28642.0
+235.07939   264307.0
+236.06332   486776.0
+242.08463   14147.0
+243.03766   1030291.0
+250.06654   105369.0
+251.07462   143926.0
+251.0981    73184.0
+252.08234   1413294.0
+260.06421   35847.0
+261.08243   111553.0
+262.0907    121243.0
+263.09796   32958.0
+269.04013   16405.0
+270.04846   16960.0
+
+SCANNUMBER: 1764
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20N3OCl
+INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
+INCHI: 
+SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+89.03882    144548.0
+91.05441    100589.0
+95.04928    72012.0
+102.04659   60868.0
+103.05439   512214.0
+113.0154    191248.0
+115.0543    61507.0
+116.06211   61856.0
+125.01532   6037114.0
+126.01882   85997.0
+127.01254   4019573.0
+129.07021   226797.0
+130.078     602958.0
+137.01562   331896.0
+139.0309    780894.0
+140.99162   137268.0
+141.00285   65567.0
+141.01048   108664.0
+151.03107   202825.0
+165.04663   986782.0
+173.50876   86407.0
+
+SCANNUMBER: 2459
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15N3Cl2
+INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
+INCHI: 
+SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+122.99965   1405085.0
+137.01562   2859486.0
+158.97626   62049868.0
+172.99223   3885430.0
+
+SCANNUMBER: 3131
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3O2Cl2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+158.97626   24240670.0
+172.9556    1323126.0
+186.97108   391981.0
+190.96622   431621.0
+
+SCANNUMBER: 2993
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H22N3OCl
+INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+103.05439   150981.0
+115.0543    806550.0
+116.06211   1104744.0
+125.01532   7312966.0
+129.07021   192428.0
+130.078     394675.0
+133.06488   89665.0
+137.01562   81241.0
+139.0309    552019.0
+143.06068   143813.0
+144.09352   109186.0
+151.03107   2225088.0
+165.04663   474739.0
+179.0621    93619.0
+
+SCANNUMBER: 1845
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3OCl2F4
+INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+149.01559   493803.0
+150.02344   1143618.0
+158.97679   15780315.0
+176.96693   301907.0
+184.99236   249943.0
+
+SCANNUMBER: 2640
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N3OClF3
+INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+346.09351   955540.0
+
+SCANNUMBER: 2549
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20N3OCl
+INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+91.05464    43853.0
+95.04953    68354.0
+95.08585    78735.0
+105.04505   52373.0
+105.07019   44975.0
+109.06509   75668.0
+109.10148   51915.0
+113.01572   53023.0
+115.05463   68376.0
+123.0806    45319.0
+124.08866   67815.0
+125.0157    4347652.0
+127.01254   310325.0
+128.06239   303332.0
+130.078     46406.0
+138.99483   44710.0
+139.03134   105057.0
+141.0033    76537.0
+141.01048   71845.0
+141.07028   162099.0
+142.07797   64263.0
+145.0649    84426.0
+149.01559   164192.0
+150.97079   108504.0
+151.01263   78052.0
+151.03107   81877.0
+152.0202    168874.0
+152.06247   59642.0
+153.06992   138585.0
+154.07816   168480.0
+155.00728   52088.0
+155.06064   174636.0
+155.07307   63253.0
+155.08603   105852.0
+156.09389   497246.0
+160.97346   52002.0
+161.97681   59631.0
+162.0233    93274.0
+162.97058   1449389.0
+163.0309    743940.0
+165.04663   51233.0
+165.06996   567265.0
+166.07343   191274.0
+167.0768    126513.0
+167.08606   45824.0
+174.97041   93433.0
+175.0313    553302.0
+176.03931   76155.0
+177.04655   73758.0
+178.96568   128779.0
+181.10179   157033.0
+185.07611   76498.0
+188.98663   142622.0
+189.04662   686868.0
+189.05568   66741.0
+190.04179   48399.0
+191.06258   581232.0
+196.12456   74697.0
+
+SCANNUMBER: 3229
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C43H69NO10
+INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
+INCHI: 
+SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+87.04429    159491.0
+95.04928    101292.0
+97.06514    990457.0
+98.09655    3217928.0
+99.04415    293676.0
+99.08067    604833.0
+101.06004   88798.0
+111.04435   94328.0
+115.0755    369305.0
+124.11241   164399.0
+125.05997   306356.0
+127.07556   185334.0
+142.12299   6861919.0
+157.08623   113064.0
+160.13321   150610.0
+169.10155   133452.0
+173.50752   93996.0
+183.11732   117521.0
+211.11166   121662.0
+213.09132   89441.0
+
+SCANNUMBER: 3373
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C49H75NO13
+INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
+INCHI: 
+SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+98.06031    268499.0
+108.08107   688810.0
+109.10148   229513.0
+114.0916    233366.0
+119.08569   201386.0
+123.11689   375128.0
+126.09174   1876739.0
+140.10709   213152.0
+158.11794   18414448.0
+173.50876   230972.0
+
+SCANNUMBER: 1283
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+98.09655    5764430.0
+102.09142   427096.0
+105.0699    3838997.0
+107.08563   608609.0
+116.10709   2962134.0
+117.06997   1187727.0
+119.08569   5923314.0
+130.1226    4460902.0
+132.09351   5501752.0
+145.10147   350602.0
+147.11678   29169826.0
+161.13254   881881.0
+304.26379   2555976.0
+
+SCANNUMBER: 4501
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H24O4Cl2
+INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+313.03952   12618725.0
+411.11246   2380661.0
+
+SCANNUMBER: 2899
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C41H65NO10
+INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
+INCHI: 
+SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.08585    281431.0
+97.06514    4107321.0
+98.09655    11811636.0
+99.04415    1980639.0
+99.08067    1702591.0
+101.05976   1777858.0
+113.05991   355791.0
+115.0755    428942.0
+124.11241   549097.0
+125.05997   1372437.0
+129.09106   504378.0
+142.12299   24420248.0
+145.08598   799808.0
+155.08551   1085827.0
+157.08623   650576.0
+160.13321   457492.0
+169.10155   538427.0
+173.50937   310025.0
+183.08075   246373.0
+197.09599   753984.0
+199.07574   416158.0
+201.0916    354498.0
+225.09103   339682.0
+
+SCANNUMBER: 1978
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H27NO5
+INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+119.08569   1788706.0
+131.08598   559926.0
+143.08594   1443391.0
+145.06535   755443.0
+145.10147   3741174.0
+147.08087   660014.0
+155.08603   1939864.0
+157.10155   488130.0
+160.11253   518572.0
+169.10155   615151.0
+173.06003   2045691.0
+173.09608   1047769.0
+182.10933   614118.0
+183.11732   922964.0
+188.10699   1101991.0
+192.09375   469162.0
+197.13313   1231311.0
+207.11739   667038.0
+216.10236   45921764.0
+225.12729   615992.0
+244.13345   5845476.0
+253.12317   483222.0
+270.14972   5260680.0
+302.17508   467268.0
+
+SCANNUMBER: 2785
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C42H69NO10
+INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
+INCHI: 
+SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04928    288081.0
+97.06488    2777411.0
+98.09655    8992013.0
+99.04415    801171.0
+99.08067    1598443.0
+111.04435   203657.0
+115.0755    975367.0
+124.11241   446241.0
+125.05997   894301.0
+127.07556   507677.0
+142.12299   18851726.0
+157.08623   430463.0
+157.10155   1058798.0
+160.13321   524113.0
+171.11707   230127.0
+199.11194   246050.0
+203.10715   581698.0
+217.12222   236328.0
+
+SCANNUMBER: 1646
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H24N4F6
+INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+97.07668    1102254.0
+102.04713   162761.0
+109.07671   152336.0
+111.09241   210434.0
+112.08799   1438576.0
+112.1001    1334338.0
+113.10799   1043525.0
+126.10352   2018271.0
+127.11132   687935.0
+128.1188    2868988.0
+151.03604   3123530.0
+153.11414   318101.0
+159.04243   1900688.0
+163.12367   266550.0
+169.04726   264978.0
+171.04259   9972201.0
+178.04718   949330.0
+183.04219   978938.0
+196.0376    218268.0
+198.05374   693364.0
+209.05803   231723.0
+213.06461   1076938.0
+214.04874   274804.0
+218.05339   138241.0
+223.04858   173264.0
+225.06474   1428863.0
+238.05968   4320120.0
+239.08025   155000.0
+247.08057   319312.0
+253.14586   318558.0
+255.08643   272181.0
+267.08603   1563035.0
+270.13541   250539.0
+281.12677   392614.0
+295.14307   440522.0
+298.08517   500719.0
+298.15424   170519.0
+299.09323   317366.0
+307.14276   192450.0
+323.14941   13337730.0
+328.07541   186287.0
+334.15344   701456.0
+348.08228   404641.0
+353.0658    262110.0
+366.07346   193709.0
+368.08932   5815862.0
+495.20059   2433116.0
+
+SCANNUMBER: 742
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+122.06016   1917070.0
+136.07611   928093.0
+137.08363   8823033.0
+152.10725   186336.0
+
+SCANNUMBER: 1198
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+122.06016   2666029.0
+136.07611   1253139.0
+137.08363   12201258.0
+152.10725   242082.0
+
+SCANNUMBER: 687
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+102.05516   5038638.0
+
+SCANNUMBER: 1108
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+102.05516   2507023.0
+
+SCANNUMBER: 711
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+107.04935   1981.0
+111.04435   82262.0
+118.04142   1927.0
+120.04462   150907.0
+121.03984   67610.0
+122.06016   5909.0
+122.75254   1678.0
+150.98424   1930.0
+165.1024    143887.0
+173.50876   2616.0
+200.05632   2056.0
+208.52768   2170.0
+
+SCANNUMBER: 1161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.03365    27201.0
+107.04935   4024.0
+111.04435   131558.0
+115.05429   3711.0
+117.06996   5571.0
+118.04177   4476.0
+120.04462   274740.0
+121.03984   113412.0
+122.06016   7843.0
+124.07605   4049.0
+135.04427   4178.0
+145.06488   3067.0
+164.95049   3848.0
+165.1024    263802.0
+
+SCANNUMBER: 1328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O2
+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+136.07611   26036728.0
+150.092     1572118.0
+151.09932   54847764.0
+166.12282   1541928.0
+
+SCANNUMBER: 3999
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H21N2OCl
+INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+94.06543    635265.0
+106.06545   446416.0
+125.01307   512150.0
+125.01532   37442116.0
+
+SCANNUMBER: 2271
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+154.04993   1002798.0
+182.08162   6480130.0
+
+SCANNUMBER: 2458
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+168.06587   7038054.0
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/harmonized_msp_peakcomments_out.msp	Thu May 25 09:06:58 2023 +0000
@@ -0,0 +1,6548 @@
+SCANNUMBER: 1161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI: 
+SMILES: COP(=O)(N=C(O)C)SC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+93.11512    1241.0
+95.10279    1118.0
+101.31465   1152.0
+102.90688   1322.0
+103.98039   1201.0
+112.01607   12289.0
+112.99994   38027.0
+115.00399   1634.0
+124.98121   922.0
+128.97701   9208.0
+132.57193   1350.0
+135.84808   1428.0
+142.99275   16419.0
+147.94205   1750.0
+173.5094    2353.0
+
+SCANNUMBER: 2257
+IONMODE: positive
+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"
+
+SCANNUMBER: 1516
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+112.07591   9070987.0   "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
+127.01563   3230337.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+193.02605   7897744.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+238.08437   2973124.0   "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
+
+SCANNUMBER: 1865
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=S)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+124.98233   183861.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+142.99275   722053.0    "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+156.95422   80792.0     "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
+170.97      1426256.0   "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
+197.98123   240915.0    "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
+198.96501   5415933.0   "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
+230.00722   497851.0    "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
+
+SCANNUMBER: 3852
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22NO4Cl
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.01571   886745.0    "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99484   4138370.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+155.0705    425164.0    "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
+165.05519   15513399.0  "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
+165.06543   350695.0
+195.08057   386226.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+215.0262    490061.0    "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07544   702025.0    "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
+227.02576   230514.0    "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04225   216308.0    "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
+235.07555   241142.0    "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
+238.09914   1323577.0   "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
+242.04929   2449236.0
+243.02142   891584.0    "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
+257.03726   578874.0    "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
+258.04443   3232295.0
+266.0943    358273.0    "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
+270.04492   608851.0
+273.06772   3866006.0   "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
+286.03912   483547.0
+301.06311   4060551.0   "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
+
+SCANNUMBER: 1009
+IONMODE: positive
+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
+109.98272   71172.0     "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
+112.01607   2867923.0
+127.99321   75837.0     "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
+
+SCANNUMBER: 1924
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H13O6P
+INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+127.01563   1960973.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+193.02605   1150190.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+225.05209   101872.0    "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
+
+SCANNUMBER: 1246
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO4PS
+INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=O)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+124.98233   194375.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+127.01563   4696021.0   "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+128.97701   47970.0     "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
+142.99275   4310988.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+
+SCANNUMBER: 5447
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H20O6P2S3
+INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.00596   124192.0    "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
+127.01563   590561.0    "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+139.02167   79978.0     "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05467   105470.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.95975   428071.0    "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
+142.99275   7482486.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+154.99849   619650.0    "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
+157.00861   365474.0    "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
+171.02641   502869.0    "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
+172.03448   151150.0
+183.02695   176056.0    "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
+184.03453   206568.0
+187.02121   240339.0    "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
+199.02151   245544.0    "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
+200.02902   385101.0
+201.03729   198527.0    "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
+211.03268   88063.0     "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
+215.01689   538632.0    "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
+217.03214   259530.0    "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
+218.98798   87371.0     "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
+219.02972   94609.0     "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
+230.99336   108101.0    "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
+232.03233   244260.0
+233.00958   88058.0     "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
+247.02538   224924.0    "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
+248.03291   127038.0
+261.98486   132283.0
+262.99268   185876.0    "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
+264.00052   186556.0
+278.98856   208891.0    "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
+293.00336   81563.0     "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
+293.99384   84250.0
+294.96494   87413.0     "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
+296.99844   481380.0    "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
+298.0065    151600.0
+311.01453   119733.0    "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
+313.01282   181581.0    "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
+327.99893   299098.0
+341.00787   2218540.0   "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
+342.01566   293721.0
+356.03104   227870.0
+357.03922   75786.0     "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
+387.9765    125383.0
+
+SCANNUMBER: 1625
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H8O4Cl3P
+INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
+INCHI: 
+SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+97.00512    72293.0     "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
+112.99994   32292.0     "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+127.01563   3150219.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
+
+SCANNUMBER: 2002
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H18NO4PS2
+INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
+INCHI: 
+SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+146.06366   10321336.0  "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
+288.04907   1456244.0   "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
+
+SCANNUMBER: 1209
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964   11931.0
+148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
+166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
+208.9567    12192.0
+223.06381   99297.0
+223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+
+SCANNUMBER: 4766
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H30N2O5S
+INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+102.00096   69259.0     "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
+109.02874   31641.0     "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
+111.08049   29319.0     "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+112.07591   44046.0     "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
+115.05431   43630.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.07085   30236.0     "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
+125.00558   53990.0     "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+133.0649    58728.0     "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
+137.05998   23811.0     "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
+143.04921   51685.0     "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+144.05734   107852.0
+149.04198   61180.0     "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
+153.0369    175741.0    "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
+158.11797   70456.0     "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+161.06012   99721.0     "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676    971826.0    "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
+167.01654   45521.0     "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05246   131346.0    "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
+171.0114    23364.0     "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709   172641.0    "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+195.04765   2265269.0   "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+SCANNUMBER: 1209
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
+INCHI: 
+SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964   11931.0
+148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
+166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
+208.9567    12192.0
+223.06381   99297.0
+223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+
+SCANNUMBER: 4928
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26N2O5S
+INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+90.03748    426298.0    "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
+91.05442    232061.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04954    175219.0    "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+97.01102    504855.0    "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
+105.0702    848188.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936   404555.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
+107.08593   329012.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+109.02874   370826.0    "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
+109.0651    289619.0    "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
+111.0808    200502.0    "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+115.05464   651489.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06246   367386.0    "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.07032   300497.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07793   135317.0
+121.06524   216247.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.03665   593314.0    "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
+123.04434   862460.0    "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
+125.00596   4842440.0   "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+131.04935   572523.0    "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
+133.0649    1461373.0   "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
+134.01871   277355.0
+134.07285   254631.0    "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
+135.08093   991426.0    "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
+137.05998   186090.0    "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
+139.02167   356706.0    "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05775   475631.0    "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
+143.04967   427124.0    "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
+144.05734   1163702.0
+145.0649    273080.0    "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
+146.07314   822073.0    "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.04451   460929.0    "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
+147.08089   234097.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+149.00584   154496.0    "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
+149.04247   1446405.0   "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
+149.06004   3536863.0   "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
+153.00082   192002.0    "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
+153.0374    1282857.0   "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
+161.06012   1492726.0   "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676    9461931.0   "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07562   216378.0    "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
+164.08348   6924294.0   "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
+165.09103   228313.0    "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
+167.01654   354658.0    "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05304   10929155.0  "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
+171.0114    128914.0    "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709   3978125.0   "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+180.02414   213051.0
+195.04765   11849349.0  "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+SCANNUMBER: 3333
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N3OS
+INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+109.01102   367319.0    "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+123.01394   375280.0
+124.02193   2568680.0   "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
+132.06825   123566.0
+150.02492   9399192.0
+163.03316   152108.0    "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
+165.04836   9598566.0   "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
+
+SCANNUMBER: 1984
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16N4OS
+INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+89.01719    2030070.0   "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
+101.04233   435137.0    "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
+116.0279    20609154.0  "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
+141.04826   319289.0    "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
+142.04346   1851694.0   "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
+156.05936   1133851.0   "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
+157.06721   6762498.0
+172.09081   12592908.0  "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
+
+SCANNUMBER: 2185
+IONMODE: positive
+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"
+94.0652     188105.0
+95.04929    172328.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.0123    2547264.0   "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
+105.04477   127605.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464   76344.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+127.99126   615346.0    "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
+
+SCANNUMBER: 2307
+IONMODE: positive
+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"
+105.04477   32913.0
+107.04936   243964.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
+120.08101   4266.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+134.0966    5759.0      "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+147.93529   2678.0
+
+SCANNUMBER: 2724
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+122.07284   96691.0     "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
+169.06853   4882474.0   "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
+226.08951   145633.0    "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
+
+SCANNUMBER: 1753
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO3
+INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.04929    737907.0    "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+105.03379   225770.0    "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
+105.04506   153330.0
+111.04436   105844.0    "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
+119.04944   164758.0    "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
+119.0857    227890.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.04434   10121862.0  "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
+137.05997   448261.0    "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
+147.08089   104307.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+
+SCANNUMBER: 4866
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N2O2Cl
+INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+98.99973    58512.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+106.06546   243512.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+118.06519   562204.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.07315   45536.0     "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
+120.081     78773.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+126.99488   83528.0     "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
+128.06239   310868.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.01042   87060.0     "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
+139.00583   288886.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.0649    99810.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033   24021.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+147.06796   35662.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+149.01559   36207.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+152.00261   21619.0
+154.06534   101982.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065   198243.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07309   108829.0    "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+163.03091   1196885.0   "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+163.08679   138657.0    "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
+164.09476   19883.0
+168.05711   61850.0
+173.50755   33783.0
+175.03131   42262.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+182.05989   34322.0     "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
+183.06813   160230.0    "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
+190.04181   279261.0    "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
+191.02574   49125.0     "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+211.06313   28451.0     "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
+218.03699   1977628.0   "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
+219.04449   20961.0     "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
+233.15379   75598.0
+246.03224   40845.0     "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
+249.18484   96150.0
+
+SCANNUMBER: 2586
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13N2OCl
+INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.04929    125786.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461    17062.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+98.99973    31149.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+104.04956   355337.0    "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04477   72262.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.05748   49060.0     "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
+113.01541   282031.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+125.01533   380427.0    "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
+132.04463   44913.0     "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+133.05254   86668.0     "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
+140.02612   1662428.0   "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
+153.02165   91587.0     "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+168.02145   83345.0     "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
+
+SCANNUMBER: 2273
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H22N2O
+INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=NC1CCCCCCC1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+111.11694   18709.0     "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
+147.92079   14411.0
+147.93768   15209.0
+
+SCANNUMBER: 3582
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H21NO4
+INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+180.06563   117586.0    "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
+180.10194   441784.0    "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
+198.0762    507187.0    "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
+208.09682   172166.0    "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
+226.10776   6612320.0   "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
+268.15411   115526.0    "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
+
+SCANNUMBER: 5619
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9N2O2ClF2
+INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+158.04167   9035608.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
+311.03952   2283440.0   "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
+
+SCANNUMBER: 3192
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2OCl2
+INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.00295   82231.0     "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+132.96072   233186.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+151.03258   25890.0
+152.99777   66942.0
+159.97182   940217.0    "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+172.96721   73012.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+187.96654   38425.0     "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+
+SCANNUMBER: 1320
+IONMODE: positive
+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"
+123.04434   805609.0    "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
+162.05486   264649.0    "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
+167.07042   1519113.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
+208.95668   21966.0
+224.12801   18664.0
+
+SCANNUMBER: 1667
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+167.07042   2075283.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
+224.092     50305.0     "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
+224.12801   22894.0
+
+SCANNUMBER: 2735
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
+INCHI: 
+SMILES: CCC(c1ccccc1OC(=NC)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+151.1118    339052.0    "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
+152.07103   1283617.0   "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
+208.13309   261671.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
+208.15242   67196.0
+
+SCANNUMBER: 7794
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H11N2O3ClF6
+INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+141.01498   8731300.0   "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
+141.02489   125031.0
+158.04167   5469943.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
+306.03055   226666.0    "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
+326.76685   460767.0
+328.76389   301405.0
+407.68225   401379.0
+409.68002   103253.0
+
+SCANNUMBER: 1879
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N2OF3
+INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+140.03056   412576.0    "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
+141.02579   30382.0     "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
+145.02599   1001995.0   "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+148.03093   43335.0
+160.03375   16242.0
+160.037     1435798.0   "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
+163.0365    19807.0     "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
+168.02554   576288.0    "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
+173.03194   272722.0    "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+173.50755   34131.0
+178.04784   113811.0    "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
+188.03226   109696.0    "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
+192.06305   82452.0     "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
+
+SCANNUMBER: 3521
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10N3OCl
+INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+94.06544    222850.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+111.05567   15214406.0  "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
+129.02182   20609304.0  "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
+137.03458   1954463.0
+155.00107   2962225.0   "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
+
+SCANNUMBER: 1109
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO4
+INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+163.07562   1270756.0   "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+181.08611   3459316.0   "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
+207.06541   67306.0     "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
+208.95668   38515.0
+220.09669   446913.0    "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
+238.10802   398788.0    "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
+
+SCANNUMBER: 7519
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O7ClF3
+INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI: 
+SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+127.04175   99545.0     "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
+128.06201   117126.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+132.04463   290691.0    "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
+134.0237    264912.0    "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+137.0152    94534.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+142.06526   75186.0     "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+149.01559   214826.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.0106    1405054.0   "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+155.06065   232073.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+160.05058   254333.0    "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
+162.01057   1521152.0   "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
+163.01862   86648.0     "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
+163.03091   132653.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+164.02652   208730.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
+165.03412   90438.0     "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
+167.0258    357529.0    "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
+168.02145   1690027.0   "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
+174.99464   101678.0    "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
+177.01054   92638.0     "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
+177.03394   231314.0    "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
+179.02611   358184.0    "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
+180.02089   413839.0    "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
+182.03682   119810.0    "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
+189.02151   643960.0    "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+190.00526   1446936.0   "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
+190.04744   486518.0    "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
+194.03688   93119.0     "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
+195.02061   551503.0    "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
+203.01863   7362278.0   "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
+204.00897   308332.0    "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
+207.02065   269934.0    "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
+208.01628   221573.0    "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
+215.04312   81774.0     "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
+217.01668   489943.0    "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
+218.04218   536326.0    "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
+219.03232   457473.0    "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
+223.01553   87858.0     "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
+
+SCANNUMBER: 3798
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+117.10262   213026.0    "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
+119.0857    8088768.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+144.06569   976637.0    "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
+158.11795   349762.0    "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+161.09248   110448.0    "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
+186.11298   1809182.0   "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
+203.13902   3619220.0   "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
+321.21719   658523.0    "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
+
+SCANNUMBER: 2221
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O
+INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+92.04957    254047.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     33128.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+93.07003    116103.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519    63492.0
+95.04929    164116.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439   51947.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.0621    43995.0     "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.04477   78368.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.06991   101627.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
+106.06517   86652.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.08415   19657.0
+107.08563   575392.0    "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
+108.08108   26529.0     "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651    34575.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05431   109513.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06998   312366.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519   123299.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
+119.0606    36796.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+119.07315   606574.0    "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
+120.04464   242145.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+132.08089   72884.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+134.0966    1730390.0   "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
+137.09615   58215.0     "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
+147.0919    129941.0    "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
+162.09142   42617.0     "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
+165.10242   74899.0     "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
+
+SCANNUMBER: 3991
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2O2Cl2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.00295   934482.0    "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+126.01085   53171.0     "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.0187    34132.0     "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+132.96072   2098030.0   "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96875   42332.0
+142.00574   58394.0     "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
+153.02165   907640.0    "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+154.02942   31975.0
+159.97182   1453641.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.97951   1564652.0   "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
+165.02161   76894.0     "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
+167.0009    34764.0     "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
+173.98759   32777.0     "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
+181.0168    457538.0    "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
+182.02429   570846.0
+216.99352   182540.0    "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
+
+SCANNUMBER: 2948
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Br
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.04183    2389714.0   "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04957    214805.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     47461.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+110.06014   105724.0    "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+119.0606    1438162.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829   52547.0
+131.06062   84354.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+142.94916   1281698.0   "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+147.05553   745419.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
+148.06332   717928.0
+169.95995   3654354.0   "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
+170.96819   2866842.0
+183.97557   70285.0     "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
+226.98169   352678.0    "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
+
+SCANNUMBER: 2345
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Cl
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.04183    266487.0    "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.0498     149734.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     65470.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+98.99973    5081895.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.00744   171810.0
+119.0606    1725493.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829   76212.0
+126.01085   4292995.0   "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01831   4179362.0   "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+131.06062   91755.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+140.02657   95768.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+141.02174   52283.0     "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
+147.05553   873918.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
+148.06332   1071865.0
+183.03224   448058.0    "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
+
+SCANNUMBER: 6056
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+116.07085   7870537.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
+256.09756   3714539.0   "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
+302.13986   4154405.0   "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
+
+SCANNUMBER: 1173
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H12N2O
+INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+92.04957    465012.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     10288.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.0478     10698.0
+95.04929    620773.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+104.96333   7099.0
+105.04477   391134.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464   89335.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+
+SCANNUMBER: 2001
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+137.09615   1255669.0   "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
+152.07103   658146.0    "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
+194.11743   393850.0    "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
+
+SCANNUMBER: 8910
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18N3O4Cl
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+163.06332   1950324.0   "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
+164.07108   4818863.0   "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
+194.08186   23217608.0  "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
+296.05423   282175.0
+296.05969   5986147.0   "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
+324.05402   1024635.0   "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
+356.07611   701579.0
+356.08151   2958382.0   "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
+357.08807   317478.0
+388.10776   6476718.0   "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
+
+SCANNUMBER: 3358
+IONMODE: positive
+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"
+93.0575     170423.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06544    14211722.0  "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04929    2073643.0   "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134    599721.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04506   1075144.0   "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464   1602718.0   "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+137.07117   1760320.0   "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+
+SCANNUMBER: 3451
+IONMODE: positive
+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"
+93.0575     48287.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06519    3308508.0
+95.04929    491391.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134    147324.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04477   331107.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464   414038.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+137.07117   494688.0    "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+
+SCANNUMBER: 6489
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16NOClS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+98.99973    585236.0    "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+125.01533   28327212.0  "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+
+SCANNUMBER: 5946
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H10N2O3ClF3
+INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+129.01042   138249.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+138.011     140957.0    "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+138.99484   9851099.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.00452   474854.0
+156.02116   3353307.0   "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
+178.04784   200379.0    "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
+
+SCANNUMBER: 3629
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(OC(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.0575     2806.0      "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.04929    8647.0      "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461    67785.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+97.02845    206258.0
+105.0335    4841.0
+105.04477   6538.0
+106.02882   185730.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+109.02843   2611.0      "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
+117.0574    2236.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+124.03935   187312.0    "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
+134.0237    14609.0     "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+152.0343    3135.0
+
+SCANNUMBER: 1562
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+111.04436   1112660.0   "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
+153.09126   254920.0    "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+168.06589   785437.0    "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
+199.97662   26875.0
+210.11256   38244.0     "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
+
+SCANNUMBER: 4942
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2OCl2
+INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+114.09161   31817.0     "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
+123.99487   30163.0     "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"
+125.00258   66386.0     "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+127.01831   315476.0    "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+132.96072   198326.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+152.99777   149347.0
+159.97182   1502459.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+161.98734   127589.0    "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
+172.9666    45053.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+173.50816   20256.0
+187.96652   106090.0    "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+
+SCANNUMBER: 1410
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+94.05271    17085.0
+109.07641   1234692.0   "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+123.0557    18419.0     "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
+124.06345   155955.0
+137.07117   726268.0    "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
+138.0789    659866.0
+139.08681   37108.0     "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
+150.10287   446134.0    "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08211   433568.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
+166.09756   38582.0     "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577   250650.0
+168.11327   14402.0     "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
+180.11363   53047.0     "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
+182.12914   1046026.0   "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
+195.16029   68565.0     "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
+
+SCANNUMBER: 3089
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+151.1118    3833728.0   "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
+208.13309   173991.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
+
+SCANNUMBER: 2984
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H17N5S
+INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.03273    2410460.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05421    57071.0
+96.05572    4102907.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746   125646.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619   527391.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+113.08218   433234.0    "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279    3479269.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761   1659836.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+140.09331   43027.0     "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
+144.05919   1428619.0   "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04967   1355067.0   "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+184.06534   61690.0     "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
+186.08095   4152044.0   "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
+228.12772   94575.0     "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
+
+SCANNUMBER: 7002
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O5
+INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+129.04543   475852.0    "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
+130.0406    263606.0    "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
+133.05293   386291.0    "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
+134.06076   1413032.0   "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
+141.04556   164042.0    "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
+143.06114   793237.0    "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
+145.02927   438571.0    "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
+145.0527    469026.0    "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
+155.06116   174099.0    "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
+156.04523   1265874.0   "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
+169.04019   657911.0    "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
+170.04799   171763.0
+171.03239   360415.0
+171.05582   571918.0    "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
+172.03992   1796369.0   "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
+173.04782   282353.0
+177.05542   349400.0    "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
+182.04868   292236.0
+182.0724    305597.0    "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+183.05617   4029271.0   "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
+199.05089   723420.0    "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
+200.03506   1025293.0   "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
+201.04263   1807636.0
+201.06636   510108.0    "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
+210.04311   1974682.0
+210.0668    342264.0    "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
+211.05078   355209.0    "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
+216.06657   1168439.0   "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
+246.07988   182890.0
+272.0834    1282380.0   "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
+273.06769   795436.0    "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
+273.0907    1168355.0   "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
+274.07443   221912.0
+275.08304   260482.0    "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
+287.08322   453884.0    "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
+288.06744   172169.0    "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
+300.07855   1244681.0   "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
+301.08551   3241347.0   "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
+312.07855   219216.0    "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
+315.10245   205186.0    "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
+316.10916   292099.0    "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
+328.07382   3766201.0   "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
+329.08087   15964814.0  "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
+344.10461   2718360.0   "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
+372.10004   167044.0    "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
+
+SCANNUMBER: 7850
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+105.0702    367839.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.06546   647312.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+120.081     385637.0    "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.08883   11501126.0  "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
+122.09673   517871.0    "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
+133.08878   546024.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+148.11217   23207426.0  "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+
+SCANNUMBER: 6328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12N2OCl2
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+111.99506   131288.0    "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
+112.03961   562594.0
+114.01087   183518.0    "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
+130.00558   256565.0    "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
+139.99011   1220289.0   "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
+152.06248   66998.0
+216.08105   60699.0     "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+227.07349   93814.0
+228.08148   96430.0     "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
+229.08876   93365.0
+230.03716   77307.0     "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
+238.04195   58994.0     "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
+242.08464   181011.0
+243.09259   680474.0    "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
+244.09969   317520.0
+253.07672   424600.0    "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
+254.08458   657164.0
+264.05807   118437.0    "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
+270.07944   187992.0
+271.08762   5868577.0   "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
+272.09424   5476461.0
+279.0686    68522.0     "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
+289.05276   1245064.0   "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
+305.04871   107573.0    "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
+306.05643   72921.0
+307.06335   2958245.0   "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+
+SCANNUMBER: 2756
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2O3
+INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
+INCHI: 
+SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+100.07591   86451.0     "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+118.08654   1614784.0   "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
+120.04464   757563.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+126.01047   99599.0
+138.05496   54640.0     "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
+144.06567   88684.0     "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
+164.0705    45687.0     "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
+192.0659    2143350.0   "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
+237.07993   102575.0
+237.09068   314588.0
+237.12401   187935.0    "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
+
+SCANNUMBER: 6914
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H14N3O3Cl2F3
+INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
+INCHI: 
+SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+92.03108    108928.0    "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
+140.99028   93612.0     "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
+168.00159   290200.0    "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
+168.98535   256214.0    "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
+169.00954   280404.0    "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
+169.99326   139258.0    "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
+176.0387    59605.0     "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
+176.96758   2472383.0   "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
+183.0123    267100.0    "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
+183.99632   81664.0     "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
+186.01216   91455.0     "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
+194.98845   136592.0    "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
+195.99637   326492.0    "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
+197.00471   52605.0     "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
+201.9623    154634.0    "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
+203.97847   447264.0    "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
+204.96245   1832179.0   "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
+206.02895   92544.0     "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
+207.03662   171674.0    "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
+209.02803   384802.0    "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
+209.99982   113563.0    "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
+211.00719   472507.0    "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
+212.01517   66934.0     "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
+213.00288   312895.0    "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
+214.01096   51013.0     "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
+215.02534   55407.0     "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
+220.9915    95557.0     "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
+221.97609   58129.0     "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
+222.00006   181469.0    "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
+223.00748   74723.0     "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
+223.9912    1241221.0   "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
+226.03568   99992.0     "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
+227.98999   56867.0     "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
+228.9734    154659.0    "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
+228.99759   849754.0    "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
+229.9576    291454.0    "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
+230.96507   364210.0    "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
+231.97353   309882.0    "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
+232.98094   634253.0    "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
+233.00957   190835.0    "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
+233.99303   64478.0     "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
+236.01566   50291.0     "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
+239.00291   79639.0     "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
+240.99757   4112806.0   "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
+242.00581   1279056.0   "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
+246.98367   100821.0    "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
+248.98016   83634.0     "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
+248.9865    48588.0     "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
+249.9944    112801.0    "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
+251.02658   84213.0     "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
+252.03403   720952.0    "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
+256.96869   464576.0    "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
+257.95212   120792.0    "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
+258.96021   600062.0    "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
+261.00433   486923.0    "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
+268.00449   56951.0     "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
+268.99277   70677.0     "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
+270.00082   107703.0    "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
+270.98462   439596.0    "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
+274.97897   367619.0    "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
+276.97476   4577284.0   "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
+280.02945   127558.0    "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
+282.0246    396042.0    "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
+284.96323   117220.0    "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
+288.01102   1894072.0   "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
+290.03122   319337.0    "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
+298.97946   85527.0     "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
+302.03137   2921622.0   "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
+303.0383    181158.0    "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
+316.00662   372285.0    "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
+318.00153   484008.0    "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
+320.04153   58056.0     "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
+338.00775   410316.0    "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
+345.99677   2618042.0   "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
+
+SCANNUMBER: 5260
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14N5O2BrCl2
+INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+450.93774   4907420.0   "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
+463.96796   71876.0     "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
+481.97949   1501231.0   "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
+
+SCANNUMBER: 9818
+IONMODE: positive
+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"
+102.03414   382179.0    "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
+120.04463   495630.0
+130.04021   2783936.0   "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
+138.01057   2494447.0   "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+
+SCANNUMBER: 5584
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3
+INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05441    2917894.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0498     1832571.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+92.06236    327913.0    "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
+93.0575     7935048.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06544    551055.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04928    1106686.0
+104.04984   578815.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04505   751939.0    "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
+106.06546   3348979.0   "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
+107.07314   366893.0    "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
+108.06842   996581.0
+108.08108   5293585.0   "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
+109.0761    435067.0    "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+110.06014   373109.0
+115.0543    340655.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497    1136768.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574    936588.0    "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
+118.05279   3491518.0   "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
+118.06519   1243941.0   "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
+119.06059   3591314.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
+123.09197   364628.0    "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
+124.07606   563904.0
+130.06528   192669.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062   1377516.0   "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
+132.06825   1932161.0
+133.07642   3211678.0   "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
+134.06033   753709.0
+142.06525   584454.0    "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068   1778669.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307   279220.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+144.05594   191195.0    "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
+144.08099   2104332.0   "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.07616   882365.0    "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
+149.07127   251299.0
+156.06825   169085.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+157.0762    329957.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
+158.0838    181590.0    "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
+159.09198   963940.0    "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
+165.06998   303199.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.06058   287846.0    "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
+167.07332   1087973.0
+168.06824   523675.0    "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
+168.08109   896186.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.07619   575896.0    "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
+170.0843    204211.0
+171.09184   238779.0    "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
+181.07629   410526.0    "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
+182.08427   540213.0    "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
+182.09682   243307.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944   619682.0
+183.09206   583441.0    "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
+184.08746   1461784.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+185.10789   904319.0    "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
+191.07323   180652.0
+193.07642   1237200.0   "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
+194.08405   2240403.0
+196.08698   270421.0    "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
+197.09528   430359.0
+198.10313   664506.0    "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
+199.11044   212040.0
+207.0918    1191559.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.10004   666594.0
+209.10754   1644491.0   "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
+210.10275   4134248.0   "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
+211.11086   699261.0
+224.1181    912227.0    "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
+226.13422   16374867.0  "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
+
+SCANNUMBER: 614
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+108.05576   364390.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
+110.0462    49797.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
+125.08251   178192.0    "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
+127.07288   24861.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
+139.07271   33973.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
+150.0777    7345.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
+151.07292   35146.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
+167.10403   54669.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+
+SCANNUMBER: 946
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+100.08693   5287.0
+108.05576   223896.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
+110.0462    30873.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
+112.06189   4105.0      "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
+125.08213   95867.0     "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
+127.07288   11228.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
+139.07271   22781.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
+150.0777    3986.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
+151.07292   16833.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
+155.01868   3272.0
+167.10403   33800.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+
+SCANNUMBER: 7508
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H22N2O3
+INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05465    1177860.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05786    587003.0
+106.06546   63219.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+116.0497    4287725.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574    207058.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553   62777.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.06523   72575.0     "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+121.08883   992075.0    "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
+122.09238   613096.0
+134.06033   559976.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
+135.08092   79495.0     "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
+148.07639   58182.0     "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
+148.11266   1671042.0   "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
+149.10986   53924.0
+149.11572   1649040.0
+178.0778    129475.0    "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+180.08119   207313.0    "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+193.10162   104706.0    "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.09711   110382.0    "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
+195.10469   223024.0    "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
+221.09647   105352.0    "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
+222.09152   46935.0     "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
+222.10396   66419.0
+223.09956   719508.0
+
+SCANNUMBER: 11226
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H22N2O
+INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+103.05439   73599.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04984   64148.0     "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
+105.0702    917430.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
+117.06997   181158.0    "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.0857    712865.0    "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+121.10135   76811.0     "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
+130.02905   143777.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
+131.08598   2116571.0   "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+133.10155   485868.0    "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
+145.10149   85536.0     "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+146.10915   4833104.0   "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
+147.05551   4215618.0   "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
+161.13255   3701806.0   "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
+
+SCANNUMBER: 5614
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17NO2Cl2
+INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+97.10134    4001007.0   "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+142.00574   470488.0    "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
+143.0134    1124724.0   "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
+177.98218   162637.0    "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
+302.0708    49250.0     "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
+
+SCANNUMBER: 10879
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H27N3O4
+INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05465    106024.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.0498     87696.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+93.05774    260654.0    "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+94.04169    108699.0    "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953    62385.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+95.06073    350683.0    "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
+96.06861    923552.0    "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
+104.04984   232471.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+106.06546   218843.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.02439   77423.0     "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
+107.04966   430579.0    "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
+109.04004   148437.0    "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
+110.0716    266167.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.05566   267693.0    "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
+112.06348   143921.0
+113.07121   165810.0    "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
+117.05774   475621.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553   207059.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.0638    98676.0
+121.07632   211577.0    "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
+122.07175   1015735.0   "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
+123.05569   588803.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
+124.05084   136544.0    "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
+129.05762   234973.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+130.06567   646047.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.06102   64470.0     "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
+131.07352   162979.0    "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504   124496.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
+132.06866   204911.0
+135.04469   1656891.0   "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
+136.05099   82782.0     "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
+137.05911   95506.0
+138.06671   5569473.0   "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
+139.0507    103856.0    "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
+141.05769   86459.0     "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.05298   63910.0
+142.0657    196862.0    "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
+143.06068   233150.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+143.07355   214610.0    "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
+144.0448    925002.0    "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
+144.06847   64229.0     "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
+144.08099   258802.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0527    116335.0    "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
+145.06537   86828.0     "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+145.07661   796518.0    "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
+146.06033   143788.0    "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
+146.08401   227348.0    "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
+155.04976   327910.0    "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
+155.06065   279544.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06877   75745.0     "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.05295   67758.0
+157.0614    631707.0    "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
+157.0762    440265.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+158.06033   63862.0     "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
+158.08434   1135306.0   "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
+159.06828   1092296.0   "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
+159.09198   191557.0    "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
+160.07613   68662.0     "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
+169.07677   248853.0    "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
+170.06049   475510.0    "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
+170.0843    65958.0
+171.05582   124587.0    "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
+171.09184   186652.0    "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
+172.07626   63322.0     "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
+172.08717   90299.0     "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
+173.07166   613565.0    "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
+174.07939   186701.0    "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
+174.10281   124566.0    "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
+183.0555    60224.0     "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
+185.0714    282332.0    "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
+186.05576   83272.0     "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
+186.10275   837404.0    "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
+187.08711   307005.0    "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
+187.11115   179545.0
+188.08208   68182.0     "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
+188.09454   56664.0     "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
+189.10245   172485.0    "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
+197.0715    161124.0    "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
+198.07919   265419.0
+199.07426   148687.0
+199.08707   368116.0    "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
+200.08215   638373.0    "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
+201.10309   239504.0    "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
+202.09793   790032.0    "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
+214.09836   4878472.0   "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
+215.10576   1548726.0
+230.09335   285190.0    "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
+231.10078   772223.0
+366.14682   271014.0    "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
+
+SCANNUMBER: 1609
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6N3OF3
+INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+101.01998   130358.0    "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+126.03515   270418.0    "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+128.0309    1130827.0   "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
+129.03873   894240.0
+134.04785   187862.0
+135.03584   106359.0    "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
+136.04333   85854.0
+140.03102   72212.0     "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
+144.02579   576288.0    "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
+146.02148   1739781.0   "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
+147.02966   723489.0
+148.03722   5717933.0   "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
+153.04604   178370.0    "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
+155.04199   750642.0    "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
+156.02586   62411.0     "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
+164.03217   431199.0    "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
+174.01654   1374723.0   "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
+175.0481    152887.0    "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
+176.0318    1685318.0   "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
+183.0369    1014810.0   "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
+203.04269   761411.0    "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
+
+SCANNUMBER: 7721
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H16N4O5ClF
+INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.0339     81235.0     "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04953    126363.0    "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+104.04984   132927.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.04505   96553.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+106.02911   119639.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+111.04436   132213.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.05279   109270.0    "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.03689   143696.0    "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
+120.04464   501451.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+122.04026   150489.0    "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
+129.01041   330269.0    "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
+129.04503   292390.0    "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.02905   326516.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
+130.04021   649052.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+132.04463   118853.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
+134.04034   93930.0     "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
+138.011     2207225.0   "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
+138.99483   184424.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00627   992155.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+144.03229   102927.0    "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
+145.04005   956703.0    "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
+150.03526   1178492.0   "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
+151.00616   106379.0    "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
+154.04019   85122.0     "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
+157.04028   88434.0     "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
+159.036     96008.0     "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
+160.02722   141264.0    "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
+160.04352   103289.0
+161.03488   323066.0    "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
+162.03548   140596.0    "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
+162.04268   203634.0    "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
+162.0554    114359.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
+163.00633   194952.0    "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
+163.05046   168483.0    "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
+164.03441   768408.0    "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
+168.00159   464518.0    "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
+170.03549   190735.0    "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
+175.03069   390492.0    "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
+176.0387    156295.0    "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
+178.02998   1064297.0   "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
+179.00104   397625.0    "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
+183.99632   171687.0    "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
+188.03847   7591765.0   "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
+188.05785   92062.0
+189.04591   91704.0     "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
+190.04181   129380.0
+191.02574   180590.0    "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+202.04166   121581.0    "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
+205.04123   347646.0    "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
+205.06093   241613.0    "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
+214.00674   231209.0    "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
+214.0412    97985.0     "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
+216.05721   78878.0     "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
+218.03612   98376.0     "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
+223.00748   102872.0    "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
+223.9912    115573.0    "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
+225.05933   90781.0     "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
+228.04449   112509.0    "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
+229.02827   136264.0    "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
+230.03622   724472.0    "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
+240.04454   142077.0    "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
+241.05283   128789.0    "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
+244.05261   88750.0     "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
+246.0312    274116.0    "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
+251.06181   83031.0     "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
+252.06947   77596.0     "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
+255.03178   103007.0    "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
+257.04721   91609.0     "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
+266.01273   226670.0    "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
+274.06223   117152.0    "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
+277.06509   115503.0    "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
+278.07285   221625.0    "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
+279.05734   137186.0    "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
+280.06467   243149.0    "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
+304.0531    127719.0    "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
+306.0679    3047910.0   "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
+313.04251   87383.0     "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
+315.03339   303129.0    "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
+318.06851   266951.0    "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
+331.0636    304000.0    "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
+340.02972   444209.0    "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
+342.04449   118004.0    "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
+367.03973   216560.0    "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
+383.03424   104628.0    "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
+
+SCANNUMBER: 3979
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H16NO2F3
+INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+121.03985   3392917.0
+130.02905   2402830.0   "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
+145.02599   877135.0    "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+166.06538   168609.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+173.02094   3306207.0   "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
+194.0601    203214.0    "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
+214.06641   383897.0    "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
+222.05511   217155.0    "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
+242.05533   161728.0
+242.06139   15929322.0  "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
+262.06796   878870.0    "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
+
+SCANNUMBER: 3970
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+
+SCANNUMBER: 2732
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14N2OCl2
+INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
+INCHI: 
+SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+109.0761    370634.0    "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
+122.99966   169161.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+129.07021   173674.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+137.01562   175055.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.02319   151710.0
+141.0703    676682.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.01559   103927.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344   201572.0
+158.97626   8128112.0   "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03893   173925.0
+172.99223   1736974.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+175.03131   122074.0    "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.0387    901695.0
+186.97179   139839.0    "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
+200.98682   142186.0    "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
+255.00883   411510.0    "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
+
+SCANNUMBER: 2109
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N5O2Cl
+INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+105.04505   49039.0     "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
+106.06546   54345.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.06065   64812.0     "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
+113.00283   42520.0     "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
+119.04804   44604.0
+119.06059   69901.0     "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
+120.05593   48869.0     "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
+126.01085   269914.0    "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01869   53555.0     "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
+128.02625   263416.0    "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
+131.06062   65155.0     "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
+132.05562   39478.0     "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
+133.06364   158210.0
+133.076     126641.0    "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
+134.07159   138270.0    "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
+141.02173   133666.0    "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
+146.05891   66316.0
+146.0717    317182.0    "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
+147.06651   418911.0    "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
+148.08702   165957.0    "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
+158.07153   211685.0    "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
+159.06667   39062.0     "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
+159.07906   265140.0
+166.01717   43422.0     "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
+167.03738   137027.0    "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
+173.08266   507123.0    "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
+174.09048   481291.0
+175.09782   2784924.0   "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
+180.03256   49532.0     "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
+181.02791   160573.0    "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
+191.09306   100802.0    "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
+194.04849   73037.0     "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
+208.05171   91411.0
+209.05724   1316587.0
+209.05885   3531093.0   "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
+
+SCANNUMBER: 7168
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22NO4Cl
+INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
+INCHI: 
+SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+328.11053   16472820.0  "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
+356.10495   7175862.0   "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
+412.04471   215694.0
+412.13226   2828841.0   "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
+
+SCANNUMBER: 7089
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3
+INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+90.03403    2492239.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04182    279822.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+91.05441    689902.0    "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
+92.0498     1156467.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     1581720.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.04169    907699.0
+94.06544    4247548.0   "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04928    7648441.0
+96.04461    836099.0
+104.04984   9863130.0   "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04505   4799141.0   "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
+105.05748   280682.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.05285   481449.0
+106.06546   21345988.0  "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
+107.06065   1636304.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
+107.07314   792818.0    "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
+115.05464   3041902.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497    1214108.0   "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
+117.0574    623912.0    "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.05279   352181.0    "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
+118.06553   2089902.0   "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.06059   6016274.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
+121.07632   4716914.0   "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
+122.06017   546355.0
+124.07606   570495.0
+128.04958   351035.0    "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06239   268794.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.04503   342815.0    "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
+129.05762   223642.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+129.07021   809903.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.04021   505143.0    "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
+130.05293   226615.0
+130.06528   631733.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062   6745162.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
+132.06825   1922003.0
+139.05466   759207.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.08679   888214.0
+140.0497    2660486.0   "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769   432867.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525   4535240.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068   6551342.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307   827696.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+146.06033   239932.0
+146.0717    582762.0    "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
+147.07945   1981982.0
+149.07127   472905.0
+152.06248   907036.0
+153.06992   747588.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.06532   634466.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065   477098.0    "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
+156.06825   343240.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+156.08081   938982.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+157.0762    689823.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
+157.08888   215289.0
+158.08434   241364.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
+159.09198   967686.0    "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
+160.07613   1334605.0
+165.05745   274138.0
+166.06538   1659086.0   "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.06058   783829.0    "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
+167.07332   1978108.0
+168.06824   5290008.0   "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
+168.08109   220063.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.06438   286507.0
+169.07619   592750.0    "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
+170.0968    225887.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+178.06569   490619.0    "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
+179.06082   272597.0    "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+179.07304   1573880.0
+180.08119   4503916.0   "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+181.07629   4276790.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+181.08871   558180.0
+182.08427   8178091.0   "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
+182.09682   299282.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944   1118528.0
+183.09206   3652070.0   "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
+184.08746   3084619.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+184.09952   366883.0    "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
+185.0714    378043.0
+190.06572   671329.0    "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
+191.06046   256444.0    "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
+191.07323   287427.0
+192.06876   5238670.0
+193.07642   340761.0    "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
+194.0717    335171.0    "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
+194.08405   455850.0
+195.09225   1664615.0   "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
+196.0995    1003846.0
+197.09528   319437.0
+197.10789   734438.0    "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
+205.07669   7605397.0   "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
+206.08452   12079029.0
+207.0798    627312.0
+207.0918    5892684.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.08714   6327165.0   "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
+208.09923   895713.0
+209.09537   7619410.0
+221.09558   532629.0
+222.10307   5281894.0   "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
+223.11121   2054946.0
+224.119     13923746.0  "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
+
+SCANNUMBER: 1471
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N4O3
+INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCC1COCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+100.0872    147065.0    "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
+101.09495   14292.0
+112.08705   103076.0    "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
+113.09509   522233.0
+114.10273   536607.0    "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
+127.11057   50518.0
+128.11842   69200.0     "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
+129.08989   1106553.0
+129.12611   128089.0
+157.12112   345152.0
+173.11627   46987.0
+203.11415   399504.0    "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
+
+SCANNUMBER: 8648
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H16N4O2F6
+INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+92.0498     159120.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     96261.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+110.06045   137716.0    "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
+116.0497    2188022.0   "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
+128.04958   82526.0     "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
+159.04192   72170.0     "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
+171.04201   111513.0    "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
+174.05289   67561.0     "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
+176.03242   127986.0    "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
+177.04025   145377.0    "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
+178.04784   4081576.0   "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
+190.065     44917.0     "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
+191.07323   105042.0    "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
+204.02695   55744.0     "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
+218.08452   1276107.0
+219.09236   53088.0     "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
+220.05638   42611.0     "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
+221.05324   329863.0    "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
+233.05731   59799.0     "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
+238.06659   64784.0     "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
+240.06252   447032.0    "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
+245.07082   222043.0    "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
+247.06392   273902.0    "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
+247.06705   1414469.0   "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
+260.0687    348712.0    "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
+267.07318   2569566.0   "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
+273.06406   84541.0     "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
+273.07617   78440.0     "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
+286.07156   143270.0
+287.07932   2154516.0   "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
+288.0871    575359.0
+330.08609   207585.0    "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
+
+SCANNUMBER: 3592
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H21NO4
+INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+105.06991   446715.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+117.0574    85397.0     "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.06519   181419.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.0857    203031.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081     86040.0     "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.08883   168662.0    "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
+130.06528   459915.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.0731    294735.0    "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08089   1629425.0   "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878   1053467.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+134.09659   2186175.0   "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+144.08099   390383.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.08881   2412390.0   "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
+146.09682   729220.0    "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.10434   123350.0
+148.11217   2255058.0   "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+150.09151   223495.0    "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
+158.0966    105904.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+160.11201   8036024.0   "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+162.12798   1800051.0   "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+164.10716   139534.0    "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
+192.13879   614235.0    "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
+220.13348   136200.0    "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
+
+SCANNUMBER: 4181
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N4Cl
+INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+98.99973    29039.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+115.05431   84807.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06212   93918.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01308   47666.0
+125.01533   2894088.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+128.04958   45144.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+130.06528   66651.0     "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+137.01562   42490.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+149.01559   47429.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.0106    90969.0     "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
+151.03107   531808.0    "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+153.06992   32172.0     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+164.02652   222253.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
+166.04185   38601.0     "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
+168.09337   31175.0
+175.03131   41390.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+178.04208   93247.0     "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
+
+SCANNUMBER: 3029
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+132.08089   139055.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878   111093.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+160.07613   49235.0     "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
+192.10234   94587.0     "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
+219.11325   4470994.0   "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
+279.13367   216370.0    "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
+
+SCANNUMBER: 7968
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H16N3O2Cl3
+INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+308.00125   53942956.0  "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
+376.03964   3704219.0   "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1248785.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    2045746.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974    2776563.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    223643.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
+128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761   783556.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    3992152.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974    3296917.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    143123.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+113.0825    152844.0    "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
+125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
+127.09787   169642.0    "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
+128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112    167032.0
+138.07761   953215.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
+168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 1328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N5O
+INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+105.04506   15166273.0  "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+
+SCANNUMBER: 3243
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15NO2
+INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+95.04928    559755.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
+97.02871    2882447.0   "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
+97.06489    514552.0    "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
+105.04477   279492.0
+107.04936   2653095.0   "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+115.03907   949155.0
+125.05998   14590636.0  "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+
+SCANNUMBER: 3684
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13N3
+INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+92.0498     1006183.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     798806.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.04928    864623.0
+105.04505   538940.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.06065   6806452.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
+115.05464   651194.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497    189558.0    "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574    297627.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.05279   470418.0    "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
+118.06519   941436.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.06059   1862863.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
+125.07124   2658422.0
+129.07021   373721.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.06062   510426.0    "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
+132.08089   163131.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+139.05466   180641.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.0497    332716.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769   348146.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525   1271766.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068   2584610.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307   643411.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+154.06532   150404.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065   150810.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06825   358067.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+156.08081   843618.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+158.08434   235445.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
+158.0966    250403.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+159.09198   1057014.0   "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
+166.06538   692025.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.07332   885398.0
+168.06824   6869380.0   "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
+173.10771   334158.0    "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
+173.50755   193551.0
+181.07629   2021052.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+182.08163   471666.0
+182.08427   7602030.0   "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
+183.09206   8147444.0   "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
+184.08679   232595.0    "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+185.09505   609372.0
+198.10313   499158.0    "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
+199.11044   154902.0
+200.11862   13352280.0  "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
+
+SCANNUMBER: 10159
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19NO3
+INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
+INCHI: 
+SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.04953    2794273.0   "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+96.04461    57722984.0  "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
+105.04505   1487815.0
+105.0702    2138528.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05464   2166874.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04944   13154060.0  "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+128.06239   2789226.0   "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021   18069414.0  "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+133.06531   2250340.0   "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07285   5007071.0   "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
+141.07028   4802710.0   "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+153.07043   578116.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+155.06065   601649.0
+157.06509   3489445.0   "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+170.07298   834102.0
+181.06517   682957.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+185.05991   13867037.0  "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
+186.06801   602621.0
+194.07315   653455.0    "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
+199.07576   804230.0    "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
+
+SCANNUMBER: 5448
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO2
+INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+107.04936   268915.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
+108.0449    232011.0    "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
+109.0651    1528311.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
+111.04436   177960.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+119.04979   16405699.0  "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+119.0592    353581.0
+136.03949   166339.0    "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
+
+SCANNUMBER: 3190
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+102.09142   415934.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
+126.12786   286929.0    "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+144.13857   10367585.0  "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+SCANNUMBER: 8797
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05441    694638.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.0702    2926113.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08593   482744.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+117.02172   17275010.0  "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
+117.06997   1213127.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.0857    4335492.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+130.02946   271510.0    "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
+131.08559   179894.0    "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.09351   4494128.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+145.05318   15327344.0  "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
+145.10149   224176.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11679   8812113.0   "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+171.03239   1499108.0   "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
+188.05853   456215.0    "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
+200.05861   396435.0    "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
+334.16821   933979.0    "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643   4195590.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
+128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1795800.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
+114.06643   5615716.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
+125.0461    170765.0    "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
+127.09787   169642.0    "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
+128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112    167032.0
+138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755   208846.0    "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
+168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 4753
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16N3O2Cl
+INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
+INCHI: 
+SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.03366    110759.0    "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+94.04145    226678.0    "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04928    293143.0    "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+98.99973    2161492.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.03109   47635.0     "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
+105.04505   158971.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.04936   77343.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+109.0651    56624.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.03504   91263.0     "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
+110.99978   78358.0     "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
+111.04436   239293.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+113.0154    1133437.0   "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+119.04944   129126.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059   60561.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.05734   170448.0    "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.03985   123630.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+125.01533   88037.0     "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.99488   4331208.0   "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
+127.03099   234800.0    "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
+129.01041   2984985.0   "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
+133.10155   53571.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+137.01562   52817.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.00583   1903109.0   "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.0105    4051184.0   "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
+146.07265   75724.0     "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+147.08089   154110.0    "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+155.02592   1609516.0   "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
+159.02092   270169.0    "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
+161.09631   105167.0    "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+173.50877   58953.0
+175.07544   124355.0    "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
+190.09877   46793.0     "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
+197.073     124633.0    "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
+
+SCANNUMBER: 8085
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19N2O4F3
+INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05465    552137.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.07049   281496.0    "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
+116.05004   3644672.0   "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
+117.05774   1059431.0   "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
+118.06553   996646.0    "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
+119.04944   261371.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+130.06567   752094.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.07352   3968814.0   "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504   549533.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
+132.08128   1313192.0   "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
+134.06033   476020.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
+145.02644   9201794.0   "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+146.06033   1786913.0   "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
+147.06844   435652.0    "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
+161.0475    625467.0
+163.03706   449951.0    "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
+173.03255   3885334.0   "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+186.05302   16153518.0  "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
+206.08214   362046.0    "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
+
+SCANNUMBER: 7511
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16Cl3NO2
+INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+158.97681   2350836.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.99211   84080.0     "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
+176.98717   132424.0    "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
+186.97179   7551578.0   "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
+186.98138   1310863.0
+203.99802   105210.0    "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
+
+SCANNUMBER: 10658
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H8NOCl2F
+INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+123.00003   519051.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+123.03591   2234640.0
+133.05254   505534.0    "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
+150.01109   1173838.0   "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
+162.01112   4388227.0   "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
+168.02145   1536952.0   "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
+178.01723   957090.0
+183.97221   586345.0    "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
+184.97952   1042789.0   "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
+196.98022   34758736.0  "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
+209.06372   991608.0
+210.0717    743797.0    "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
+212.97452   543051.0
+213.98238   16892596.0  "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
+217.02182   350576.0    "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
+219.02536   368183.0    "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
+225.03487   908834.0
+237.05934   2476225.0
+238.06659   390133.0    "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
+244.03317   3467599.0   "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
+245.04095   5069296.0
+253.02917   653474.0
+254.03786   417640.0    "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
+272.02798   14312807.0  "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
+280.00934   1380984.0   "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
+287.99789   1053238.0   "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
+308.00415   16622164.0  "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
+
+SCANNUMBER: 10564
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
+INCHI: 
+SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+94.04169    8976.0      "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953    15733.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+96.05724    5644.0      "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
+103.05439   9409.0      "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505   12948.0
+105.0702    18947.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936   14407.0     "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+108.05726   28276.0     "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
+109.0651    27746.0     "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
+115.05464   7748.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.04178   6690.0      "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
+119.04944   11358.0     "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
+119.0857    16350.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06523   31422.0     "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
+122.03665   11422.0     "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
+123.04434   5563.0      "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
+124.05232   66924.0     "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
+125.05998   10770.0     "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
+128.06239   12472.0     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021   21798.0     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.04935   9618.0      "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05725   6374.0      "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
+133.02864   9569.0      "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
+133.06488   59218.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.04427   48791.0     "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
+135.08092   12734.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.05228   31669.0     "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
+137.05997   22461.0     "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
+139.07579   190263.0    "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
+141.07028   6275.0      "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
+142.07797   14608.0
+143.08594   13615.0     "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
+144.05733   5067.0
+145.0649    8486.0      "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
+147.04451   61525.0     "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
+147.08089   94625.0     "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
+148.0522    39063.0     "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
+149.02341   19610.0     "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
+149.06003   21143.0     "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
+150.06783   16274.0     "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
+151.03905   10391.0     "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
+151.07541   203001.0    "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
+152.04688   7942.0      "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
+152.06248   13044.0
+153.05467   9160.0      "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
+155.0705    50109.0     "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
+155.08604   5247.0      "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.06509   11481.0     "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
+157.10156   7250.0      "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+159.0446    58047.0     "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
+160.05222   12860.0     "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
+161.02338   80194.0     "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
+161.0601    108267.0    "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
+161.09631   10911.0     "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
+162.0676    99660.0     "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
+163.03929   24087.0     "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
+163.07561   12092.0     "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
+164.04738   8000.0      "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
+165.05518   11042.0     "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
+165.06599   31937.0
+165.09103   67666.0     "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
+167.03391   16070.0     "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
+167.07042   68033.0     "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
+167.08607   14650.0
+169.06497   20549.0     "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
+170.07298   47466.0
+171.0444    8000.0      "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
+171.08104   35499.0     "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
+173.06004   17137.0     "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
+174.06767   6932.0      "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
+175.03938   17059.0     "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
+175.07544   21766.0     "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
+176.04684   21189.0     "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
+177.05479   232262.0    "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
+178.05867   5911.0
+178.0625    25475.0     "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
+179.07047   162479.0    "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
+181.04948   12121.0     "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
+183.08076   4979.0      "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+185.05991   48654.0     "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
+185.09641   26209.0     "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+187.03905   10827.0     "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
+188.04747   5292.0
+189.05499   13091.0     "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
+189.09126   53174.0     "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
+191.07039   460509.0    "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
+192.07661   134602.0
+192.07805   420800.0
+193.04977   5384.0      "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
+193.0865    52606.0     "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
+195.08057   343831.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+197.05963   10859.0     "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
+198.06796   244073.0    "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
+199.07576   11375.0     "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
+201.09085   5454.0      "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
+203.07065   271508.0    "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
+205.0499    11121.0     "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
+211.07547   11767.0     "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
+213.05545   8031.0      "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
+213.09134   496635.0    "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
+219.06538   18652.0     "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
+220.07301   15899.0
+223.07542   20667.0     "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
+226.06303   9493.0      "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
+229.08595   8069.0      "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
+241.08595   34858.0     "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
+309.07611   9652.0      "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
+319.09708   7916.0      "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
+321.11215   19786.0     "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
+331.09756   10399.0     "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
+333.11328   6140.0      "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
+334.08463   6723.0
+335.12769   6532.0      "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
+337.1073    11225.0     "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
+347.091     7782.0      "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
+349.10764   9303.0      "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
+377.13797   5836.0      "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
+
+SCANNUMBER: 2214
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 2376
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
+114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
+127.09787   169642.0    "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
+128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112    167032.0
+138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
+168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+SCANNUMBER: 3100
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+102.09142   137060.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
+126.12786   85740.0     "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+144.13857   3215019.0   "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+SCANNUMBER: 6504
+IONMODE: positive
+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"
+91.05441    657143.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04928    118440.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.00319    401311.0
+104.02592   176500.0    "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
+105.04505   89136.0     "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+106.99528   418903.0    "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
+108.00302   780675.0
+109.0107    470651.0    "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+111.02646   108320.0    "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
+121.01091   958564.0    "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+122.01855   285730.0
+134.99037   663158.0    "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
+135.99904   120240.0
+136.00926   5947453.0
+139.97499   2000969.0
+152.98305   216362.0    "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+167.97003   464522.0
+210.99977   327401.0    "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
+
+SCANNUMBER: 3267
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.07003    108137.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.06072    255743.0    "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+95.08585    244503.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.04461    1438629.0   "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+96.08099    127976.0    "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
+97.03999    368735.0    "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+98.06032    1406789.0   "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+107.07314   137145.0    "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
+108.01175   7604676.0   "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"
+109.0761    227922.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06014   169356.0    "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
+110.0716    162792.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+110.09671   354193.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
+120.081     147452.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
+122.07138   411681.0    "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
+122.09673   123475.0    "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
+123.05569   195728.0    "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
+123.09197   115035.0    "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
+124.06344   181991.0
+136.0872    149699.0    "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
+137.05867   120788.0
+137.09485   160672.0
+138.06628   1098460.0   "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
+138.09154   233604.0    "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
+138.10286   398553.0    "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
+139.07446   1057776.0
+139.12334   148466.0    "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
+140.10709   5071826.0   "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+148.08701   244501.0    "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+150.10286   2737236.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+151.07442   131788.0
+151.11079   210989.0
+151.12326   149447.0    "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
+152.08211   600122.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
+164.08234   442472.0    "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
+165.08989   1444691.0
+165.10242   2298446.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
+166.09755   10809536.0  "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577   1006139.0
+179.12965   335810.0    "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
+180.11362   538952.0    "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
+180.14995   435438.0    "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
+182.12912   1149384.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
+191.11787   124435.0    "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
+192.14951   246681.0    "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
+193.13402   1395706.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
+194.12903   1925937.0   "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
+208.14435   1874942.0   "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
+209.17653   127377.0    "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
+210.15997   6891096.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
+224.17574   413548.0    "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
+237.20732   1204267.0   "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
+262.08615   349666.0
+272.10626   143082.0    "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
+
+SCANNUMBER: 5627
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.04928    722739.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.03746   765607.0    "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
+102.99629   1020337.0   "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
+106.06516   49438552.0  "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+145.04333   786651.0    "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
+208.05412   1036458.0   "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
+
+SCANNUMBER: 2650
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+89.00569    35962.0     "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
+92.0498     113299.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575     2928372.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06519    52720.0
+95.04928    67153.0     "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
+99.02643    59993.0     "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
+104.04956   151593.0    "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
+105.04476   45581.0
+115.02152   31967.0     "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
+120.04463   57401.0     "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+124.02155   960327.0    "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
+128.04956   63924.0     "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
+132.04463   580531.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+138.03711   35055.0     "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
+143.01614   2499380.0   "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
+146.06033   163428.0    "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
+148.02174   69210.0     "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
+162.03714   126130.0    "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
+165.02444   140508.0
+166.03207   97516.0     "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
+
+SCANNUMBER: 4128
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05441    49957.0     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04956    6055.0
+93.0575     11783.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07003    33788.0     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519    21009.0
+95.04928    65958.0     "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
+95.0856     11343.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461    77264.0     "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
+98.06032    83926.0     "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+103.05439   27407.0     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505   6981.0
+105.07019   30263.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06516   86354.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936   34964.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08563   8621.0      "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446    28107.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
+108.08108   167346.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651    32723.0     "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
+110.06014   31720.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.09671   12453.0     "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
+111.04435   12775.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
+111.06791   6651.0
+114.05498   7671.0      "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
+114.0916    11353.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
+115.0543    6778.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05739   8001.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+117.06997   20495.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519   20951.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944   18911.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059   9053.0
+119.0857    23128.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.04463   7579.0      "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
+120.081     8457.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06487   56724.0     "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016   65198.0     "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
+122.09673   13384.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+123.04433   7289.0      "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
+124.03934   5264.0      "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
+124.07605   20748.0     "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
+127.02138   23658.0     "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
+128.06201   5671.0      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021   5839.0      "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.0731    6698.0      "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+131.08559   5362.0      "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.08089   18560.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488   10377.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.10155   8105.0      "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033   147188.0    "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659   13221.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08049   8346.0      "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.03949   70010.0     "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
+136.07568   371565.0    "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234   9112.0      "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997   23108.0     "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
+138.05496   9422.0      "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
+138.09154   20890.0     "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+144.08099   5145.0      "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0649    6292.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033   26112.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09634   7672.0      "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04402   77322.0     "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
+147.08089   12959.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759    20412.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.04733   5916.0
+149.06003   102646.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.05499   6525.0      "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
+150.09151   15556.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+150.12804   6161.0      "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
+152.07053   18217.0     "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
+158.04488   6800.0
+160.07613   16467.0     "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+160.11201   5212.0      "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+161.0601    8950.0      "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
+161.09631   9597.0      "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.0554    6952.0      "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
+162.0914    19731.0     "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
+163.06274   15231.0     "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
+164.07106   350022.0    "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
+164.10716   16374.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664   512799.0    "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
+166.12283   13211.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418   26398.0     "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
+173.50754   5344.0
+178.08673   16500.0     "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
+178.12309   12987.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+180.08443   5978.0      "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
+180.10194   6844.0      "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
+190.1227    6425.0      "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233   16067.0     "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787   6696.0      "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
+212.11047   16431.0     "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542   8682.0      "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+
+SCANNUMBER: 7016
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05464    171745.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.05774    38046.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07027    136004.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06543    101832.0    "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
+95.04953    227900.0    "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
+95.08585    40869.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461    221541.0    "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
+98.06032    529705.0    "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+103.05467   131256.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.07019   127685.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06545   53082.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936   136788.0    "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08593   34588.0     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446    65341.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
+108.08108   867554.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651    107578.0    "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
+110.06044   125419.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+111.04435   54097.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
+111.06822   33474.0
+114.0916    70953.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
+117.07031   92684.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06553   57896.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944   77592.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.0857    101869.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081     44118.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06523   314215.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016   283363.0    "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
+122.09673   58647.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+124.07605   110151.0    "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
+127.02138   108658.0    "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
+133.10155   43604.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033   82368.0     "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659   80374.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08092   42793.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.07613   1946515.0   "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234   44348.0     "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997   112159.0    "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
+138.05539   37327.0     "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
+138.09154   107538.0    "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+146.06033   140672.0    "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09682   35123.0     "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04449   448482.0    "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
+147.06795   32058.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+147.08089   54066.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759    90038.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.06003   660024.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.09151   33706.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+152.07103   119001.0    "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
+161.0601    46725.0     "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
+161.09631   40686.0     "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.09196   88271.0     "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
+163.06331   31458.0     "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
+164.07106   2144695.0   "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
+164.10716   97593.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664   3133889.0   "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
+166.12283   98337.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418   133413.0    "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
+177.07883   31343.0     "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
+178.12309   80524.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+179.09425   38320.0     "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
+180.10194   39682.0     "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
+190.1227    42958.0     "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233   115116.0    "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787   45529.0     "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
+208.13387   37258.0     "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
+212.11047   103531.0    "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542   87328.0     "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+
+SCANNUMBER: 1358
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H8N5O2ClS
+INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+131.96729   1556136.0   "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
+146.97801   24619.0     "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
+168.04659   701063.0
+169.05435   2394222.0   "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
+172.98125   33776.0
+174.9729    46060.0     "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
+203.01552   30320.0     "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
+204.02304   121736.0
+206.01546   199604.0    "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
+220.01871   34828.0
+250.01668   782407.0    "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
+
+SCANNUMBER: 4651
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H13N4O2ClS
+INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+216.03249   215458.0    "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
+217.0407    634975.0
+218.0482    106134.0    "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
+225.11369   156877.0    "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
+226.12143   91884.0
+233.06017   429313.0    "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
+251.07034   448093.0    "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
+251.10664   310661.0
+261.09036   1553497.0   "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
+279.10236   522333.0
+325.052     1817226.0   "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
+325.14325   121241.0
+325.23611   85648.0
+
+SCANNUMBER: 2873
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H9N4OCl2F3S
+INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+227.9595    466048.0    "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+240.95441   720208.0    "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+254.9706    13822754.0  "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+263.97287   158454.0    "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
+271.93167   238242.0    "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
+288.95517   162603.0    "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
+288.96835   478467.0    "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
+315.97946   548987.0
+323.93817   233169.0    "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
+350.94952   1933706.0   "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
+
+SCANNUMBER: 3176
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
+INCHI: 
+SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+149.09618   158152.0    "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
+161.0601    278315.0    "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
+162.0676    51729.0     "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07561   321436.0    "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+179.07047   102226.0    "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
+241.05281   803837.0    "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
+259.06424   3450423.0   "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
+277.07498   105295.0
+287.09497   1000737.0   "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
+
+SCANNUMBER: 4022
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+103.05439   9639649.0   "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04984   654872.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
+118.05279   339058.0    "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
+120.081     4707760.0   "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
+124.07605   564026.0    "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+133.06364   333596.0
+133.07642   2035568.0   "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
+134.07159   10042268.0  "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
+150.02492   4123380.0
+158.07153   1565433.0   "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
+161.07108   557286.0    "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
+165.04834   2679578.0   "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
+170.09679   350930.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+194.09637   1767185.0   "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.09152   465030.0    "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
+206.08372   504328.0
+207.06779   429040.0
+211.12321   535099.0    "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
+219.09235   850480.0    "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
+221.0947    1138537.0
+236.11884   5452674.0   "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
+237.04855   688489.0    "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
+
+SCANNUMBER: 3428
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4N4OCl2F6S
+INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+113.00444   3712.0
+113.98832   5133.0
+139.99144   7362.0      "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
+212.94781   4882.0      "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
+221.00912   225249.0    "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
+227.95949   26131.0     "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+228.96689   57334.0     "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
+229.97443   5477.0      "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
+238.95135   20431.0     "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
+239.95872   31698.0     "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
+240.95441   5173.0      "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+246.00426   38514.0     "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
+246.98785   4361.0      "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
+249.00337   20177.0     "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
+252.98164   49955.0     "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
+253.96179   34002.0     "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
+254.96948   369569.0    "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+255.97771   5120.0      "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
+256.92007   8581.0      "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
+257.96988   6310.0      "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
+258.00436   15884.0     "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
+262.96518   141114.0    "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
+263.94986   4319.0      "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
+264.95398   10810.0     "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
+265.00839   13074.0     "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
+266.97012   5374.0      "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
+270.00439   13928.0     "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
+270.92358   71148.0     "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
+277.9621    52537.0
+280.97632   110429.0    "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
+281.98138   13157.0     "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
+284.00772   9139.0
+285.01489   32296.0     "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
+287.96118   3855.0      "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
+289.97687   181252.0    "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
+305.97165   38958.0     "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
+314.97189   30271.0     "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
+315.97946   17897.0
+319.98468   18911.0
+332.98279   23894.0     "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
+341.94772   7327.0      "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
+350.94775   6206.0      "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
+367.95102   6446.0
+
+SCANNUMBER: 3663
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3O2F4S
+INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+152.0509    5487354.0   "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
+152.08713   528888.0    "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
+194.09782   19271964.0  "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
+364.07422   2107439.0   "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
+
+SCANNUMBER: 7986
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H21N2O2ClS
+INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
+INCHI: 
+SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+116.06212   1728574.0   "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+117.05739   141175.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+125.01533   77703.0     "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+132.08089   464129.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488   142255.0    "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.08878   1059309.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+140.04968   116606.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769   118308.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+143.06068   285902.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+151.03107   3098662.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+153.03435   252766.0    "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
+159.06828   444319.0    "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
+168.05769   6763262.0   "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
+176.02615   779438.0    "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
+194.03688   1165217.0   "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
+210.01369   101590.0    "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
+228.02509   203533.0    "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
+
+SCANNUMBER: 6090
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14N2O2S
+INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.07003    396728.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04928    309109.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439   240325.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.05748   315163.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+118.06553   748880.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+120.081     20302168.0  "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+136.02161   2145909.0   "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
+148.0759    2833957.0   "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
+152.01669   272045.0    "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
+
+SCANNUMBER: 1880
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13NO7S
+INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+94.02896    22521.0     "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.01298    42541.0     "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
+104.01339   1414098.0   "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
+107.0131    68271.0     "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
+108.02079   22960.0     "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
+111.04435   27776.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
+119.01284   29585.0     "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
+122.02398   38301.0     "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
+136.03949   15704.0     "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
+154.97983   175640.0    "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
+166.0137    179306.0    "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
+170.00336   47194.0     "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
+182.0032    34021.0     "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
+214.06305   78325.0     "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
+216.00862   81842.0     "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
+227.99644   875193.0    "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
+260.02258   25724.0     "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
+275.03772   37760.0     "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
+293.04776   19676.0     "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
+294.05606   18376.0
+
+SCANNUMBER: 2365
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H21N5OS
+INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+103.03277   469421.0    "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
+108.05575   1098439.0   "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
+116.0279    2387399.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+125.0825    7238442.0   "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
+150.07768   1073510.0   "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
+152.09319   544524.0    "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
+156.03424   386143.0    "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
+156.05936   523005.0    "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
+158.04967   579874.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+170.04977   30639952.0  "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
+198.08067   12326767.0  "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
+212.09639   2176296.0   "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
+230.10741   452827.0    "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
+240.1284    1276547.0   "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
+
+SCANNUMBER: 1932
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14N4OS
+INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+87.00137    169483.0    "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
+88.00926    84542.0
+89.01718    426359.0    "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
+95.06072    92527.0     "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+96.04461    50118.0     "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+97.06514    96987.0     "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
+98.05901    20223.0
+99.09205    39234.0     "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
+104.02791   100681.0    "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
+108.06841   101836.0
+109.07641   56085.0     "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06014   53533.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.08431   26239.0
+114.03733   55997.0     "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
+114.99636   118244.0    "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
+115.0202    36933.0
+116.01549   91102.0
+117.01186   22228.0     "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
+123.05569   75674.0     "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
+123.07951   19671.0
+124.06344   40346.0
+124.08718   18832.0     "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
+125.07124   54613.0     "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
+125.0825    115086.0    "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
+126.10277   28501.0     "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
+129.03598   19818.0
+130.03105   252134.0
+131.0276    22354.0
+131.03888   1631897.0   "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
+139.03265   27241.0     "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
+139.09824   52072.0     "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
+140.04034   101100.0
+141.03566   33429.0
+141.04825   19469.0     "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
+143.06389   91872.0     "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
+144.03552   36694.0
+145.05458   227341.0    "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
+147.91982   56049.0
+147.93188   52360.0
+147.93575   42677.0
+147.94106   55028.0
+153.07755   94895.0     "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.04378   27710.0     "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
+155.05132   25496.0
+155.06427   49916.0     "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
+156.05936   708006.0    "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
+157.04344   120558.0    "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
+157.05453   30768.0     "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
+168.02261   18988.0     "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
+170.07477   29338.0     "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
+171.05882   968992.0    "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
+171.07022   30976.0     "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
+171.08282   34546.0
+172.07808   172693.0
+173.50877   74710.0
+182.03879   33707.0     "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
+183.04619   29308.0
+184.05394   333698.0    "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
+186.08231   47791.0
+187.10153   1851092.0   "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
+215.09644   112225.0    "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
+
+SCANNUMBER: 2407
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05572    6069758.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    444450.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+113.0825    1093208.0   "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761   4951850.0   "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+173.50693   425480.0
+186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
+200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
+
+SCANNUMBER: 8415
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25N2OClS
+INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+309.0834    39061400.0  "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
+365.14478   6893662.0   "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
+
+SCANNUMBER: 1608
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H15N5S
+INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+96.05597    10435853.0  "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746   159989.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+113.0825    349517.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279    6039216.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+124.08718   4340512.0   "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
+138.07761   424357.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+144.05917   2698291.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04967   123923.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+166.10905   576911.0    "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
+186.08095   411980.0    "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
+214.11266   506708.0    "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
+
+SCANNUMBER: 2110
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10N4O3Cl2F2S
+INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+109.9793    24541.0     "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+111.99506   13105.0     "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+127.99009   18850.0     "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
+136.99023   73690.0     "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
+139.00583   127950.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.95616   142592.0    "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
+146.00066   61013.0     "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
+146.96414   17631.0     "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
+149.04001   58665.0     "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
+155.00107   516575.0    "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
+157.95639   179021.0    "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
+163.96677   638082.0    "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
+172.96719   294246.0    "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
+173.50693   15383.0
+173.95125   25670.0     "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+173.97466   222766.0    "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
+175.96661   26415.0     "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
+178.01723   464585.0    "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
+180.03255   13838.0     "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
+182.01176   108423.0    "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
+186.98276   774653.0    "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
+190.97755   43534.0     "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
+198.94617   336099.0    "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
+200.96233   30494.0     "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
+212.00275   22753.0     "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
+213.9933    128858.0    "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
+218.9523    26640.0     "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
+221.02235   12118.0     "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
+222.03113   12834.0     "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
+223.03876   132014.0    "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
+226.96516   14865.0     "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
+232.00861   308335.0    "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
+245.96388   122236.0    "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
+246.97118   31675.0     "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
+256.99966   41655.0     "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
+258.00772   138182.0    "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
+271.01935   68960.0     "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
+272.02798   110904.0
+273.035     1123625.0   "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
+274.04276   16257.0
+279.98544   298347.0    "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
+286.99054   64325.0     "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
+287.99789   19349.0     "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
+289.03033   15241.0     "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
+306.99692   72556.0     "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
+308.00412   68794.0
+336.99271   19232.0     "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
+
+SCANNUMBER: 2407
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05572    6069758.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716    444450.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825    1093208.0   "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761   4951850.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
+173.50693   425480.0
+186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
+200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
+
+SCANNUMBER: 1232
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7N3S
+INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+131.06062   3699935.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
+143.06068   408061.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
+158.07153   301732.0    "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
+170.07179   139529.0    "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
+175.03255   9873992.0   "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
+202.04396   3731232.0   "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
+
+SCANNUMBER: 1685
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H9N4ClS
+INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.04182    256154.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
+98.99973    1052050.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.0446    146293.0
+126.01085   11655971.0  "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
+144.02113   633179.0
+
+SCANNUMBER: 1108
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10N5O3ClS
+INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+174.9729    61417.0     "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
+180.04681   65222.0
+181.0547    129376.0    "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
+210.05699   499700.0
+211.06477   3262623.0   "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
+245.02655   33196.0     "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
+246.0343    359117.0
+248.02554   112237.0    "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
+292.02722   584625.0    "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
+
+SCANNUMBER: 2638
+IONMODE: positive
+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"
+109.01101   3220386.0   "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+119.06059   619856.0    "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+127.02138   192273.0
+129.04501   178061.0    "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
+130.04021   316945.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+136.02161   16492967.0  "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
+137.01691   212259.0    "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
+163.03258   14491751.0  "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
+190.04391   4390148.0   "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
+
+SCANNUMBER: 2801
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OCl2
+INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+138.99483   4713270.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581   348352.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657   87193.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+149.01559   101793.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
+156.06877   160067.0    "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.07619   145321.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+160.97346   447898.0
+161.97681   363570.0
+164.0265    120667.0    "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
+165.07053   109460.0    "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
+178.07843   118150.0    "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
+183.0555    74353.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
+184.06332   56066.0
+185.07138   63091.0     "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
+189.07033   2498508.0   "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+192.02161   92048.0     "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
+192.04518   47251.0     "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
+199.0313    150848.0    "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.03886   96007.0
+203.07297   92058.0
+204.08092   678200.0    "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487   253030.0    "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+205.08929   197254.0
+206.07339   64967.0     "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
+212.03918   81877.0
+216.08105   187436.0    "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+217.06558   157687.0    "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
+219.0323    135275.0    "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
+220.0406    48463.0
+223.03162   1274143.0   "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
+224.03886   340107.0
+225.04663   54849.0     "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
+231.0923    53552.0     "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
+232.07594   380360.0    "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+232.09967   52199.0
+232.99239   244669.0    "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
+233.08405   997290.0
+235.00783   124586.0    "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+238.04195   729158.0    "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
+240.05751   690775.0    "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
+241.04176   517674.0    "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
+241.06586   115853.0
+242.08463   143951.0
+243.09258   198185.0    "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
+250.04214   378960.0    "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
+251.0031    434485.0    "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+251.02657   76166.0     "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
+251.05006   585923.0
+252.03401   1565574.0   "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
+259.00827   2379846.0   "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
+259.08661   47950.0     "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
+266.03717   318342.0    "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
+267.04504   216878.0    "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
+267.06848   215642.0    "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
+268.05276   3869425.0   "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
+276.03445   91579.0     "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
+277.0527    143152.0    "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
+278.06161   515869.0
+279.06857   114232.0    "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
+
+SCANNUMBER: 3202
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N4Cl
+INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
+INCHI: 
+SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05441    1708709.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05439   763259.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+125.01532   31583906.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.062     614101.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021   1018109.0   "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.0309    716816.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+155.06064   335216.0    "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
+163.0309    736285.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+
+SCANNUMBER: 3422
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H8N5OCl2F
+INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+123.99523   983397.0    "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+126.03514   85852.0     "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+158.97679   294325.0    "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
+163.03033   1264696.0   "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
+181.04097   120423.0    "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
+195.05714   105799.0
+243.01224   134077.0    "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
+244.01985   783328.0    "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
+251.97818   94741.0     "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
+272.01474   3792436.0   "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
+278.98978   1325774.0   "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
+279.97287   100928.0    "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
+287.02576   171499.0
+306.98392   7738432.0   "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
+313.02911   148350.0    "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
+314.03632   96754.0
+324.99539   291864.0
+331.97888   91552.0     "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
+339.01056   449848.0
+349.00613   731296.0    "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
+349.98984   271485.0
+
+SCANNUMBER: 1408
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H13N3OF2
+INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+113.03991   603136.0    "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02199   197823.0
+123.02419   14667272.0  "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03517   2231147.0
+137.03973   187845.0    "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
+165.06996   216662.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+194.05283   196543.0    "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
+195.06081   577107.0    "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
+214.05884   311976.0
+215.0668    353163.0    "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
+
+SCANNUMBER: 1202
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H8N2O
+INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+103.05439   924742.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+118.05279   1356359.0   "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
+119.06059   1561269.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
+128.04956   416024.0    "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
+129.04501   934098.0    "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
+129.05762   1711080.0   "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
+130.06528   5627980.0   "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
+131.06062   2006719.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
+142.05298   1703655.0
+143.06068   769483.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
+155.06064   2222038.0   "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
+156.06877   35950644.0  "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
+157.07619   39653584.0  "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
+185.0714    6790632.0   "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
+
+SCANNUMBER: 1619
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.01532   6537308.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99483   329090.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581   166501.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+SCANNUMBER: 1786
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.01532   8553550.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99483   403028.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581   198856.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+SCANNUMBER: 2657
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H19N3OCl2
+INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.01532   529574.0    "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
+137.01562   496542.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626   45675696.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03891   599051.0
+172.9556    1689517.0   "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
+172.99223   1044544.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97104   486149.0    "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
+186.97108   498843.0    "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
+190.96622   746907.0
+199.00793   579087.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+SCANNUMBER: 4342
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N3O3Cl2
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+139.00626   338485.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+141.01048   334473.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+152.06247   924840.0
+153.07042   500230.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+181.06517   598188.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+187.03149   1315167.0   "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
+188.03915   3752594.0
+215.02702   454036.0    "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
+216.03418   363614.0    "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
+223.00838   2665156.0   "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
+251.0031    32513990.0  "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+264.98291   3756956.0   "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
+
+SCANNUMBER: 3119
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3OCl2
+INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+110.0716    52760.0     "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
+123.00002   65949.0     "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
+136.00755   116731.0
+137.01562   125799.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+141.07028   87788.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.08594   53581.0     "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.0649    52799.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+148.08749   54447.0     "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+150.02344   61653.0
+153.07042   57255.0     "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+154.07816   75541.0
+158.97679   4013011.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+162.0233    223821.0
+164.03891   43958.0
+165.01022   141964.0    "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+166.0183    79777.0     "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
+169.10155   324107.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.97658   348553.0    "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
+172.95621   929271.0    "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
+172.96719   160833.0    "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+172.99223   196389.0    "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
+175.0313    83110.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.03931   389366.0
+179.02609   125863.0    "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
+180.03384   98155.0     "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
+182.07175   55824.0     "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
+182.97643   126111.0    "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
+184.99236   46623.0     "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
+185.98766   43685.0     "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
+189.0215    81465.0     "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+189.04662   463062.0    "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
+190.02985   105876.0    "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
+191.02502   124599.0    "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
+193.04185   237565.0    "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
+196.99208   133380.0    "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
+203.03725   47288.0     "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
+203.06287   40626.0     "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
+204.07076   337511.0
+205.01678   42726.0     "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
+207.0574    131489.0    "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
+209.9998    62865.0
+216.03247   187324.0    "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
+217.0407    287524.0    "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
+224.01547   69804.0
+230.04839   54464.0     "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
+234.04297   67828.0     "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
+240.0096    86885.0     "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
+252.00932   126391.0    "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
+264.0097    43206.0     "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
+270.01987   48934.0     "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
+278.02554   102202.0    "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
+
+SCANNUMBER: 3124
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H13N3OClF
+INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+101.03878   454726.0    "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.01572   623551.0    "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+113.04023   604178.0    "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
+119.04978   1591248.0   "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+121.04307   362239.0
+121.04521   27069946.0  "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
+123.02455   5942544.0   "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03517   2030362.0
+129.04501   7068444.0   "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+138.99483   468356.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+141.01048   1219612.0   "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
+
+SCANNUMBER: 2581
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3O2Cl2
+INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+125.01532   599928.0    "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+137.01562   455760.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626   39434140.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03891   610435.0
+172.9556    1469728.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+172.99223   970218.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97166   597883.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+190.96622   527039.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+199.00793   567443.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+SCANNUMBER: 1043
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H19N3O
+INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.06072    869968.0    "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
+95.08585    891568.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.0446     781962.0    "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+97.03999    1008744.0   "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+98.06031    16588468.0  "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
+105.07019   215544.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.07314   1858556.0   "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
+109.0761    345145.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06044   242964.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.0716    341679.0    "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
+110.09671   170712.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
+111.07922   353713.0
+112.11221   261603.0    "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
+114.06642   269861.0    "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+120.081     391118.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
+122.07138   761007.0    "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
+122.08405   230087.0
+122.09672   693029.0    "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
+123.05569   456004.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
+124.06344   347297.0
+138.06627   3057256.0   "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
+139.07446   2046408.0
+140.10709   14705233.0  "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+150.10286   1256237.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08211   570565.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
+165.10242   2897067.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
+166.09755   407251.0    "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577   1091732.0
+182.12912   2661313.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
+193.13402   1554662.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
+210.15997   2414378.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
+
+SCANNUMBER: 2543
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17N3OCl2
+INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+123.00002   104704.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.0157    1580755.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+129.01041   156034.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+136.00755   162737.0
+139.00626   458884.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+146.97656   554008.0    "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
+149.01559   424582.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344   1003022.0
+153.01047   351412.0    "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+158.97679   7629371.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+170.97658   545468.0    "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
+172.99223   112377.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97166   740773.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+184.99236   690533.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+188.98734   151249.0    "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
+
+SCANNUMBER: 3476
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.08585    152078.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
+109.10148   351087.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
+115.05463   110112.0    "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06245   125067.0    "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+125.01532   7756546.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.06239   168573.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+130.078     83461.0
+139.03134   219182.0    "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+142.07797   176298.0
+149.01559   120448.0    "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
+151.03107   544953.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+155.06064   99629.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.09335   164234.0
+163.0309    672001.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
+165.04663   173374.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+177.04655   269267.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
+191.06258   291856.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
+
+SCANNUMBER: 3161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H22N3OCl
+INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+107.08563   155599.0    "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+125.01532   7873925.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.06239   109318.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+139.0309    414801.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+141.07028   83342.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797   413140.0
+151.03107   437268.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+156.09335   90865.0
+163.0309    398692.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
+165.04663   82686.0     "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+177.04655   645875.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
+191.06258   194319.0    "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
+
+SCANNUMBER: 1883
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OClF
+INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+123.02419   689099.0    "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03554   68936.0     "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
+128.04956   14564.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.01041   14843.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+133.0451    22041.0     "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
+138.99483   1332636.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581   94456.0     "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657   19300.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+146.06032   14189.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+148.05606   39683.0     "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
+149.01559   14981.0     "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
+155.06064   19858.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06824   55221.0     "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
+157.07619   36997.0     "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+164.0265    18608.0     "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
+175.06673   21221.0     "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
+176.05058   19072.0     "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
+177.06996   49682.0     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+183.0555    30209.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
+183.06081   88118.0     "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
+184.06332   19768.0
+184.06868   59202.0
+196.06854   97299.0
+197.07671   61139.0     "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
+203.0621    35166.0     "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
+204.06998   19803.0
+204.08092   49291.0     "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487   29754.0     "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+207.06059   882384.0    "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
+208.0686    634275.0
+209.07669   25592.0     "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
+217.0218    165488.0    "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
+219.03754   41019.0     "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
+222.07198   384808.0    "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
+223.03162   30017.0     "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
+223.0799    43854.0
+224.08748   416242.0    "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
+225.07111   247098.0    "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
+225.09467   22048.0
+231.03761   14704.0     "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
+232.07594   99246.0     "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+234.07179   197210.0    "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
+235.032     192527.0    "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
+235.05521   28642.0     "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
+235.07939   264307.0
+236.06332   486776.0    "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
+242.08463   14147.0
+243.03766   1030291.0   "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
+250.06654   105369.0    "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
+251.07462   143926.0    "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
+251.0981    73184.0     "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
+252.08234   1413294.0   "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
+260.06421   35847.0     "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
+261.08243   111553.0    "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
+262.0907    121243.0
+263.09796   32958.0     "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
+269.04013   16405.0
+270.04846   16960.0     "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
+
+SCANNUMBER: 1764
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20N3OCl
+INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
+INCHI: 
+SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+89.03882    144548.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05441    100589.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04928    72012.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.04659   60868.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05439   512214.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+113.0154    191248.0    "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+115.0543    61507.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211   61856.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532   6037114.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01882   85997.0
+127.01254   4019573.0
+129.07021   226797.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078     602958.0
+137.01562   331896.0    "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
+139.0309    780894.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+140.99162   137268.0
+141.00285   65567.0
+141.01048   108664.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+151.03107   202825.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+165.04663   986782.0    "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
+173.50876   86407.0
+
+SCANNUMBER: 2459
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15N3Cl2
+INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
+INCHI: 
+SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+122.99965   1405085.0   "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+137.01562   2859486.0   "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626   62049868.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+172.99223   3885430.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+
+SCANNUMBER: 3131
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3O2Cl2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+158.97626   24240670.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+172.9556    1323126.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+186.97108   391981.0    "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
+190.96622   431621.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+
+SCANNUMBER: 2993
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H22N3OCl
+INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+103.05439   150981.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+115.0543    806550.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211   1104744.0   "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532   7312966.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+129.07021   192428.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078     394675.0
+133.06488   89665.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+137.01562   81241.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.0309    552019.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+143.06068   143813.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+144.09352   109186.0    "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
+151.03107   2225088.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+165.04663   474739.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+179.0621    93619.0     "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
+
+SCANNUMBER: 1845
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3OCl2F4
+INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+149.01559   493803.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344   1143618.0   "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
+158.97679   15780315.0  "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+176.96693   301907.0    "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
+184.99236   249943.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+
+SCANNUMBER: 2640
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N3OClF3
+INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+346.09351   955540.0    "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
+
+SCANNUMBER: 2549
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20N3OCl
+INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+91.05464    43853.0     "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04953    68354.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+95.08585    78735.0     "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
+105.04505   52373.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.07019   44975.0     "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+109.06509   75668.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+109.10148   51915.0     "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+113.01572   53023.0     "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+115.05463   68376.0     "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
+123.0806    45319.0     "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
+124.08866   67815.0     "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
+125.0157    4347652.0   "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+127.01254   310325.0
+128.06239   303332.0    "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
+130.078     46406.0
+138.99483   44710.0     "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.03134   105057.0    "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
+141.0033    76537.0
+141.01048   71845.0     "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.07028   162099.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797   64263.0
+145.0649    84426.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.01559   164192.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.97079   108504.0
+151.01263   78052.0
+151.03107   81877.0     "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
+152.0202    168874.0
+152.06247   59642.0
+153.06992   138585.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07816   168480.0
+155.00728   52088.0
+155.06064   174636.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07307   63253.0     "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+155.08603   105852.0    "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+156.09389   497246.0
+160.97346   52002.0
+161.97681   59631.0
+162.0233    93274.0
+162.97058   1449389.0   "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
+163.0309    743940.0    "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
+165.04663   51233.0     "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
+165.06996   567265.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07343   191274.0
+167.0768    126513.0
+167.08606   45824.0     "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
+174.97041   93433.0     "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
+175.0313    553302.0    "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
+176.03931   76155.0
+177.04655   73758.0     "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
+178.96568   128779.0
+181.10179   157033.0    "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
+185.07611   76498.0
+188.98663   142622.0
+189.04662   686868.0    "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
+189.05568   66741.0
+190.04179   48399.0     "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
+191.06258   581232.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
+196.12456   74697.0
+
+SCANNUMBER: 3229
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C43H69NO10
+INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
+INCHI: 
+SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+87.04429    159491.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
+95.04928    101292.0    "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
+97.06514    990457.0    "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
+98.09655    3217928.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415    293676.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067    604833.0    "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
+101.06004   88798.0     "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
+111.04435   94328.0     "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
+115.0755    369305.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241   164399.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997   306356.0    "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
+127.07556   185334.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
+142.12299   6861919.0   "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+157.08623   113064.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
+160.13321   150610.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+169.10155   133452.0    "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
+173.50752   93996.0
+183.11732   117521.0    "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
+211.11166   121662.0    "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
+213.09132   89441.0     "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
+
+SCANNUMBER: 3373
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C49H75NO13
+INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
+INCHI: 
+SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+98.06031    268499.0    "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+108.08107   688810.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.10148   229513.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
+114.0916    233366.0    "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
+119.08569   201386.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.11689   375128.0    "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
+126.09174   1876739.0   "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
+140.10709   213152.0    "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
+158.11794   18414448.0  "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
+173.50876   230972.0
+
+SCANNUMBER: 1283
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+98.09655    5764430.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
+102.09142   427096.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
+105.0699    3838997.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08563   608609.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+116.10709   2962134.0   "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
+117.06997   1187727.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+119.08569   5923314.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+130.1226    4460902.0   "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
+132.09351   5501752.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+145.10147   350602.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11678   29169826.0  "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+161.13254   881881.0    "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
+304.26379   2555976.0   "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
+
+SCANNUMBER: 4501
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H24O4Cl2
+INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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
+313.03952   12618725.0  "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
+411.11246   2380661.0   "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
+
+SCANNUMBER: 2899
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C41H65NO10
+INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
+INCHI: 
+SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.08585    281431.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
+97.06514    4107321.0   "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
+98.09655    11811636.0  "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415    1980639.0   "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067    1702591.0   "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
+101.05976   1777858.0   "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
+113.05991   355791.0    "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
+115.0755    428942.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241   549097.0    "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
+125.05997   1372437.0   "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
+129.09106   504378.0    "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
+142.12299   24420248.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+145.08598   799808.0    "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
+155.08551   1085827.0   "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.08623   650576.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
+160.13321   457492.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+169.10155   538427.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.50937   310025.0
+183.08075   246373.0    "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
+197.09599   753984.0    "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
+199.07574   416158.0    "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
+201.0916    354498.0    "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
+225.09103   339682.0    "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
+
+SCANNUMBER: 1978
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H27NO5
+INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+119.08569   1788706.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
+131.08598   559926.0    "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
+143.08594   1443391.0   "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
+145.06535   755443.0    "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+145.10147   3741174.0   "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
+147.08087   660014.0    "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
+155.08603   1939864.0   "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.10155   488130.0    "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+160.11253   518572.0    "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
+169.10155   615151.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.06003   2045691.0   "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
+173.09608   1047769.0   "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
+182.10933   614118.0
+183.11732   922964.0    "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+188.10699   1101991.0   "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
+192.09375   469162.0
+197.13313   1231311.0   "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
+207.11739   667038.0    "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
+216.10236   45921764.0  "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
+225.12729   615992.0    "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
+244.13345   5845476.0   "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
+253.12317   483222.0    "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
+270.14972   5260680.0   "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
+302.17508   467268.0    "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
+
+SCANNUMBER: 2785
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C42H69NO10
+INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
+INCHI: 
+SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+95.04928    288081.0    "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
+97.06488    2777411.0   "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
+98.09655    8992013.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415    801171.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067    1598443.0   "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
+111.04435   203657.0    "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
+115.0755    975367.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241   446241.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997   894301.0    "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
+127.07556   507677.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
+142.12299   18851726.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+157.08623   430463.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
+157.10155   1058798.0   "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
+160.13321   524113.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+171.11707   230127.0    "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
+199.11194   246050.0    "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
+203.10715   581698.0    "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
+217.12222   236328.0    "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
+
+SCANNUMBER: 1646
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H24N4F6
+INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+97.07668    1102254.0   "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
+102.04713   162761.0    "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
+109.07671   152336.0    "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
+111.09241   210434.0    "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
+112.08799   1438576.0   "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
+112.1001    1334338.0
+113.10799   1043525.0   "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
+126.10352   2018271.0   "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
+127.11132   687935.0
+128.1188    2868988.0   "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
+151.03604   3123530.0   "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
+153.11414   318101.0    "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
+159.04243   1900688.0   "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
+163.12367   266550.0    "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
+169.04726   264978.0
+171.04259   9972201.0   "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
+178.04718   949330.0    "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
+183.04219   978938.0    "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
+196.0376    218268.0    "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
+198.05374   693364.0    "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
+209.05803   231723.0    "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
+213.06461   1076938.0   "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
+214.04874   274804.0
+218.05339   138241.0    "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
+223.04858   173264.0    "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
+225.06474   1428863.0   "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
+238.05968   4320120.0   "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
+239.08025   155000.0    "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
+247.08057   319312.0    "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
+253.14586   318558.0    "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
+255.08643   272181.0    "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
+267.08603   1563035.0   "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
+270.13541   250539.0
+281.12677   392614.0    "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
+295.14307   440522.0    "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
+298.08517   500719.0    "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
+298.15424   170519.0    "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
+299.09323   317366.0    "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
+307.14276   192450.0    "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
+323.14941   13337730.0  "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
+328.07541   186287.0    "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
+334.15344   701456.0    "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
+348.08228   404641.0    "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
+353.0658    262110.0
+366.07346   193709.0    "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
+368.08932   5815862.0
+495.20059   2433116.0   "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
+
+SCANNUMBER: 742
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+122.06016   1917070.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611   928093.0    "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.08363   8823033.0   "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
+152.10725   186336.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+
+SCANNUMBER: 1198
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+122.06016   2666029.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611   1253139.0   "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.08363   12201258.0  "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
+152.10725   242082.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+
+SCANNUMBER: 687
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+102.05516   5038638.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+SCANNUMBER: 1108
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+102.05516   2507023.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+SCANNUMBER: 711
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+107.04935   1981.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+111.04435   82262.0     "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.04142   1927.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462   150907.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
+121.03984   67610.0     "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016   5909.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
+122.75254   1678.0
+150.98424   1930.0
+165.1024    143887.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+173.50876   2616.0
+200.05632   2056.0
+208.52768   2170.0
+
+SCANNUMBER: 1161
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+93.03365    27201.0     "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+107.04935   4024.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+111.04435   131558.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+115.05429   3711.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06996   5571.0      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.04177   4476.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462   274740.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
+121.03984   113412.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016   7843.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
+124.07605   4049.0      "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
+135.04427   4178.0      "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+145.06488   3067.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+164.95049   3848.0
+165.1024    263802.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+
+SCANNUMBER: 1328
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O2
+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+136.07611   26036728.0  "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+150.092     1572118.0   "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
+151.09932   54847764.0  "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
+166.12282   1541928.0   "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
+
+SCANNUMBER: 3999
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H21N2OCl
+INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+94.06543    635265.0    "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+106.06545   446416.0    "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
+125.01307   512150.0
+125.01532   37442116.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+
+SCANNUMBER: 2271
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+154.04993   1002798.0   "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
+182.08162   6480130.0   "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
+
+SCANNUMBER: 2458
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+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"
+168.06587   7038054.0   "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"
+
--- a/test-data/convert/json_out.json	Thu May 18 13:24:40 2023 +0000
+++ b/test-data/convert/json_out.json	Thu May 25 09:06:58 2023 +0000
@@ -1,1 +1,1 @@
-[{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": "1.232997", "precursor_mz": "184.0194", "collision_energy": "", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "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"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": "5.259445", "precursor_mz": "202.0863", "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": "2.025499", "precursor_mz": "238.0844", "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": "2.866696", "precursor_mz": "230.0072", "collision_energy": "", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": "7.060486", "precursor_mz": "388.1316", "collision_energy": "", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": "1.153307", "precursor_mz": "142.0089", "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": "2.876307", "precursor_mz": "225.0525", "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": "1.33423", "precursor_mz": "214.0303", "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": "7.736881", "precursor_mz": "466.9978", "collision_energy": "", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": "2.242985", "precursor_mz": "256.9308", "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": "2.914602", "precursor_mz": "288.0491", "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": "1.483623", "precursor_mz": "223.075", "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": "7.163228", "precursor_mz": "411.1956", "collision_energy": "", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": "1.483623", "precursor_mz": "223.075", "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": "7.19165", "precursor_mz": "383.1642", "collision_energy": "", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": "6.711947", "precursor_mz": "222.0702", "collision_energy": "", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": "4.241355", "precursor_mz": "229.1121", "collision_energy": "", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": "4.909884", "precursor_mz": "221.0497", "collision_energy": "", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": "5.074083", "precursor_mz": "226.09", "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": "6.352629", "precursor_mz": "226.0899", "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": "4.14677", "precursor_mz": "222.1128", "collision_energy": "", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": "6.824893", "precursor_mz": "291.09", "collision_energy": "", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": "5.193264", "precursor_mz": "213.0795", "collision_energy": "", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": "5.00998", "precursor_mz": "199.1809", "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": "6.124817", "precursor_mz": "268.1547", "collision_energy": "", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": "6.959446", "precursor_mz": "311.0396", "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": "5.711479", "precursor_mz": "233.0248", "collision_energy": "", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": "2.808769", "precursor_mz": "224.092", "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": "4.036841", "precursor_mz": "224.092", "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": "5.279047", "precursor_mz": "208.1339", "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": "7.258582", "precursor_mz": "489.044", "collision_energy": "", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": "4.295248", "precursor_mz": "233.0903", "collision_energy": "", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": "6.068144", "precursor_mz": "248.0593", "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": "2.534817", "precursor_mz": "238.1075", "collision_energy": "", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": "7.23968", "precursor_mz": "528.0795", "collision_energy": "", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": "6.291288", "precursor_mz": "321.218", "collision_energy": "", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": "4.953308", "precursor_mz": "207.1494", "collision_energy": "", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": "6.428301", "precursor_mz": "249.0202", "collision_energy": "", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": "5.555997", "precursor_mz": "259.0081", "collision_energy": "", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": "5.086284", "precursor_mz": "215.0587", "collision_energy": "", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": "7.007411", "precursor_mz": "302.1392", "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": "2.603287", "precursor_mz": "165.1026", "collision_energy": "", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": "4.552796", "precursor_mz": "194.1181", "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": "7.421628", "precursor_mz": "388.107", "collision_energy": "", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": "5.922128", "precursor_mz": "233.1652", "collision_energy": "", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": "6.048454", "precursor_mz": "233.1654", "collision_energy": "", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": "7.094566", "precursor_mz": "258.0717", "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": "6.978649", "precursor_mz": "359.0412", "collision_energy": "", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": "6.134321", "precursor_mz": "180.1022", "collision_energy": "", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": "3.894733", "precursor_mz": "210.1129", "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": "6.834164", "precursor_mz": "275.0721", "collision_energy": "", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": "2.886323", "precursor_mz": "239.1508", "collision_energy": "", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": "5.65392", "precursor_mz": "208.1339", "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": "4.38309", "precursor_mz": "228.1282", "collision_energy": "", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": "6.9269", "precursor_mz": "404.1249", "collision_energy": "", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": "7.079875", "precursor_mz": "326.1756", "collision_energy": "", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": "6.811709", "precursor_mz": "343.0408", "collision_energy": "", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": "3.923062", "precursor_mz": "237.1238", "collision_energy": "", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": "6.898515", "precursor_mz": "412.045", "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": "6.589343", "precursor_mz": "481.9785", "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": "7.397017", "precursor_mz": "303.0207", "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": "6.669806", "precursor_mz": "226.1346", "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": "0.7250975", "precursor_mz": "167.1043", "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": "1.057777", "precursor_mz": "167.1043", "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": "7.042906", "precursor_mz": "327.1716", "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": "7.977267", "precursor_mz": "307.1813", "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": "6.679342", "precursor_mz": "302.0717", "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": "7.825895", "precursor_mz": "422.2081", "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": "1.603478", "precursor_mz": "230.054", "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": "7.061409", "precursor_mz": "459.0882", "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": "6.193638", "precursor_mz": "324.1214", "collision_energy": "", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": "6.193638", "precursor_mz": "302.1392", "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": "3.913752", "precursor_mz": "297.0566", "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": "3.079668", "precursor_mz": "256.0602", "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": "6.964275", "precursor_mz": "412.1314", "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": "6.936112", "precursor_mz": "224.1185", "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": "1.502809", "precursor_mz": "203.1141", "collision_energy": "", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": "7.19479", "precursor_mz": "507.1251", "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": "5.550616", "precursor_mz": "280.1547", "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": "6.259462", "precursor_mz": "289.1221", "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": "4.402048", "precursor_mz": "279.1344", "collision_energy": "", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": "7.089308", "precursor_mz": "376.0388", "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": "1.373368", "precursor_mz": "218.1044", "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": "4.72542", "precursor_mz": "218.1182", "collision_energy": "", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": "5.598423", "precursor_mz": "200.1186", "collision_energy": "", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": "7.483148", "precursor_mz": "322.1441", "collision_energy": "", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": "6.63015", "precursor_mz": "270.1492", "collision_energy": "", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": "4.628222", "precursor_mz": "298.2747", "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": "7.223254", "precursor_mz": "334.1692", "collision_energy": "", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": "6.495691", "precursor_mz": "294.101", "collision_energy": "", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": "7.117416", "precursor_mz": "409.1378", "collision_energy": "", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": "7.042906", "precursor_mz": "336.0327", "collision_energy": "", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": "7.693292", "precursor_mz": "308.0046", "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": "7.674882", "precursor_mz": "395.1498", "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": "4.508498", "precursor_mz": "298.2746", "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": "7.209623", "precursor_mz": "210.9997", "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": "6.076324", "precursor_mz": "317.1649", "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": "7.028851", "precursor_mz": "306.1638", "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": "5.514598", "precursor_mz": "236.0745", "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": "6.687163", "precursor_mz": "360.1401", "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": "7.277172", "precursor_mz": "360.1401", "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": "2.767634", "precursor_mz": "250.0162", "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": "6.824718", "precursor_mz": "325.0526", "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": "5.828761", "precursor_mz": "396.991", "collision_energy": "", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": "6.01901", "precursor_mz": "287.0957", "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": "6.626915", "precursor_mz": "312.1172", "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": "6.367518", "precursor_mz": "436.9474", "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": "6.476889", "precursor_mz": "364.0744", "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": "7.46046", "precursor_mz": "353.1096", "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": "7.143147", "precursor_mz": "299.0857", "collision_energy": "", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": "4.438974", "precursor_mz": "340.0492", "collision_energy": "", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": "4.953537", "precursor_mz": "272.1545", "collision_energy": "", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": "4.458099", "precursor_mz": "215.0965", "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": "4.990861", "precursor_mz": "242.1439", "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": "7.556859", "precursor_mz": "365.1459", "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": "3.75983", "precursor_mz": "214.1124", "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": "4.825635", "precursor_mz": "386.99", "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": "4.990861", "precursor_mz": "242.1439", "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": "2.44406", "precursor_mz": "202.0437", "collision_energy": "", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": "4.159843", "precursor_mz": "253.0315", "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": "2.35524", "precursor_mz": "292.0273", "collision_energy": "", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "Positive", "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", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": "5.514598", "precursor_mz": "190.0439", "collision_energy": "", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": "6.876775", "precursor_mz": "331.0412", "collision_energy": "", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": "7.045859", "precursor_mz": "337.1223", "collision_energy": "", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": "7.093534", "precursor_mz": "376.0173", "collision_energy": "", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": "5.240544", "precursor_mz": "302.1111", "collision_energy": "", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": "2.456748", "precursor_mz": "185.0715", "collision_energy": "", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": "6.138374", "precursor_mz": "292.122", "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": "6.36811", "precursor_mz": "292.1225", "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": "6.830443", "precursor_mz": "328.0983", "collision_energy": "", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": "7.351549", "precursor_mz": "406.0727", "collision_energy": "", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": "6.999194", "precursor_mz": "326.0832", "collision_energy": "", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": "6.999194", "precursor_mz": "330.0806", "collision_energy": "", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": "6.802904", "precursor_mz": "328.0626", "collision_energy": "", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": "2.246086", "precursor_mz": "210.1608", "collision_energy": "", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": "6.793731", "precursor_mz": "314.0833", "collision_energy": "", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": "7.112235", "precursor_mz": "334.1694", "collision_energy": "", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": "7.017605", "precursor_mz": "320.1538", "collision_energy": "", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": "6.452959", "precursor_mz": "315.0705", "collision_energy": "", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": "6.358851", "precursor_mz": "294.1362", "collision_energy": "", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": "6.747501", "precursor_mz": "284.0724", "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": "6.999194", "precursor_mz": "342.0777", "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": "6.933391", "precursor_mz": "308.1532", "collision_energy": "", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": "6.434036", "precursor_mz": "372.0302", "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": "6.821252", "precursor_mz": "346.094", "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": "6.793731", "precursor_mz": "318.1369", "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": "6.970665", "precursor_mz": "760.5021", "collision_energy": "", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": "6.999389", "precursor_mz": "886.5328", "collision_energy": "", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": "4.613603", "precursor_mz": "304.2642", "collision_energy": "", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": "7.279784", "precursor_mz": "411.1127", "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": "6.884336", "precursor_mz": "732.4695", "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": "6.637813", "precursor_mz": "374.1972", "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": "6.875065", "precursor_mz": "748.4996", "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": "6.67979", "precursor_mz": "495.1986", "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": "0.8035756", "precursor_mz": "209.129", "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": "1.13997", "precursor_mz": "209.129", "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": "0.7535679", "precursor_mz": "189.1603", "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": "1.081971", "precursor_mz": "189.1603", "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": "0.7730471", "precursor_mz": "222.1239", "collision_energy": "", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": "1.13043", "precursor_mz": "222.1239", "collision_energy": "", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": "1.682191", "precursor_mz": "223.1443", "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": "7.14553", "precursor_mz": "329.1426", "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": "6.430396", "precursor_mz": "301.1192", "collision_energy": "", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": "6.570995", "precursor_mz": "301.1185", "collision_energy": "", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}]
\ No newline at end of file
+[{"scannumber": "1161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": "1.232997", "precursor_mz": "184.0194", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "Positive", "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": "", "peak_comments": {"145.06491": "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"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": "5.259445", "precursor_mz": "202.0863", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": "2.025499", "precursor_mz": "238.0844", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": "2.866696", "precursor_mz": "230.0072", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": "7.060486", "precursor_mz": "388.1316", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "Positive", "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": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": "1.153307", "precursor_mz": "142.0089", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": "2.876307", "precursor_mz": "225.0525", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": "1.33423", "precursor_mz": "214.0303", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": "7.736881", "precursor_mz": "466.9978", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": "2.242985", "precursor_mz": "256.9308", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": "2.914602", "precursor_mz": "288.0491", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": "1.483623", "precursor_mz": "223.075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": "7.163228", "precursor_mz": "411.1956", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": "1.483623", "precursor_mz": "223.075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": "7.19165", "precursor_mz": "383.1642", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": "6.711947", "precursor_mz": "222.0702", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": "4.241355", "precursor_mz": "229.1121", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "Positive", "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": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": "4.909884", "precursor_mz": "221.0497", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "Positive", "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": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": "5.074083", "precursor_mz": "226.09", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": "6.352629", "precursor_mz": "226.0899", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": "4.14677", "precursor_mz": "222.1128", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": "6.824893", "precursor_mz": "291.09", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": "5.193264", "precursor_mz": "213.0795", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": "5.00998", "precursor_mz": "199.1809", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": "6.124817", "precursor_mz": "268.1547", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": "6.959446", "precursor_mz": "311.0396", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": "5.711479", "precursor_mz": "233.0248", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "Positive", "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": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": "2.808769", "precursor_mz": "224.092", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": "4.036841", "precursor_mz": "224.092", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": "5.279047", "precursor_mz": "208.1339", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": "7.258582", "precursor_mz": "489.044", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": "4.295248", "precursor_mz": "233.0903", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": "6.068144", "precursor_mz": "248.0593", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": "2.534817", "precursor_mz": "238.1075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": "7.23968", "precursor_mz": "528.0795", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": "6.291288", "precursor_mz": "321.218", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": "4.953308", "precursor_mz": "207.1494", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": "6.428301", "precursor_mz": "249.0202", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": "5.555997", "precursor_mz": "259.0081", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": "5.086284", "precursor_mz": "215.0587", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": "7.007411", "precursor_mz": "302.1392", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": "2.603287", "precursor_mz": "165.1026", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": "4.552796", "precursor_mz": "194.1181", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": "7.421628", "precursor_mz": "388.107", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "Positive", "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": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": "5.922128", "precursor_mz": "233.1652", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "Positive", "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": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": "6.048454", "precursor_mz": "233.1654", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": "7.094566", "precursor_mz": "258.0717", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": "6.978649", "precursor_mz": "359.0412", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": "6.134321", "precursor_mz": "180.1022", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": "3.894733", "precursor_mz": "210.1129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": "6.834164", "precursor_mz": "275.0721", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": "2.886323", "precursor_mz": "239.1508", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": "5.65392", "precursor_mz": "208.1339", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": "4.38309", "precursor_mz": "228.1282", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": "6.9269", "precursor_mz": "404.1249", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": "7.079875", "precursor_mz": "326.1756", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": "6.811709", "precursor_mz": "343.0408", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": "3.923062", "precursor_mz": "237.1238", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": "6.898515", "precursor_mz": "412.045", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": "6.589343", "precursor_mz": "481.9785", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "Positive", "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": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": "7.397017", "precursor_mz": "303.0207", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": "6.669806", "precursor_mz": "226.1346", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": "0.7250975", "precursor_mz": "167.1043", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": "1.057777", "precursor_mz": "167.1043", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": "7.042906", "precursor_mz": "327.1716", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": "7.977267", "precursor_mz": "307.1813", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": "6.679342", "precursor_mz": "302.0717", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": "7.825895", "precursor_mz": "422.2081", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": "1.603478", "precursor_mz": "230.054", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": "7.061409", "precursor_mz": "459.0882", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": "6.193638", "precursor_mz": "324.1214", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": "6.193638", "precursor_mz": "302.1392", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": "3.913752", "precursor_mz": "297.0566", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": "3.079668", "precursor_mz": "256.0602", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": "6.964275", "precursor_mz": "412.1314", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": "6.936112", "precursor_mz": "224.1185", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": "1.502809", "precursor_mz": "203.1141", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": "7.19479", "precursor_mz": "507.1251", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": "5.550616", "precursor_mz": "280.1547", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": "6.259462", "precursor_mz": "289.1221", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": "4.402048", "precursor_mz": "279.1344", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": "7.089308", "precursor_mz": "376.0388", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": "1.373368", "precursor_mz": "218.1044", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": "4.72542", "precursor_mz": "218.1182", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": "5.598423", "precursor_mz": "200.1186", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": "7.483148", "precursor_mz": "322.1441", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": "6.63015", "precursor_mz": "270.1492", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": "4.628222", "precursor_mz": "298.2747", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": "7.223254", "precursor_mz": "334.1692", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": "6.495691", "precursor_mz": "294.101", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": "7.117416", "precursor_mz": "409.1378", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": "7.042906", "precursor_mz": "336.0327", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": "7.693292", "precursor_mz": "308.0046", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": "7.674882", "precursor_mz": "395.1498", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": "4.508498", "precursor_mz": "298.2746", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "Positive", "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": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": "7.209623", "precursor_mz": "210.9997", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": "6.076324", "precursor_mz": "317.1649", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": "7.028851", "precursor_mz": "306.1638", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": "5.514598", "precursor_mz": "236.0745", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": "6.687163", "precursor_mz": "360.1401", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": "7.277172", "precursor_mz": "360.1401", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": "2.767634", "precursor_mz": "250.0162", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": "6.824718", "precursor_mz": "325.0526", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": "5.828761", "precursor_mz": "396.991", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": "6.01901", "precursor_mz": "287.0957", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": "6.626915", "precursor_mz": "312.1172", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": "6.367518", "precursor_mz": "436.9474", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": "6.476889", "precursor_mz": "364.0744", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": "7.46046", "precursor_mz": "353.1096", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": "7.143147", "precursor_mz": "299.0857", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": "4.438974", "precursor_mz": "340.0492", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": "4.953537", "precursor_mz": "272.1545", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": "4.458099", "precursor_mz": "215.0965", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": "4.990861", "precursor_mz": "242.1439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": "7.556859", "precursor_mz": "365.1459", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": "3.75983", "precursor_mz": "214.1124", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": "4.825635", "precursor_mz": "386.99", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": "4.990861", "precursor_mz": "242.1439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": "2.44406", "precursor_mz": "202.0437", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": "4.159843", "precursor_mz": "253.0315", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": "2.35524", "precursor_mz": "292.0273", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "Positive", "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": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": "5.514598", "precursor_mz": "190.0439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": "6.876775", "precursor_mz": "331.0412", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": "7.045859", "precursor_mz": "337.1223", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": "7.093534", "precursor_mz": "376.0173", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": "5.240544", "precursor_mz": "302.1111", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": "2.456748", "precursor_mz": "185.0715", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": "6.138374", "precursor_mz": "292.122", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": "6.36811", "precursor_mz": "292.1225", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": "6.830443", "precursor_mz": "328.0983", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": "7.351549", "precursor_mz": "406.0727", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": "6.999194", "precursor_mz": "326.0832", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": "6.999194", "precursor_mz": "330.0806", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": "6.802904", "precursor_mz": "328.0626", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": "2.246086", "precursor_mz": "210.1608", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": "6.793731", "precursor_mz": "314.0833", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": "7.112235", "precursor_mz": "334.1694", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": "7.017605", "precursor_mz": "320.1538", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": "6.452959", "precursor_mz": "315.0705", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": "6.358851", "precursor_mz": "294.1362", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": "6.747501", "precursor_mz": "284.0724", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": "6.999194", "precursor_mz": "342.0777", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": "6.933391", "precursor_mz": "308.1532", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": "6.434036", "precursor_mz": "372.0302", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": "6.821252", "precursor_mz": "346.094", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": "6.793731", "precursor_mz": "318.1369", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": "6.970665", "precursor_mz": "760.5021", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": "6.999389", "precursor_mz": "886.5328", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": "4.613603", "precursor_mz": "304.2642", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": "7.279784", "precursor_mz": "411.1127", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": "6.884336", "precursor_mz": "732.4695", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": "6.637813", "precursor_mz": "374.1972", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": "6.875065", "precursor_mz": "748.4996", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": "6.67979", "precursor_mz": "495.1986", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": "0.8035756", "precursor_mz": "209.129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": "1.13997", "precursor_mz": "209.129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": "0.7535679", "precursor_mz": "189.1603", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": "1.081971", "precursor_mz": "189.1603", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": "0.7730471", "precursor_mz": "222.1239", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": "1.13043", "precursor_mz": "222.1239", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": "1.682191", "precursor_mz": "223.1443", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": "7.14553", "precursor_mz": "329.1426", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": "6.430396", "precursor_mz": "301.1192", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": "6.570995", "precursor_mz": "301.1185", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}]
\ No newline at end of file
--- a/test-data/convert/mgf_out.mgf	Thu May 18 13:24:40 2023 +0000
+++ b/test-data/convert/mgf_out.mgf	Thu May 25 09:06:58 2023 +0000
@@ -1,6 +1,5 @@
 BEGIN IONS
 SCANNUMBER=1161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C4H10NO3PS
@@ -9,7 +8,6 @@
 SMILES=COP(=O)(N=C(O)C)SC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -17,7 +15,9 @@
 COMPOUND_NAME=Acephate
 RETENTION_TIME=1.232997
 PRECURSOR_MZ=184.0194
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.09368 1128.0 
 93.11512 1241.0 
 95.10279 1118.0 
@@ -38,7 +38,6 @@
 
 BEGIN IONS
 SCANNUMBER=2257
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H11NO2
@@ -47,7 +46,6 @@
 SMILES=CN=C(Oc1cccc2c1cccc2)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -56,13 +54,14 @@
 COMPOUND_NAME=Carbaryl
 RETENTION_TIME=5.259445
 PRECURSOR_MZ=202.0863
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 145.06491 1326147.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=1516
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H16NO5P
@@ -71,7 +70,6 @@
 SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -80,7 +78,9 @@
 COMPOUND_NAME=Dicrotophos
 RETENTION_TIME=2.025499
 PRECURSOR_MZ=238.0844
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 112.074 102027.0 
 112.07591 9070987.0 
 127.01563 3230337.0 
@@ -90,7 +90,6 @@
 
 BEGIN IONS
 SCANNUMBER=1865
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C5H12NO3PS2
@@ -99,7 +98,6 @@
 SMILES=CN=C(CSP(=S)(OC)OC)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -108,7 +106,9 @@
 COMPOUND_NAME=Dimethoate
 RETENTION_TIME=2.866696
 PRECURSOR_MZ=230.0072
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.0219 548446.0 
 124.98233 183861.0 
 142.99275 722053.0 
@@ -121,7 +121,6 @@
 
 BEGIN IONS
 SCANNUMBER=3852
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H22NO4Cl
@@ -130,7 +129,6 @@
 SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -139,7 +137,9 @@
 COMPOUND_NAME=Dimethomorph
 RETENTION_TIME=7.060486
 PRECURSOR_MZ=388.1316
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 114.05532 468862.0 
 125.01571 886745.0 
 138.99484 4138370.0 
@@ -166,7 +166,6 @@
 
 BEGIN IONS
 SCANNUMBER=1009
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C2H8NO2PS
@@ -175,7 +174,6 @@
 SMILES=COP(=O)(SC)N
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -184,7 +182,9 @@
 COMPOUND_NAME=Methamidophos
 RETENTION_TIME=1.153307
 PRECURSOR_MZ=142.0089
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 98.00042 37721.0 
 109.98272 71172.0 
 112.01607 2867923.0 
@@ -193,7 +193,6 @@
 
 BEGIN IONS
 SCANNUMBER=1924
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H13O6P
@@ -202,7 +201,6 @@
 SMILES=COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -211,7 +209,9 @@
 COMPOUND_NAME=Mevinphos
 RETENTION_TIME=2.876307
 PRECURSOR_MZ=225.0525
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 99.04416 295529.0 
 127.01563 1960973.0 
 193.02605 1150190.0 
@@ -220,7 +220,6 @@
 
 BEGIN IONS
 SCANNUMBER=1246
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C5H12NO4PS
@@ -229,7 +228,6 @@
 SMILES=CN=C(CSP(=O)(OC)OC)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -238,7 +236,9 @@
 COMPOUND_NAME=Omethoate
 RETENTION_TIME=1.33423
 PRECURSOR_MZ=214.0303
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 104.01654 86844.0 
 124.98233 194375.0 
 127.01563 4696021.0 
@@ -248,7 +248,6 @@
 
 BEGIN IONS
 SCANNUMBER=5447
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H20O6P2S3
@@ -257,7 +256,6 @@
 SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -266,7 +264,9 @@
 COMPOUND_NAME=Temephos
 RETENTION_TIME=7.736881
 PRECURSOR_MZ=466.9978
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 124.98233 218400.0 
 125.00596 124192.0 
 127.01563 590561.0 
@@ -315,7 +315,6 @@
 
 BEGIN IONS
 SCANNUMBER=1625
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C4H8O4Cl3P
@@ -324,7 +323,6 @@
 SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -333,7 +331,9 @@
 COMPOUND_NAME=Trichlorfon
 RETENTION_TIME=2.242985
 PRECURSOR_MZ=256.9308
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.01007 104589.0 
 97.00512 72293.0 
 112.99994 32292.0 
@@ -342,7 +342,6 @@
 
 BEGIN IONS
 SCANNUMBER=2002
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H18NO4PS2
@@ -351,7 +350,6 @@
 SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -360,7 +358,9 @@
 COMPOUND_NAME=Vamidothion
 RETENTION_TIME=2.914602
 PRECURSOR_MZ=288.0491
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 118.03215 464396.0 
 146.06366 10321336.0 
 288.04907 1456244.0 
@@ -368,7 +368,6 @@
 
 BEGIN IONS
 SCANNUMBER=1209
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N2O4S
@@ -377,7 +376,6 @@
 SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -386,7 +384,9 @@
 COMPOUND_NAME=Aldicarb sulfone
 RETENTION_TIME=1.483623
 PRECURSOR_MZ=223.075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06018 763151.0 
 106.03234 330646.0 
 120.04782 16624.0 
@@ -400,7 +400,6 @@
 
 BEGIN IONS
 SCANNUMBER=4766
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H30N2O5S
@@ -409,7 +408,6 @@
 SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -418,7 +416,9 @@
 COMPOUND_NAME=Benfuracarb
 RETENTION_TIME=7.163228
 PRECURSOR_MZ=411.1956
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03748 30498.0 
 102.00096 69259.0 
 109.02874 31641.0 
@@ -445,7 +445,6 @@
 
 BEGIN IONS
 SCANNUMBER=1209
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N2O4S
@@ -454,7 +453,6 @@
 SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -463,7 +461,9 @@
 COMPOUND_NAME=Butoxycarboxim
 RETENTION_TIME=1.483623
 PRECURSOR_MZ=223.075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06018 763151.0 
 106.03234 330646.0 
 120.04782 16624.0 
@@ -477,7 +477,6 @@
 
 BEGIN IONS
 SCANNUMBER=4928
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H26N2O5S
@@ -486,7 +485,6 @@
 SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -495,7 +493,9 @@
 COMPOUND_NAME=Furathiocarb
 RETENTION_TIME=7.19165
 PRECURSOR_MZ=383.1642
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.02665 170322.0 
 90.03748 426298.0 
 91.05442 232061.0 
@@ -549,7 +549,6 @@
 
 BEGIN IONS
 SCANNUMBER=3333
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N3OS
@@ -558,7 +557,6 @@
 SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -567,7 +565,9 @@
 COMPOUND_NAME=Methabenzthiazuron
 RETENTION_TIME=6.711947
 PRECURSOR_MZ=222.0702
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 456372.0 
 109.01102 367319.0 
 123.01394 375280.0 
@@ -580,7 +580,6 @@
 
 BEGIN IONS
 SCANNUMBER=1984
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H16N4OS
@@ -589,7 +588,6 @@
 SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -598,7 +596,9 @@
 COMPOUND_NAME=Tebuthiuron
 RETENTION_TIME=4.241355
 PRECURSOR_MZ=229.1121
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.0219 230604.0 
 89.01719 2030070.0 
 101.04233 435137.0 
@@ -612,7 +612,6 @@
 
 BEGIN IONS
 SCANNUMBER=2185
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H8N4OS
@@ -621,7 +620,6 @@
 SMILES=OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -630,7 +628,9 @@
 COMPOUND_NAME=Thidiazuron
 RETENTION_TIME=4.909884
 PRECURSOR_MZ=221.0497
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04957 154355.0 
 94.0652 188105.0 
 95.04929 172328.0 
@@ -642,7 +642,6 @@
 
 BEGIN IONS
 SCANNUMBER=2307
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2S
@@ -651,7 +650,6 @@
 SMILES=CCSCc1ccccc1OC(=NC)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -660,7 +658,9 @@
 COMPOUND_NAME=Ethiofencarb
 RETENTION_TIME=5.074083
 PRECURSOR_MZ=226.09
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 42106.0 
 105.04477 32913.0 
 107.04936 243964.0 
@@ -671,7 +671,6 @@
 
 BEGIN IONS
 SCANNUMBER=2724
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2S
@@ -680,7 +679,6 @@
 SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -689,7 +687,9 @@
 COMPOUND_NAME=Methiocarb
 RETENTION_TIME=6.352629
 PRECURSOR_MZ=226.0899
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 121.06488 799606.0 
 122.07284 96691.0 
 169.06853 4882474.0 
@@ -698,7 +698,6 @@
 
 BEGIN IONS
 SCANNUMBER=1753
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H15NO3
@@ -707,7 +706,6 @@
 SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -716,7 +714,9 @@
 COMPOUND_NAME=Carbofuran
 RETENTION_TIME=4.14677
 PRECURSOR_MZ=222.1128
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 804154.0 
 95.04929 737907.0 
 105.03379 225770.0 
@@ -731,7 +731,6 @@
 
 BEGIN IONS
 SCANNUMBER=4866
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H15N2O2Cl
@@ -740,7 +739,6 @@
 SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -749,7 +747,9 @@
 COMPOUND_NAME=Chloroxuron
 RETENTION_TIME=6.824893
 PRECURSOR_MZ=291.09
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 94.04169 27706.0 
 98.99973 58512.0 
 106.06546 243512.0 
@@ -788,7 +788,6 @@
 
 BEGIN IONS
 SCANNUMBER=2586
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H13N2OCl
@@ -797,7 +796,6 @@
 SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -806,7 +804,9 @@
 COMPOUND_NAME=Chlortoluron
 RETENTION_TIME=5.193264
 PRECURSOR_MZ=213.0795
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03883 57032.0 
 95.04929 125786.0 
 96.04461 17062.0 
@@ -825,7 +825,6 @@
 
 BEGIN IONS
 SCANNUMBER=2273
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H22N2O
@@ -834,7 +833,6 @@
 SMILES=CN(C(=NC1CCCCCCC1)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -843,7 +841,9 @@
 COMPOUND_NAME=Cycluron
 RETENTION_TIME=5.00998
 PRECURSOR_MZ=199.1809
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.07108 1303776.0 
 111.11694 18709.0 
 147.92079 14411.0 
@@ -852,7 +852,6 @@
 
 BEGIN IONS
 SCANNUMBER=3582
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H21NO4
@@ -861,7 +860,6 @@
 SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -870,7 +868,9 @@
 COMPOUND_NAME=Diethofencarb
 RETENTION_TIME=6.124817
 PRECURSOR_MZ=268.1547
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 152.07103 98482.0 
 180.06563 117586.0 
 180.10194 441784.0 
@@ -882,7 +882,6 @@
 
 BEGIN IONS
 SCANNUMBER=5619
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H9N2O2ClF2
@@ -891,7 +890,6 @@
 SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -900,7 +898,9 @@
 COMPOUND_NAME=Diflubenzuron
 RETENTION_TIME=6.959446
 PRECURSOR_MZ=311.0396
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 141.01498 340685.0 
 158.04167 9035608.0 
 311.03952 2283440.0 
@@ -908,7 +908,6 @@
 
 BEGIN IONS
 SCANNUMBER=3192
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N2OCl2
@@ -917,7 +916,6 @@
 SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -926,7 +924,9 @@
 COMPOUND_NAME=Diuron
 RETENTION_TIME=5.711479
 PRECURSOR_MZ=233.0248
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 123.99487 30141.0 
 125.00295 82231.0 
 132.96072 233186.0 
@@ -939,7 +939,6 @@
 
 BEGIN IONS
 SCANNUMBER=1320
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H13NO4
@@ -948,7 +947,6 @@
 SMILES=CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -957,7 +955,9 @@
 COMPOUND_NAME=Dioxacarb
 RETENTION_TIME=2.808769
 PRECURSOR_MZ=224.092
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 26554.0 
 123.04434 805609.0 
 162.05486 264649.0 
@@ -968,7 +968,6 @@
 
 BEGIN IONS
 SCANNUMBER=1667
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H13NO4
@@ -977,7 +976,6 @@
 SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -986,7 +984,9 @@
 COMPOUND_NAME=Bendiocarb
 RETENTION_TIME=4.036841
 PRECURSOR_MZ=224.092
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.02843 576717.0 
 167.07042 2075283.0 
 224.092 50305.0 
@@ -995,7 +995,6 @@
 
 BEGIN IONS
 SCANNUMBER=2735
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H17NO2
@@ -1004,7 +1003,6 @@
 SMILES=CCC(c1ccccc1OC(=NC)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1013,7 +1011,9 @@
 COMPOUND_NAME=Fenobucarb
 RETENTION_TIME=5.279047
 PRECURSOR_MZ=208.1339
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 2304002.0 
 151.1118 339052.0 
 152.07103 1283617.0 
@@ -1023,7 +1023,6 @@
 
 BEGIN IONS
 SCANNUMBER=7794
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H11N2O3ClF6
@@ -1032,7 +1031,6 @@
 SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1041,7 +1039,9 @@
 COMPOUND_NAME=Flufenoxuron
 RETENTION_TIME=7.258582
 PRECURSOR_MZ=489.044
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 140.03102 198040.0 
 141.01498 8731300.0 
 141.02489 125031.0 
@@ -1055,7 +1055,6 @@
 
 BEGIN IONS
 SCANNUMBER=1879
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N2OF3
@@ -1064,7 +1063,6 @@
 SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1073,7 +1071,9 @@
 COMPOUND_NAME=Fluometuron
 RETENTION_TIME=4.295248
 PRECURSOR_MZ=233.0903
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 133.02617 72647.0 
 140.03056 412576.0 
 141.02579 30382.0 
@@ -1092,7 +1092,6 @@
 
 BEGIN IONS
 SCANNUMBER=3521
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H10N3OCl
@@ -1101,7 +1100,6 @@
 SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1110,7 +1108,9 @@
 COMPOUND_NAME=Forchlorfenuron
 RETENTION_TIME=6.068144
 PRECURSOR_MZ=248.0593
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.04498 1144138.0 
 94.06544 222850.0 
 111.05567 15214406.0 
@@ -1121,7 +1121,6 @@
 
 BEGIN IONS
 SCANNUMBER=1109
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H15NO4
@@ -1130,7 +1129,6 @@
 SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1139,7 +1137,9 @@
 COMPOUND_NAME=3-Hydroxycarbofuran
 RETENTION_TIME=2.534817
 PRECURSOR_MZ=238.1075
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 135.08051 61121.0 
 163.07562 1270756.0 
 181.08611 3459316.0 
@@ -1151,7 +1151,6 @@
 
 BEGIN IONS
 SCANNUMBER=7519
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C22H17N3O7ClF3
@@ -1160,7 +1159,6 @@
 SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1169,7 +1167,9 @@
 COMPOUND_NAME=Indoxacarb
 RETENTION_TIME=7.23968
 PRECURSOR_MZ=528.0795
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 104.04956 303700.0 
 127.04175 99545.0 
 128.06201 117126.0 
@@ -1212,7 +1212,6 @@
 
 BEGIN IONS
 SCANNUMBER=3798
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H28N2O3
@@ -1221,7 +1220,6 @@
 SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1230,7 +1228,9 @@
 COMPOUND_NAME=Iprovalicarb
 RETENTION_TIME=6.291288
 PRECURSOR_MZ=321.218
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 116.07085 2061421.0 
 117.10262 213026.0 
 119.0857 8088768.0 
@@ -1244,7 +1244,6 @@
 
 BEGIN IONS
 SCANNUMBER=2221
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H18N2O
@@ -1253,7 +1252,6 @@
 SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1262,7 +1260,9 @@
 COMPOUND_NAME=Isoproturon
 RETENTION_TIME=4.953308
 PRECURSOR_MZ=207.1494
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 804905.0 
 92.04957 254047.0 
 93.0575 33128.0 
@@ -1294,7 +1294,6 @@
 
 BEGIN IONS
 SCANNUMBER=3991
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N2O2Cl2
@@ -1303,7 +1302,6 @@
 SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1312,7 +1310,9 @@
 COMPOUND_NAME=Linuron
 RETENTION_TIME=6.428301
 PRECURSOR_MZ=249.0202
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 123.99524 160993.0 
 125.00295 934482.0 
 126.01085 53171.0 
@@ -1334,7 +1334,6 @@
 
 BEGIN IONS
 SCANNUMBER=2948
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H11N2O2Br
@@ -1343,7 +1342,6 @@
 SMILES=CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1352,7 +1350,9 @@
 COMPOUND_NAME=Metobromuron
 RETENTION_TIME=5.555997
 PRECURSOR_MZ=259.0081
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 60649.0 
 91.04183 2389714.0 
 92.04957 214805.0 
@@ -1372,7 +1372,6 @@
 
 BEGIN IONS
 SCANNUMBER=2345
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H11N2O2Cl
@@ -1381,7 +1380,6 @@
 SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1390,7 +1388,9 @@
 COMPOUND_NAME=Monolinuron
 RETENTION_TIME=5.086284
 PRECURSOR_MZ=215.0587
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 245033.0 
 91.04183 266487.0 
 92.0498 149734.0 
@@ -1411,7 +1411,6 @@
 
 BEGIN IONS
 SCANNUMBER=6056
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO4
@@ -1420,7 +1419,6 @@
 SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1429,7 +1427,9 @@
 COMPOUND_NAME=Fenoxycarb
 RETENTION_TIME=7.007411
 PRECURSOR_MZ=302.1392
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.03963 3398675.0 
 116.07085 7870537.0 
 256.09756 3714539.0 
@@ -1438,7 +1438,6 @@
 
 BEGIN IONS
 SCANNUMBER=1173
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H12N2O
@@ -1447,7 +1446,6 @@
 SMILES=CN(C(=Nc1ccccc1)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1456,7 +1454,9 @@
 COMPOUND_NAME=Fenuron
 RETENTION_TIME=2.603287
 PRECURSOR_MZ=165.1026
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.94795 13666.0 
 92.04957 465012.0 
 93.0575 10288.0 
@@ -1469,7 +1469,6 @@
 
 BEGIN IONS
 SCANNUMBER=2001
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO2
@@ -1478,7 +1477,6 @@
 SMILES=CN=C(Oc1ccccc1C(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1487,7 +1485,9 @@
 COMPOUND_NAME=Isoprocarb
 RETENTION_TIME=4.552796
 PRECURSOR_MZ=194.1181
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04929 1741248.0 
 137.09615 1255669.0 
 152.07103 658146.0 
@@ -1496,7 +1496,6 @@
 
 BEGIN IONS
 SCANNUMBER=8910
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H18N3O4Cl
@@ -1505,7 +1504,6 @@
 SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1514,7 +1512,9 @@
 COMPOUND_NAME=Pyraclostrobin
 RETENTION_TIME=7.421628
 PRECURSOR_MZ=388.107
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 162.0554 983545.0 
 163.06332 1950324.0 
 164.07108 4818863.0 
@@ -1530,7 +1530,6 @@
 
 BEGIN IONS
 SCANNUMBER=3358
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H20N2O
@@ -1539,7 +1538,6 @@
 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1548,7 +1546,9 @@
 COMPOUND_NAME=Siduron_1
 RETENTION_TIME=5.922128
 PRECURSOR_MZ=233.1652
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 933541.0 
 93.0575 170423.0 
 94.06544 14211722.0 
@@ -1561,7 +1561,6 @@
 
 BEGIN IONS
 SCANNUMBER=3451
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H20N2O
@@ -1570,7 +1569,6 @@
 SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1579,7 +1577,9 @@
 COMPOUND_NAME=Siduron_2
 RETENTION_TIME=6.048454
 PRECURSOR_MZ=233.1654
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04957 227079.0 
 93.0575 48287.0 
 94.06519 3308508.0 
@@ -1592,7 +1592,6 @@
 
 BEGIN IONS
 SCANNUMBER=6489
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16NOClS
@@ -1601,7 +1600,6 @@
 SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1610,7 +1608,9 @@
 COMPOUND_NAME=Thiobencarb
 RETENTION_TIME=7.094566
 PRECURSOR_MZ=258.0717
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03883 1114558.0 
 98.99973 585236.0 
 125.01533 28327212.0 
@@ -1618,7 +1618,6 @@
 
 BEGIN IONS
 SCANNUMBER=5946
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H10N2O3ClF3
@@ -1627,7 +1626,6 @@
 SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1636,7 +1634,9 @@
 COMPOUND_NAME=Triflumuron
 RETENTION_TIME=6.978649
 PRECURSOR_MZ=359.0412
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.01541 658622.0 
 129.01042 138249.0 
 138.011 140957.0 
@@ -1648,7 +1648,6 @@
 
 BEGIN IONS
 SCANNUMBER=3629
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H13NO2
@@ -1657,7 +1656,6 @@
 SMILES=CC(OC(=Nc1ccccc1)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1666,7 +1664,9 @@
 COMPOUND_NAME=Propham
 RETENTION_TIME=6.134321
 PRECURSOR_MZ=180.1022
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05442 8291.0 
 93.0575 2806.0 
 95.04929 8647.0 
@@ -1684,7 +1684,6 @@
 
 BEGIN IONS
 SCANNUMBER=1562
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15NO3
@@ -1693,7 +1692,6 @@
 SMILES=CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1702,7 +1700,9 @@
 COMPOUND_NAME=Propoxur
 RETENTION_TIME=3.894733
 PRECURSOR_MZ=210.1129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.03366 11976.0 
 111.04436 1112660.0 
 153.09126 254920.0 
@@ -1713,7 +1713,6 @@
 
 BEGIN IONS
 SCANNUMBER=4942
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16N2OCl2
@@ -1722,7 +1721,6 @@
 SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1731,7 +1729,9 @@
 COMPOUND_NAME=Neburon
 RETENTION_TIME=6.834164
 PRECURSOR_MZ=275.0721
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 88.11217 614563.0 
 114.09161 31817.0 
 123.99487 30163.0 
@@ -1748,7 +1748,6 @@
 
 BEGIN IONS
 SCANNUMBER=1410
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H18N4O2
@@ -1757,7 +1756,6 @@
 SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1766,7 +1764,9 @@
 COMPOUND_NAME=Pirimicarb
 RETENTION_TIME=2.886323
 PRECURSOR_MZ=239.1508
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.07622 1062158.0 
 94.05271 17085.0 
 109.07641 1234692.0 
@@ -1787,7 +1787,6 @@
 
 BEGIN IONS
 SCANNUMBER=3089
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H17NO2
@@ -1796,7 +1795,6 @@
 SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1805,7 +1803,9 @@
 COMPOUND_NAME=Promecarb
 RETENTION_TIME=5.65392
 PRECURSOR_MZ=208.1339
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.0651 1911986.0 
 151.1118 3833728.0 
 208.13309 173991.0 
@@ -1813,7 +1813,6 @@
 
 BEGIN IONS
 SCANNUMBER=2984
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H17N5S
@@ -1822,7 +1821,6 @@
 SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1831,7 +1829,9 @@
 COMPOUND_NAME=Ametryn
 RETENTION_TIME=4.38309
 PRECURSOR_MZ=228.1282
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 494786.0 
 91.03273 2410460.0 
 96.05421 57071.0 
@@ -1851,7 +1851,6 @@
 
 BEGIN IONS
 SCANNUMBER=7002
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C22H17N3O5
@@ -1860,7 +1859,6 @@
 SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1869,7 +1867,9 @@
 COMPOUND_NAME=Azoxystrobin
 RETENTION_TIME=6.9269
 PRECURSOR_MZ=404.1249
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.04499 298934.0 
 129.04543 475852.0 
 130.0406 263606.0 
@@ -1920,7 +1920,6 @@
 
 BEGIN IONS
 SCANNUMBER=7850
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H23NO3
@@ -1929,7 +1928,6 @@
 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1938,7 +1936,9 @@
 COMPOUND_NAME=Benalaxyl
 RETENTION_TIME=7.079875
 PRECURSOR_MZ=326.1756
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 11560916.0 
 105.0702 367839.0 
 106.06546 647312.0 
@@ -1951,7 +1951,6 @@
 
 BEGIN IONS
 SCANNUMBER=6328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H12N2OCl2
@@ -1960,7 +1959,6 @@
 SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -1969,7 +1967,9 @@
 COMPOUND_NAME=Boscalid
 RETENTION_TIME=6.811709
 PRECURSOR_MZ=343.0408
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 96.04461 588528.0 
 111.99506 131288.0 
 112.03961 562594.0 
@@ -2001,7 +2001,6 @@
 
 BEGIN IONS
 SCANNUMBER=2756
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H16N2O3
@@ -2010,7 +2009,6 @@
 SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2019,7 +2017,9 @@
 COMPOUND_NAME=Carbetamide
 RETENTION_TIME=3.923062
 PRECURSOR_MZ=237.1238
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.07622 86855.0 
 100.07591 86451.0 
 118.08654 1614784.0 
@@ -2036,7 +2036,6 @@
 
 BEGIN IONS
 SCANNUMBER=6914
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H14N3O3Cl2F3
@@ -2045,7 +2044,6 @@
 SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2054,7 +2052,9 @@
 COMPOUND_NAME=Carfentrazone ethyl
 RETENTION_TIME=6.898515
 PRECURSOR_MZ=412.045
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.03558 102938.0 
 92.03108 108928.0 
 140.99028 93612.0 
@@ -2134,7 +2134,6 @@
 
 BEGIN IONS
 SCANNUMBER=5260
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H14N5O2BrCl2
@@ -2143,7 +2142,6 @@
 SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2152,7 +2150,9 @@
 COMPOUND_NAME=Chlorantraniliprole
 RETENTION_TIME=6.589343
 PRECURSOR_MZ=481.9785
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 283.92297 5735542.0 
 450.93774 4907420.0 
 463.96796 71876.0 
@@ -2161,7 +2161,6 @@
 
 BEGIN IONS
 SCANNUMBER=9818
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H8N4Cl2
@@ -2170,7 +2169,6 @@
 SMILES=Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2179,7 +2177,9 @@
 COMPOUND_NAME=Clofentezine
 RETENTION_TIME=7.397017
 PRECURSOR_MZ=303.0207
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 44376.0 
 102.03414 382179.0 
 120.04463 495630.0 
@@ -2189,7 +2189,6 @@
 
 BEGIN IONS
 SCANNUMBER=5584
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H15N3
@@ -2198,7 +2197,6 @@
 SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2207,7 +2205,9 @@
 COMPOUND_NAME=Cyprodinil
 RETENTION_TIME=6.669806
 PRECURSOR_MZ=226.1346
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 250501.0 
 91.05441 2917894.0 
 92.0498 1832571.0 
@@ -2280,7 +2280,6 @@
 
 BEGIN IONS
 SCANNUMBER=614
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H10N6
@@ -2289,7 +2288,6 @@
 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2298,7 +2296,9 @@
 COMPOUND_NAME=Cyromazine_1
 RETENTION_TIME=0.7250975
 PRECURSOR_MZ=167.1043
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 569181.0 
 108.05576 364390.0 
 110.0462 49797.0 
@@ -2312,7 +2312,6 @@
 
 BEGIN IONS
 SCANNUMBER=946
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H10N6
@@ -2321,7 +2320,6 @@
 SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2330,7 +2328,9 @@
 COMPOUND_NAME=Cyromazine_2
 RETENTION_TIME=1.057777
 PRECURSOR_MZ=167.1043
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05095 323769.0 
 100.08693 5287.0 
 108.05576 223896.0 
@@ -2347,7 +2347,6 @@
 
 BEGIN IONS
 SCANNUMBER=7508
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H22N2O3
@@ -2356,7 +2355,6 @@
 SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2365,7 +2363,9 @@
 COMPOUND_NAME=Dimoxystrobin
 RETENTION_TIME=7.042906
 PRECURSOR_MZ=327.1716
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 267042.0 
 91.05465 1177860.0 
 92.05786 587003.0 
@@ -2395,7 +2395,6 @@
 
 BEGIN IONS
 SCANNUMBER=11226
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H22N2O
@@ -2404,7 +2403,6 @@
 SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2413,7 +2411,9 @@
 COMPOUND_NAME=Fenazaquin
 RETENTION_TIME=7.977267
 PRECURSOR_MZ=307.1813
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 199112.0 
 103.05439 73599.0 
 104.04984 64148.0 
@@ -2432,7 +2432,6 @@
 
 BEGIN IONS
 SCANNUMBER=5614
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H17NO2Cl2
@@ -2441,7 +2440,6 @@
 SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2450,7 +2448,9 @@
 COMPOUND_NAME=Fenhexamid
 RETENTION_TIME=6.679342
 PRECURSOR_MZ=302.0717
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.01299 111399.0 
 97.10134 4001007.0 
 142.00574 470488.0 
@@ -2461,7 +2461,6 @@
 
 BEGIN IONS
 SCANNUMBER=10879
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C24H27N3O4
@@ -2470,7 +2469,6 @@
 SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2479,7 +2477,9 @@
 COMPOUND_NAME=Fenpyroximate
 RETENTION_TIME=7.825895
 PRECURSOR_MZ=422.2081
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.04206 117996.0 
 91.05465 106024.0 
 92.0498 87696.0 
@@ -2574,7 +2574,6 @@
 
 BEGIN IONS
 SCANNUMBER=1609
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H6N3OF3
@@ -2583,7 +2582,6 @@
 SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2592,7 +2590,9 @@
 COMPOUND_NAME=Flonicamid
 RETENTION_TIME=1.603478
 PRECURSOR_MZ=230.054
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 98.04052 1513015.0 
 101.01998 130358.0 
 126.03515 270418.0 
@@ -2619,7 +2619,6 @@
 
 BEGIN IONS
 SCANNUMBER=7721
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H16N4O5ClF
@@ -2628,7 +2627,6 @@
 SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2637,7 +2635,9 @@
 COMPOUND_NAME=Fluoxastrobin
 RETENTION_TIME=7.061409
 PRECURSOR_MZ=459.0882
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03426 262008.0 
 93.0339 81235.0 
 95.04953 126363.0 
@@ -2727,7 +2727,6 @@
 
 BEGIN IONS
 SCANNUMBER=3979
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H16NO2F3
@@ -2736,7 +2735,6 @@
 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2745,7 +2743,9 @@
 COMPOUND_NAME=Flutolanil
 RETENTION_TIME=6.193638
 PRECURSOR_MZ=324.1214
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 111.04436 4020810.0 
 121.03985 3392917.0 
 130.02905 2402830.0 
@@ -2762,7 +2762,6 @@
 
 BEGIN IONS
 SCANNUMBER=3970
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO4
@@ -2771,7 +2770,6 @@
 SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2780,13 +2778,14 @@
 COMPOUND_NAME=Furalaxyl
 RETENTION_TIME=6.193638
 PRECURSOR_MZ=302.1392
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.01299 22120298.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=2732
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H14N2OCl2
@@ -2795,7 +2794,6 @@
 SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2804,7 +2802,9 @@
 COMPOUND_NAME=Imazalil
 RETENTION_TIME=3.913752
 PRECURSOR_MZ=297.0566
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.04659 83349.0 
 109.0761 370634.0 
 122.99966 169161.0 
@@ -2826,7 +2826,6 @@
 
 BEGIN IONS
 SCANNUMBER=2109
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H10N5O2Cl
@@ -2835,7 +2834,6 @@
 SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2844,7 +2842,9 @@
 COMPOUND_NAME=Imidacloprid
 RETENTION_TIME=3.079668
 PRECURSOR_MZ=256.0602
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 99.05553 45726.0 
 105.04505 49039.0 
 106.06546 54345.0 
@@ -2885,7 +2885,6 @@
 
 BEGIN IONS
 SCANNUMBER=7168
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C23H22NO4Cl
@@ -2894,7 +2893,6 @@
 SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2903,7 +2901,9 @@
 COMPOUND_NAME=Mandipropamid
 RETENTION_TIME=6.964275
 PRECURSOR_MZ=412.1314
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 204.10207 530532.0 
 328.11053 16472820.0 
 356.10495 7175862.0 
@@ -2913,7 +2913,6 @@
 
 BEGIN IONS
 SCANNUMBER=7089
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13N3
@@ -2922,7 +2921,6 @@
 SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -2931,7 +2929,9 @@
 COMPOUND_NAME=Mepanipyrim
 RETENTION_TIME=6.936112
 PRECURSOR_MZ=224.1185
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 517274.0 
 90.03403 2492239.0 
 91.04182 279822.0 
@@ -3038,7 +3038,6 @@
 
 BEGIN IONS
 SCANNUMBER=1471
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C7H14N4O3
@@ -3047,7 +3046,6 @@
 SMILES=CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3056,7 +3054,9 @@
 COMPOUND_NAME=Dinotefuran
 RETENTION_TIME=1.502809
 PRECURSOR_MZ=203.1141
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.07939 212770.0 
 100.0872 147065.0 
 101.09495 14292.0 
@@ -3074,7 +3074,6 @@
 
 BEGIN IONS
 SCANNUMBER=8648
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C24H16N4O2F6
@@ -3083,7 +3082,6 @@
 SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3092,7 +3090,9 @@
 COMPOUND_NAME=Metaflumizone
 RETENTION_TIME=7.19479
 PRECURSOR_MZ=507.1251
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 112603.0 
 92.0498 159120.0 
 93.0575 96261.0 
@@ -3130,7 +3130,6 @@
 
 BEGIN IONS
 SCANNUMBER=3592
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H21NO4
@@ -3139,7 +3138,6 @@
 SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3148,7 +3146,9 @@
 COMPOUND_NAME=Metalaxyl
 RETENTION_TIME=5.550616
 PRECURSOR_MZ=280.1547
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 81742.0 
 105.06991 446715.0 
 117.0574 85397.0 
@@ -3177,7 +3177,6 @@
 
 BEGIN IONS
 SCANNUMBER=4181
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N4Cl
@@ -3186,7 +3185,6 @@
 SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3195,7 +3193,9 @@
 COMPOUND_NAME=Myclobutanil
 RETENTION_TIME=6.259462
 PRECURSOR_MZ=289.1221
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 46919.0 
 98.99973 29039.0 
 115.05431 84807.0 
@@ -3218,7 +3218,6 @@
 
 BEGIN IONS
 SCANNUMBER=3029
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H18N2O4
@@ -3227,7 +3226,6 @@
 SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3236,7 +3234,9 @@
 COMPOUND_NAME=Oxadixyl
 RETENTION_TIME=4.402048
 PRECURSOR_MZ=279.1344
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.05517 448694.0 
 132.08089 139055.0 
 133.08878 111093.0 
@@ -3248,7 +3248,6 @@
 
 BEGIN IONS
 SCANNUMBER=7968
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H16N3O2Cl3
@@ -3257,7 +3256,6 @@
 SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3266,7 +3264,9 @@
 COMPOUND_NAME=Prochloraz
 RETENTION_TIME=7.089308
 PRECURSOR_MZ=376.0388
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 265.95453 2776909.0 
 308.00125 53942956.0 
 376.03964 3704219.0 
@@ -3274,7 +3274,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3283,7 +3282,6 @@
 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3292,7 +3290,9 @@
 COMPOUND_NAME=Prometon_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -3313,7 +3313,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3322,7 +3321,6 @@
 SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3331,7 +3329,9 @@
 COMPOUND_NAME=Prometon_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -3358,7 +3358,6 @@
 
 BEGIN IONS
 SCANNUMBER=1328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H11N5O
@@ -3367,7 +3366,6 @@
 SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3376,14 +3374,15 @@
 COMPOUND_NAME=Pymetrozine
 RETENTION_TIME=1.373368
 PRECURSOR_MZ=218.1044
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 96.04461 383408.0 
 105.04506 15166273.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=3243
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H15NO2
@@ -3392,7 +3391,6 @@
 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3401,7 +3399,9 @@
 COMPOUND_NAME=Pyracarbolid
 RETENTION_TIME=4.72542
 PRECURSOR_MZ=218.1182
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.04956 222486.0 
 95.04928 559755.0 
 97.02871 2882447.0 
@@ -3414,7 +3414,6 @@
 
 BEGIN IONS
 SCANNUMBER=3684
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H13N3
@@ -3423,7 +3422,6 @@
 SMILES=Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3432,7 +3430,9 @@
 COMPOUND_NAME=Pyrimethanil
 RETENTION_TIME=5.598423
 PRECURSOR_MZ=200.1186
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 269141.0 
 92.0498 1006183.0 
 93.0575 798806.0 
@@ -3480,7 +3480,6 @@
 
 BEGIN IONS
 SCANNUMBER=10159
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H19NO3
@@ -3489,7 +3488,6 @@
 SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3498,7 +3496,9 @@
 COMPOUND_NAME=Pyriproxyfen
 RETENTION_TIME=7.483148
 PRECURSOR_MZ=322.1441
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05465 1995486.0 
 95.04953 2794273.0 
 96.04461 57722984.0 
@@ -3524,7 +3524,6 @@
 
 BEGIN IONS
 SCANNUMBER=5448
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H19NO2
@@ -3533,7 +3532,6 @@
 SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3542,7 +3540,9 @@
 COMPOUND_NAME=Mepronil
 RETENTION_TIME=6.63015
 PRECURSOR_MZ=270.1492
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05465 4818532.0 
 107.04936 268915.0 
 108.0449 232011.0 
@@ -3555,7 +3555,6 @@
 
 BEGIN IONS
 SCANNUMBER=3190
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H35NO2
@@ -3564,7 +3563,6 @@
 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3573,7 +3571,9 @@
 COMPOUND_NAME=Spiroxamine_2
 RETENTION_TIME=4.628222
 PRECURSOR_MZ=298.2747
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 100.11219 10585697.0 
 102.09142 415934.0 
 126.12786 286929.0 
@@ -3582,7 +3582,6 @@
 
 BEGIN IONS
 SCANNUMBER=8797
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H24N3OCl
@@ -3591,7 +3590,6 @@
 SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3600,7 +3598,9 @@
 COMPOUND_NAME=Tebufenpyrad
 RETENTION_TIME=7.223254
 PRECURSOR_MZ=334.1692
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.01088 682936.0 
 91.05441 694638.0 
 105.0702 2926113.0 
@@ -3622,7 +3622,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3631,7 +3630,6 @@
 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3640,7 +3638,9 @@
 COMPOUND_NAME=Terbumeton_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -3661,7 +3661,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -3670,7 +3669,6 @@
 SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3679,7 +3677,9 @@
 COMPOUND_NAME=Terbumeton_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -3706,7 +3706,6 @@
 
 BEGIN IONS
 SCANNUMBER=4753
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H16N3O2Cl
@@ -3715,7 +3714,6 @@
 SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3724,7 +3722,9 @@
 COMPOUND_NAME=Triadimefon
 RETENTION_TIME=6.495691
 PRECURSOR_MZ=294.101
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 220380.0 
 93.03366 110759.0 
 94.04145 226678.0 
@@ -3763,7 +3763,6 @@
 
 BEGIN IONS
 SCANNUMBER=8085
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H19N2O4F3
@@ -3772,7 +3771,6 @@
 SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3781,7 +3779,9 @@
 COMPOUND_NAME=Trifloxystrobin
 RETENTION_TIME=7.117416
 PRECURSOR_MZ=409.1378
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03905 311273.0 
 91.05465 552137.0 
 105.07049 281496.0 
@@ -3806,7 +3806,6 @@
 
 BEGIN IONS
 SCANNUMBER=7511
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H16Cl3NO2
@@ -3815,7 +3814,6 @@
 SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3824,7 +3822,9 @@
 COMPOUND_NAME=Zoxamide
 RETENTION_TIME=7.042906
 PRECURSOR_MZ=336.0327
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99966 189624.0 
 158.97681 2350836.0 
 160.99211 84080.0 
@@ -3836,7 +3836,6 @@
 
 BEGIN IONS
 SCANNUMBER=10658
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H8NOCl2F
@@ -3845,7 +3844,6 @@
 SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3854,7 +3852,9 @@
 COMPOUND_NAME=Quinoxyfen
 RETENTION_TIME=7.693292
 PRECURSOR_MZ=308.0046
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.04024 951160.0 
 123.00003 519051.0 
 123.03591 2234640.0 
@@ -3887,7 +3887,6 @@
 
 BEGIN IONS
 SCANNUMBER=10564
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C23H22O6
@@ -3896,7 +3895,6 @@
 SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -3905,7 +3903,9 @@
 COMPOUND_NAME=Rotenone
 RETENTION_TIME=7.674882
 PRECURSOR_MZ=395.1498
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 20240.0 
 94.04169 8976.0 
 95.04953 15733.0 
@@ -4028,7 +4028,6 @@
 
 BEGIN IONS
 SCANNUMBER=2214
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -4037,7 +4036,6 @@
 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4046,7 +4044,9 @@
 COMPOUND_NAME=Secbumeton_1
 RETENTION_TIME=3.185351
 PRECURSOR_MZ=226.1667
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 254026.0 
 85.07622 1248785.0 
 86.03511 7693232.0 
@@ -4067,7 +4067,6 @@
 
 BEGIN IONS
 SCANNUMBER=2376
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5O
@@ -4076,7 +4075,6 @@
 SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4085,7 +4083,9 @@
 COMPOUND_NAME=Secbumeton_2
 RETENTION_TIME=3.288845
 PRECURSOR_MZ=226.1663
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 203704.0 
 85.07622 1795800.0 
 86.03511 4360152.0 
@@ -4112,7 +4112,6 @@
 
 BEGIN IONS
 SCANNUMBER=3100
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H35NO2
@@ -4121,7 +4120,6 @@
 SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4130,7 +4128,9 @@
 COMPOUND_NAME=Spiroxamine_1
 RETENTION_TIME=4.508498
 PRECURSOR_MZ=298.2746
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 100.11219 3396827.0 
 102.09142 137060.0 
 126.12786 85740.0 
@@ -4139,7 +4139,6 @@
 
 BEGIN IONS
 SCANNUMBER=6504
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H6N2OS2
@@ -4148,7 +4147,6 @@
 SMILES=CSC(=O)c1cccc2c1snn2
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4157,7 +4155,9 @@
 COMPOUND_NAME=Acibenzolar-S-methyl
 RETENTION_TIME=7.209623
 PRECURSOR_MZ=210.9997
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.96726 85952.0 
 91.05441 657143.0 
 95.04928 118440.0 
@@ -4181,7 +4181,6 @@
 
 BEGIN IONS
 SCANNUMBER=3267
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H24N4O3S
@@ -4190,7 +4189,6 @@
 SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4199,7 +4197,9 @@
 COMPOUND_NAME=Bupirimate
 RETENTION_TIME=6.076324
 PRECURSOR_MZ=317.1649
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.07153 235598.0 
 93.07003 108137.0 
 95.06072 255743.0 
@@ -4259,7 +4259,6 @@
 
 BEGIN IONS
 SCANNUMBER=5627
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H23N3OS
@@ -4268,7 +4267,6 @@
 SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4277,7 +4275,9 @@
 COMPOUND_NAME=Buprofezin
 RETENTION_TIME=7.028851
 PRECURSOR_MZ=306.1638
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.06017 3955916.0 
 95.04928 722739.0 
 102.03746 765607.0 
@@ -4289,7 +4289,6 @@
 
 BEGIN IONS
 SCANNUMBER=2650
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H13NO2S
@@ -4298,7 +4297,6 @@
 SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4307,7 +4305,9 @@
 COMPOUND_NAME=Carboxin
 RETENTION_TIME=5.514598
 PRECURSOR_MZ=236.0745
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.99005 83162.0 
 89.00569 35962.0 
 92.0498 113299.0 
@@ -4333,7 +4333,6 @@
 
 BEGIN IONS
 SCANNUMBER=4128
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H26NO3ClS
@@ -4342,7 +4341,6 @@
 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4351,7 +4349,9 @@
 COMPOUND_NAME=Clethodim_1
 RETENTION_TIME=6.687163
 PRECURSOR_MZ=360.1401
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.0422 26517.0 
 91.05441 49957.0 
 92.04956 6055.0 
@@ -4449,7 +4449,6 @@
 
 BEGIN IONS
 SCANNUMBER=7016
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H26NO3ClS
@@ -4458,7 +4457,6 @@
 SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4467,7 +4465,9 @@
 COMPOUND_NAME=Clethodim_2
 RETENTION_TIME=7.277172
 PRECURSOR_MZ=360.1401
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.0422 98238.0 
 91.05464 171745.0 
 93.05774 38046.0 
@@ -4540,7 +4540,6 @@
 
 BEGIN IONS
 SCANNUMBER=1358
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C6H8N5O2ClS
@@ -4549,7 +4548,6 @@
 SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4558,7 +4556,9 @@
 COMPOUND_NAME=Clothianidin
 RETENTION_TIME=2.767634
 PRECURSOR_MZ=250.0162
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.01702 68898.0 
 131.96729 1556136.0 
 146.97801 24619.0 
@@ -4575,7 +4575,6 @@
 
 BEGIN IONS
 SCANNUMBER=4651
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H13N4O2ClS
@@ -4584,7 +4583,6 @@
 SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4593,7 +4591,9 @@
 COMPOUND_NAME=Cyazofamid
 RETENTION_TIME=6.824718
 PRECURSOR_MZ=325.0526
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 108.01175 7160721.0 
 216.03249 215458.0 
 217.0407 634975.0 
@@ -4612,7 +4612,6 @@
 
 BEGIN IONS
 SCANNUMBER=2873
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H9N4OCl2F3S
@@ -4621,7 +4620,6 @@
 SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4630,7 +4628,9 @@
 COMPOUND_NAME=Ethiprole
 RETENTION_TIME=5.828761
 PRECURSOR_MZ=396.991
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 212.94865 522963.0 
 227.9595 466048.0 
 240.95441 720208.0 
@@ -4646,7 +4646,6 @@
 
 BEGIN IONS
 SCANNUMBER=3176
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H18O5S
@@ -4655,7 +4654,6 @@
 SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4664,7 +4662,9 @@
 COMPOUND_NAME=Ethofumesate
 RETENTION_TIME=6.01901
 PRECURSOR_MZ=287.0957
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 121.06523 2086509.0 
 149.09618 158152.0 
 161.0601 278315.0 
@@ -4679,7 +4679,6 @@
 
 BEGIN IONS
 SCANNUMBER=4022
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H17N3OS
@@ -4688,7 +4687,6 @@
 SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4697,7 +4695,9 @@
 COMPOUND_NAME=Fenamidone
 RETENTION_TIME=6.626915
 PRECURSOR_MZ=312.1172
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 32114948.0 
 103.05439 9639649.0 
 104.04984 654872.0 
@@ -4725,7 +4725,6 @@
 
 BEGIN IONS
 SCANNUMBER=3428
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H4N4OCl2F6S
@@ -4734,7 +4733,6 @@
 SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4743,7 +4741,9 @@
 COMPOUND_NAME=Fipronil
 RETENTION_TIME=6.367518
 PRECURSOR_MZ=436.9474
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.96982 4313.0 
 113.00444 3712.0 
 113.98832 5133.0 
@@ -4792,7 +4792,6 @@
 
 BEGIN IONS
 SCANNUMBER=3663
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13N3O2F4S
@@ -4801,7 +4800,6 @@
 SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4810,7 +4808,9 @@
 COMPOUND_NAME=Flufenacet
 RETENTION_TIME=6.476889
 PRECURSOR_MZ=364.0744
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 124.05603 201655.0 
 152.0509 5487354.0 
 152.08713 528888.0 
@@ -4820,7 +4820,6 @@
 
 BEGIN IONS
 SCANNUMBER=7986
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H21N2O2ClS
@@ -4829,7 +4828,6 @@
 SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4838,7 +4836,9 @@
 COMPOUND_NAME=Hexythiazox
 RETENTION_TIME=7.46046
 PRECURSOR_MZ=353.1096
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.0543 1419536.0 
 116.06212 1728574.0 
 117.05739 141175.0 
@@ -4861,7 +4861,6 @@
 
 BEGIN IONS
 SCANNUMBER=6090
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H14N2O2S
@@ -4870,7 +4869,6 @@
 SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4879,7 +4877,9 @@
 COMPOUND_NAME=Mefenacet
 RETENTION_TIME=7.143147
 PRECURSOR_MZ=299.0857
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 4904942.0 
 93.07003 396728.0 
 95.04928 309109.0 
@@ -4894,7 +4894,6 @@
 
 BEGIN IONS
 SCANNUMBER=1880
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H13NO7S
@@ -4903,7 +4902,6 @@
 SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4912,7 +4910,9 @@
 COMPOUND_NAME=Mesotrione
 RETENTION_TIME=4.438974
 PRECURSOR_MZ=340.0492
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 20384.0 
 94.02896 22521.0 
 95.01298 42541.0 
@@ -4938,7 +4938,6 @@
 
 BEGIN IONS
 SCANNUMBER=2365
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H21N5OS
@@ -4947,7 +4946,6 @@
 SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4956,7 +4954,9 @@
 COMPOUND_NAME=Methoprotryne
 RETENTION_TIME=4.953537
 PRECURSOR_MZ=272.1545
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.03273 1224280.0 
 103.03277 469421.0 
 108.05575 1098439.0 
@@ -4976,7 +4976,6 @@
 
 BEGIN IONS
 SCANNUMBER=1932
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H14N4OS
@@ -4985,7 +4984,6 @@
 SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -4994,7 +4992,9 @@
 COMPOUND_NAME=Metribuzin
 RETENTION_TIME=4.458099
 PRECURSOR_MZ=215.0965
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.08886 22454.0 
 87.00137 169483.0 
 88.00926 84542.0 
@@ -5061,7 +5061,6 @@
 
 BEGIN IONS
 SCANNUMBER=2407
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5S
@@ -5070,7 +5069,6 @@
 SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5079,7 +5077,9 @@
 COMPOUND_NAME=Prometryne
 RETENTION_TIME=4.990861
 PRECURSOR_MZ=242.1439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 4457818.0 
 91.03273 8009682.0 
 96.05572 6069758.0 
@@ -5099,7 +5099,6 @@
 
 BEGIN IONS
 SCANNUMBER=8415
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H25N2OClS
@@ -5108,7 +5107,6 @@
 SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5117,7 +5115,9 @@
 COMPOUND_NAME=Pyridaben
 RETENTION_TIME=7.556859
 PRECURSOR_MZ=365.1459
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 147.11726 1746679.0 
 309.0834 39061400.0 
 365.14478 6893662.0 
@@ -5125,7 +5125,6 @@
 
 BEGIN IONS
 SCANNUMBER=1608
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H15N5S
@@ -5134,7 +5133,6 @@
 SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5143,7 +5141,9 @@
 COMPOUND_NAME=Simetryn
 RETENTION_TIME=3.75983
 PRECURSOR_MZ=214.1124
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.03273 299056.0 
 96.05597 10435853.0 
 102.03746 159989.0 
@@ -5160,7 +5160,6 @@
 
 BEGIN IONS
 SCANNUMBER=2110
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H10N4O3Cl2F2S
@@ -5169,7 +5168,6 @@
 SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5178,7 +5176,9 @@
 COMPOUND_NAME=Sulfentrazone
 RETENTION_TIME=4.825635
 PRECURSOR_MZ=386.99
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.03084 36986.0 
 109.9793 24541.0 
 111.99506 13105.0 
@@ -5231,7 +5231,6 @@
 
 BEGIN IONS
 SCANNUMBER=2407
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H19N5S
@@ -5240,7 +5239,6 @@
 SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5249,7 +5247,9 @@
 COMPOUND_NAME=Terbutryn
 RETENTION_TIME=4.990861
 PRECURSOR_MZ=242.1439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.05116 4457818.0 
 91.03273 8009682.0 
 96.05572 6069758.0 
@@ -5269,7 +5269,6 @@
 
 BEGIN IONS
 SCANNUMBER=1232
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H7N3S
@@ -5278,7 +5277,6 @@
 SMILES=c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5287,7 +5285,9 @@
 COMPOUND_NAME=Thiabendazole
 RETENTION_TIME=2.44406
 PRECURSOR_MZ=202.0437
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 482307.0 
 131.06062 3699935.0 
 143.06068 408061.0 
@@ -5299,7 +5299,6 @@
 
 BEGIN IONS
 SCANNUMBER=1685
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C10H9N4ClS
@@ -5308,7 +5307,6 @@
 SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5317,7 +5315,9 @@
 COMPOUND_NAME=Thiacloprid
 RETENTION_TIME=4.159843
 PRECURSOR_MZ=253.0315
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 90.03403 1177314.0 
 91.04182 256154.0 
 98.99973 1052050.0 
@@ -5328,7 +5328,6 @@
 
 BEGIN IONS
 SCANNUMBER=1108
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C8H10N5O3ClS
@@ -5337,7 +5336,6 @@
 SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5346,7 +5344,9 @@
 COMPOUND_NAME=Thiamethoxam
 RETENTION_TIME=2.35524
 PRECURSOR_MZ=292.0273
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 131.96729 856494.0 
 174.9729 61417.0 
 180.04681 65222.0 
@@ -5361,7 +5361,6 @@
 
 BEGIN IONS
 SCANNUMBER=2638
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H7N3S
@@ -5370,7 +5369,6 @@
 SMILES=Cc1cccc2c1n1cnnc1s2
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5379,7 +5377,9 @@
 COMPOUND_NAME=Tricyclazole
 RETENTION_TIME=5.514598
 PRECURSOR_MZ=190.0439
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 1103195.0 
 109.01101 3220386.0 
 119.06059 619856.0 
@@ -5394,7 +5394,6 @@
 
 BEGIN IONS
 SCANNUMBER=2801
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H12N2OCl2
@@ -5403,7 +5402,6 @@
 SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5412,7 +5410,9 @@
 COMPOUND_NAME=Fenarimol
 RETENTION_TIME=6.876775
 PRECURSOR_MZ=331.0412
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 129.01041 62692.0 
 138.99483 4713270.0 
 139.00581 348352.0 
@@ -5477,7 +5477,6 @@
 
 BEGIN IONS
 SCANNUMBER=3202
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H17N4Cl
@@ -5486,7 +5485,6 @@
 SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5495,7 +5493,9 @@
 COMPOUND_NAME=Fenbuconazole
 RETENTION_TIME=7.045859
 PRECURSOR_MZ=337.1223
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 491858.0 
 91.05441 1708709.0 
 103.05439 763259.0 
@@ -5509,7 +5509,6 @@
 
 BEGIN IONS
 SCANNUMBER=3422
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H8N5OCl2F
@@ -5518,7 +5517,6 @@
 SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5527,7 +5525,9 @@
 COMPOUND_NAME=Fluquinconazole
 RETENTION_TIME=7.093534
 PRECURSOR_MZ=376.0173
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 108.02471 848273.0 
 123.99523 983397.0 
 126.03514 85852.0 
@@ -5554,7 +5554,6 @@
 
 BEGIN IONS
 SCANNUMBER=1408
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H13N3OF2
@@ -5563,7 +5562,6 @@
 SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5572,7 +5570,9 @@
 COMPOUND_NAME=Flutriafol
 RETENTION_TIME=5.240544
 PRECURSOR_MZ=302.1111
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 109.04492 5549990.0 
 113.03991 603136.0 
 123.02199 197823.0 
@@ -5588,7 +5588,6 @@
 
 BEGIN IONS
 SCANNUMBER=1202
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H8N2O
@@ -5597,7 +5596,6 @@
 SMILES=c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5606,7 +5604,9 @@
 COMPOUND_NAME=Fuberidazole
 RETENTION_TIME=2.456748
 PRECURSOR_MZ=185.0715
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 92.0498 2714348.0 
 103.05439 924742.0 
 118.05279 1356359.0 
@@ -5626,7 +5626,6 @@
 
 BEGIN IONS
 SCANNUMBER=1619
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H18N3OCl
@@ -5635,7 +5634,6 @@
 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5644,7 +5642,9 @@
 COMPOUND_NAME=Cyproconazole_1
 RETENTION_TIME=6.138374
 PRECURSOR_MZ=292.122
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 111896.0 
 125.01532 6537308.0 
 138.99483 329090.0 
@@ -5653,7 +5653,6 @@
 
 BEGIN IONS
 SCANNUMBER=1786
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H18N3OCl
@@ -5662,7 +5661,6 @@
 SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5671,7 +5669,9 @@
 COMPOUND_NAME=Cyproconazole_2
 RETENTION_TIME=6.36811
 PRECURSOR_MZ=292.1225
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 144933.0 
 125.01532 8553550.0 
 138.99483 403028.0 
@@ -5680,7 +5680,6 @@
 
 BEGIN IONS
 SCANNUMBER=2657
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H19N3OCl2
@@ -5689,7 +5688,6 @@
 SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5698,7 +5696,9 @@
 COMPOUND_NAME=Diclobutrazol
 RETENTION_TIME=6.830443
 PRECURSOR_MZ=328.0983
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 485826.0 
 125.01532 529574.0 
 137.01562 496542.0 
@@ -5714,7 +5714,6 @@
 
 BEGIN IONS
 SCANNUMBER=4342
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H17N3O3Cl2
@@ -5723,7 +5722,6 @@
 SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5732,7 +5730,9 @@
 COMPOUND_NAME=Difenoconazole
 RETENTION_TIME=7.351549
 PRECURSOR_MZ=406.0727
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 129.07021 341601.0 
 139.00626 338485.0 
 141.01048 334473.0 
@@ -5750,7 +5750,6 @@
 
 BEGIN IONS
 SCANNUMBER=3119
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N3OCl2
@@ -5759,7 +5758,6 @@
 SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5768,7 +5766,9 @@
 COMPOUND_NAME=Diniconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=326.0832
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.0807 115189.0 
 110.0716 52760.0 
 123.00002 65949.0 
@@ -5825,7 +5825,6 @@
 
 BEGIN IONS
 SCANNUMBER=3124
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H13N3OClF
@@ -5834,7 +5833,6 @@
 SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5843,7 +5841,9 @@
 COMPOUND_NAME=Epoxiconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=330.0806
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05464 783917.0 
 101.03878 454726.0 
 113.01572 623551.0 
@@ -5860,7 +5860,6 @@
 
 BEGIN IONS
 SCANNUMBER=2581
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H15N3O2Cl2
@@ -5869,7 +5868,6 @@
 SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5878,7 +5876,9 @@
 COMPOUND_NAME=Etaconazole
 RETENTION_TIME=6.802904
 PRECURSOR_MZ=328.0626
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 480348.0 
 125.01532 599928.0 
 137.01562 455760.0 
@@ -5893,7 +5893,6 @@
 
 BEGIN IONS
 SCANNUMBER=1043
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H19N3O
@@ -5902,7 +5901,6 @@
 SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5911,7 +5909,9 @@
 COMPOUND_NAME=Ethirimol
 RETENTION_TIME=2.246086
 PRECURSOR_MZ=210.1608
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.07027 325229.0 
 95.06072 869968.0 
 95.08585 891568.0 
@@ -5948,7 +5948,6 @@
 
 BEGIN IONS
 SCANNUMBER=2543
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C14H17N3OCl2
@@ -5957,7 +5956,6 @@
 SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -5966,7 +5964,9 @@
 COMPOUND_NAME=Hexaconazole
 RETENTION_TIME=6.793731
 PRECURSOR_MZ=314.0833
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.05463 149487.0 
 123.00002 104704.0 
 125.0157 1580755.0 
@@ -5987,7 +5987,6 @@
 
 BEGIN IONS
 SCANNUMBER=3476
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C18H24N3OCl
@@ -5996,7 +5995,6 @@
 SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6005,7 +6003,9 @@
 COMPOUND_NAME=Ipconazole
 RETENTION_TIME=7.112235
 PRECURSOR_MZ=334.1694
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 79221.0 
 95.08585 152078.0 
 109.10148 351087.0 
@@ -6028,7 +6028,6 @@
 
 BEGIN IONS
 SCANNUMBER=3161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H22N3OCl
@@ -6037,7 +6036,6 @@
 SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6046,7 +6044,9 @@
 COMPOUND_NAME=Metconazole
 RETENTION_TIME=7.017605
 PRECURSOR_MZ=320.1538
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.08585 468079.0 
 107.08563 155599.0 
 125.01532 7873925.0 
@@ -6064,7 +6064,6 @@
 
 BEGIN IONS
 SCANNUMBER=1883
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H12N2OClF
@@ -6073,7 +6072,6 @@
 SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6082,7 +6080,9 @@
 COMPOUND_NAME=Nuarimol
 RETENTION_TIME=6.452959
 PRECURSOR_MZ=315.0705
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 113.03991 15277.0 
 123.02419 689099.0 
 123.03554 68936.0 
@@ -6146,7 +6146,6 @@
 
 BEGIN IONS
 SCANNUMBER=1764
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H20N3OCl
@@ -6155,7 +6154,6 @@
 SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6164,7 +6162,9 @@
 COMPOUND_NAME=Paclobutrazol
 RETENTION_TIME=6.358851
 PRECURSOR_MZ=294.1362
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.0807 394679.0 
 89.03882 144548.0 
 91.05441 100589.0 
@@ -6191,7 +6191,6 @@
 
 BEGIN IONS
 SCANNUMBER=2459
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H15N3Cl2
@@ -6200,7 +6199,6 @@
 SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6209,7 +6207,9 @@
 COMPOUND_NAME=Penconazole
 RETENTION_TIME=6.747501
 PRECURSOR_MZ=284.0724
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 102.04659 746383.0 
 122.99965 1405085.0 
 137.01562 2859486.0 
@@ -6219,7 +6219,6 @@
 
 BEGIN IONS
 SCANNUMBER=3131
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H17N3O2Cl2
@@ -6228,7 +6227,6 @@
 SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6237,7 +6235,9 @@
 COMPOUND_NAME=Propiconazole
 RETENTION_TIME=6.999194
 PRECURSOR_MZ=342.0777
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 122.99965 303053.0 
 158.97626 24240670.0 
 172.9556 1323126.0 
@@ -6247,7 +6247,6 @@
 
 BEGIN IONS
 SCANNUMBER=2993
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H22N3OCl
@@ -6256,7 +6255,6 @@
 SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6265,7 +6263,9 @@
 COMPOUND_NAME=Tebuconazole
 RETENTION_TIME=6.933391
 PRECURSOR_MZ=308.1532
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 78455.0 
 103.05439 150981.0 
 115.0543 806550.0 
@@ -6285,7 +6285,6 @@
 
 BEGIN IONS
 SCANNUMBER=1845
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C13H11N3OCl2F4
@@ -6294,7 +6293,6 @@
 SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6303,7 +6301,9 @@
 COMPOUND_NAME=Tetraconazole
 RETENTION_TIME=6.434036
 PRECURSOR_MZ=372.0302
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 115.05463 210733.0 
 149.01559 493803.0 
 150.02344 1143618.0 
@@ -6314,7 +6314,6 @@
 
 BEGIN IONS
 SCANNUMBER=2640
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C15H15N3OClF3
@@ -6323,7 +6322,6 @@
 SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6332,14 +6330,15 @@
 COMPOUND_NAME=Triflumizole
 RETENTION_TIME=6.821252
 PRECURSOR_MZ=346.094
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 278.05542 29552484.0 
 346.09351 955540.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=2549
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C17H20N3OCl
@@ -6348,7 +6347,6 @@
 SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6357,7 +6355,9 @@
 COMPOUND_NAME=Triticonazole
 RETENTION_TIME=6.793731
 PRECURSOR_MZ=318.1369
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03882 57349.0 
 91.05464 43853.0 
 95.04953 68354.0 
@@ -6421,7 +6421,6 @@
 
 BEGIN IONS
 SCANNUMBER=3229
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C43H69NO10
@@ -6430,7 +6429,6 @@
 SMILES=CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6439,7 +6437,9 @@
 COMPOUND_NAME=Spinetoram L
 RETENTION_TIME=6.970665
 PRECURSOR_MZ=760.5021
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.06505 76410.0 
 87.04429 159491.0 
 95.04928 101292.0 
@@ -6465,7 +6465,6 @@
 
 BEGIN IONS
 SCANNUMBER=3373
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C49H75NO13
@@ -6474,7 +6473,6 @@
 SMILES=CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6483,7 +6481,9 @@
 COMPOUND_NAME=Emamectin benzoate
 RETENTION_TIME=6.999389
 PRECURSOR_MZ=886.5328
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 95.04928 292923.0 
 98.06031 268499.0 
 108.08107 688810.0 
@@ -6499,7 +6499,6 @@
 
 BEGIN IONS
 SCANNUMBER=1283
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C20H33NO
@@ -6508,7 +6507,6 @@
 SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6517,7 +6515,9 @@
 COMPOUND_NAME=Fenpropimorph
 RETENTION_TIME=4.613603
 PRECURSOR_MZ=304.2642
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 1025363.0 
 98.09655 5764430.0 
 102.09142 427096.0 
@@ -6536,7 +6536,6 @@
 
 BEGIN IONS
 SCANNUMBER=4501
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H24O4Cl2
@@ -6545,7 +6544,6 @@
 SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6554,7 +6552,9 @@
 COMPOUND_NAME=Spirodiclofen
 RETENTION_TIME=7.279784
 PRECURSOR_MZ=411.1127
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 313.03357 548684.0 
 313.03952 12618725.0 
 411.11246 2380661.0 
@@ -6562,7 +6562,6 @@
 
 BEGIN IONS
 SCANNUMBER=2899
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C41H65NO10
@@ -6571,7 +6570,6 @@
 SMILES=CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6580,7 +6578,9 @@
 COMPOUND_NAME=Spinosad
 RETENTION_TIME=6.884336
 PRECURSOR_MZ=732.4695
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 85.06505 290872.0 
 95.08585 281431.0 
 97.06514 4107321.0 
@@ -6609,7 +6609,6 @@
 
 BEGIN IONS
 SCANNUMBER=1978
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C21H27NO5
@@ -6618,7 +6617,6 @@
 SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6627,7 +6625,9 @@
 COMPOUND_NAME=Spirotetramat
 RETENTION_TIME=6.637813
 PRECURSOR_MZ=374.1972
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 117.07031 3145654.0 
 119.08569 1788706.0 
 131.08598 559926.0 
@@ -6657,7 +6657,6 @@
 
 BEGIN IONS
 SCANNUMBER=2785
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C42H69NO10
@@ -6666,7 +6665,6 @@
 SMILES=CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6675,7 +6673,9 @@
 COMPOUND_NAME=Spinetoram J
 RETENTION_TIME=6.875065
 PRECURSOR_MZ=748.4996
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 87.04429 367892.0 
 95.04928 288081.0 
 97.06488 2777411.0 
@@ -6699,7 +6699,6 @@
 
 BEGIN IONS
 SCANNUMBER=1646
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C25H24N4F6
@@ -6708,7 +6707,6 @@
 SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6717,7 +6715,9 @@
 COMPOUND_NAME=Hydramethylnon
 RETENTION_TIME=6.67979
 PRECURSOR_MZ=495.1986
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.09703 592073.0 
 97.07668 1102254.0 
 102.04713 162761.0 
@@ -6770,7 +6770,6 @@
 
 BEGIN IONS
 SCANNUMBER=742
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H16N2O2
@@ -6779,7 +6778,6 @@
 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6788,7 +6786,9 @@
 COMPOUND_NAME=Aminocarb_1
 RETENTION_TIME=0.8035756
 PRECURSOR_MZ=209.129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.05733 176701.0 
 122.06016 1917070.0 
 136.07611 928093.0 
@@ -6798,7 +6798,6 @@
 
 BEGIN IONS
 SCANNUMBER=1198
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H16N2O2
@@ -6807,7 +6806,6 @@
 SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6816,7 +6814,9 @@
 COMPOUND_NAME=Aminocarb_2
 RETENTION_TIME=1.13997
 PRECURSOR_MZ=209.129
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 120.05733 247123.0 
 122.06016 2666029.0 
 136.07611 1253139.0 
@@ -6826,7 +6826,6 @@
 
 BEGIN IONS
 SCANNUMBER=687
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H20N2O2
@@ -6835,7 +6834,6 @@
 SMILES=CCCOC(=NCCCN(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6844,14 +6842,15 @@
 COMPOUND_NAME=Propamocarb_1
 RETENTION_TIME=0.7535679
 PRECURSOR_MZ=189.1603
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.0966 201548.0 
 102.05516 5038638.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=1108
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C9H20N2O2
@@ -6860,7 +6859,6 @@
 SMILES=CCCOC(=NCCCN(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6869,14 +6867,15 @@
 COMPOUND_NAME=Propamocarb_2
 RETENTION_TIME=1.081971
 PRECURSOR_MZ=189.1603
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 86.0966 107829.0 
 102.05516 2507023.0 
 END IONS
 
 BEGIN IONS
 SCANNUMBER=711
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15N3O2
@@ -6885,7 +6884,6 @@
 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6894,7 +6892,9 @@
 COMPOUND_NAME=Formetanate_1
 RETENTION_TIME=0.7730471
 PRECURSOR_MZ=222.1239
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 93.03365 1796.0 
 107.04935 1981.0 
 111.04435 82262.0 
@@ -6912,7 +6912,6 @@
 
 BEGIN IONS
 SCANNUMBER=1161
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C11H15N3O2
@@ -6921,7 +6920,6 @@
 SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6930,7 +6928,9 @@
 COMPOUND_NAME=Formetanate_2
 RETENTION_TIME=1.13043
 PRECURSOR_MZ=222.1239
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 91.05441 6330.0 
 93.03365 27201.0 
 107.04935 4024.0 
@@ -6950,7 +6950,6 @@
 
 BEGIN IONS
 SCANNUMBER=1328
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C12H18N2O2
@@ -6959,7 +6958,6 @@
 SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6968,7 +6966,9 @@
 COMPOUND_NAME=Mexacarbate
 RETENTION_TIME=1.682191
 PRECURSOR_MZ=223.1443
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 134.07283 2632951.0 
 136.07611 26036728.0 
 150.092 1572118.0 
@@ -6978,7 +6978,6 @@
 
 BEGIN IONS
 SCANNUMBER=3999
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C19H21N2OCl
@@ -6987,7 +6986,6 @@
 SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -6996,7 +6994,9 @@
 COMPOUND_NAME=Monceren
 RETENTION_TIME=7.14553
 PRECURSOR_MZ=329.1426
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 89.03881 550831.0 
 94.06543 635265.0 
 106.06545 446416.0 
@@ -7006,7 +7006,6 @@
 
 BEGIN IONS
 SCANNUMBER=2271
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H16N2O4
@@ -7015,7 +7014,6 @@
 SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -7024,7 +7022,9 @@
 COMPOUND_NAME=Desmedipham
 RETENTION_TIME=6.430396
 PRECURSOR_MZ=301.1192
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 136.03947 1773399.0 
 154.04993 1002798.0 
 182.08162 6480130.0 
@@ -7032,7 +7032,6 @@
 
 BEGIN IONS
 SCANNUMBER=2458
-PRECURSORTYPE=[M+H]+
 IONMODE=Positive
 SPECTRUMTYPE=Centroid
 FORMULA=C16H16N2O4
@@ -7041,7 +7040,6 @@
 SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT=LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE=LC-ESI-Orbitrap
 IONIZATION=ESI+
 LICENSE=CC BY-NC
 COMMENT=
@@ -7050,7 +7048,9 @@
 COMPOUND_NAME=Phenmedipham
 RETENTION_TIME=6.570995
 PRECURSOR_MZ=301.1185
-COLLISION_ENERGY=
+ADDUCT=[M+H]+
+COLLISION_ENERGY=
+INSTRUMENT_TYPE=LC-ESI-Orbitrap
 136.03947 2596929.0 
 168.06587 7038054.0 
 END IONS
--- a/test-data/convert/msp_out.msp	Thu May 18 13:24:40 2023 +0000
+++ b/test-data/convert/msp_out.msp	Thu May 25 09:06:58 2023 +0000
@@ -1,5 +1,4 @@
 SCANNUMBER: 1161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C4H10NO3PS
@@ -8,14 +7,15 @@
 SMILES: COP(=O)(N=C(O)C)SC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.09368    1128.0
 93.11512    1241.0
@@ -35,7 +35,6 @@
 173.5094    2353.0
 
 SCANNUMBER: 2257
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H11NO2
@@ -44,19 +43,19 @@
 SMILES: CN=C(Oc1cccc2c1cccc2)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 145.06491   1326147.0
 
 SCANNUMBER: 1516
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H16NO5P
@@ -65,14 +64,15 @@
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 112.074     102027.0
 112.07591   9070987.0
@@ -81,7 +81,6 @@
 238.08437   2973124.0
 
 SCANNUMBER: 1865
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO3PS2
@@ -90,14 +89,15 @@
 SMILES: CN=C(CSP(=S)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 88.0219     548446.0
 124.98233   183861.0
@@ -109,7 +109,6 @@
 230.00722   497851.0
 
 SCANNUMBER: 3852
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H22NO4Cl
@@ -118,14 +117,15 @@
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 114.05532   468862.0
 125.01571   886745.0
@@ -151,7 +151,6 @@
 301.06311   4060551.0
 
 SCANNUMBER: 1009
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C2H8NO2PS
@@ -160,14 +159,15 @@
 SMILES: COP(=O)(SC)N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 98.00042    37721.0
 109.98272   71172.0
@@ -175,7 +175,6 @@
 127.99321   75837.0
 
 SCANNUMBER: 1924
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H13O6P
@@ -184,14 +183,15 @@
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 99.04416    295529.0
 127.01563   1960973.0
@@ -199,7 +199,6 @@
 225.05209   101872.0
 
 SCANNUMBER: 1246
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO4PS
@@ -208,14 +207,15 @@
 SMILES: CN=C(CSP(=O)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 104.01654   86844.0
 124.98233   194375.0
@@ -224,7 +224,6 @@
 142.99275   4310988.0
 
 SCANNUMBER: 5447
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H20O6P2S3
@@ -233,14 +232,15 @@
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 124.98233   218400.0
 125.00596   124192.0
@@ -288,7 +288,6 @@
 387.9765    125383.0
 
 SCANNUMBER: 1625
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C4H8O4Cl3P
@@ -297,14 +296,15 @@
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 93.01007    104589.0
 97.00512    72293.0
@@ -312,7 +312,6 @@
 127.01563   3150219.0
 
 SCANNUMBER: 2002
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H18NO4PS2
@@ -321,21 +320,21 @@
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 118.03215   464396.0
 146.06366   10321336.0
 288.04907   1456244.0
 
 SCANNUMBER: 1209
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
@@ -344,14 +343,15 @@
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
 106.03234   330646.0
@@ -364,7 +364,6 @@
 223.07454   90546.0
 
 SCANNUMBER: 4766
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H30N2O5S
@@ -373,14 +372,15 @@
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 90.03748    30498.0
 102.00096   69259.0
@@ -406,7 +406,6 @@
 195.04765   2265269.0
 
 SCANNUMBER: 1209
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
@@ -415,14 +414,15 @@
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
 106.03234   330646.0
@@ -435,7 +435,6 @@
 223.07454   90546.0
 
 SCANNUMBER: 4928
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H26N2O5S
@@ -444,14 +443,15 @@
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
 87.02665    170322.0
 90.03748    426298.0
@@ -504,7 +504,6 @@
 195.04765   11849349.0
 
 SCANNUMBER: 3333
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N3OS
@@ -513,14 +512,15 @@
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     456372.0
 109.01102   367319.0
@@ -532,7 +532,6 @@
 165.04836   9598566.0
 
 SCANNUMBER: 1984
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H16N4OS
@@ -541,14 +540,15 @@
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 88.0219     230604.0
 89.01719    2030070.0
@@ -561,7 +561,6 @@
 172.09081   12592908.0
 
 SCANNUMBER: 2185
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H8N4OS
@@ -570,14 +569,15 @@
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.04957    154355.0
 94.0652     188105.0
@@ -588,7 +588,6 @@
 127.99126   615346.0
 
 SCANNUMBER: 2307
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
@@ -597,14 +596,15 @@
 SMILES: CCSCc1ccccc1OC(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    42106.0
 105.04477   32913.0
@@ -614,7 +614,6 @@
 147.93529   2678.0
 
 SCANNUMBER: 2724
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
@@ -623,14 +622,15 @@
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 121.06488   799606.0
 122.07284   96691.0
@@ -638,7 +638,6 @@
 226.08951   145633.0
 
 SCANNUMBER: 1753
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO3
@@ -647,14 +646,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05442    804154.0
 95.04929    737907.0
@@ -668,7 +668,6 @@
 147.08089   104307.0
 
 SCANNUMBER: 4866
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N2O2Cl
@@ -677,14 +676,15 @@
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 94.04169    27706.0
 98.99973    58512.0
@@ -722,7 +722,6 @@
 249.18484   96150.0
 
 SCANNUMBER: 2586
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13N2OCl
@@ -731,14 +730,15 @@
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 89.03883    57032.0
 95.04929    125786.0
@@ -756,7 +756,6 @@
 168.02145   83345.0
 
 SCANNUMBER: 2273
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H22N2O
@@ -765,14 +764,15 @@
 SMILES: CN(C(=NC1CCCCCCC1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.07108    1303776.0
 111.11694   18709.0
@@ -780,7 +780,6 @@
 147.93768   15209.0
 
 SCANNUMBER: 3582
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H21NO4
@@ -789,14 +788,15 @@
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 152.07103   98482.0
 180.06563   117586.0
@@ -807,7 +807,6 @@
 268.15411   115526.0
 
 SCANNUMBER: 5619
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H9N2O2ClF2
@@ -816,21 +815,21 @@
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 141.01498   340685.0
 158.04167   9035608.0
 311.03952   2283440.0
 
 SCANNUMBER: 3192
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2OCl2
@@ -839,14 +838,15 @@
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 123.99487   30141.0
 125.00295   82231.0
@@ -858,7 +858,6 @@
 187.96654   38425.0
 
 SCANNUMBER: 1320
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
@@ -867,14 +866,15 @@
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    26554.0
 123.04434   805609.0
@@ -884,7 +884,6 @@
 224.12801   18664.0
 
 SCANNUMBER: 1667
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
@@ -893,14 +892,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 109.02843   576717.0
 167.07042   2075283.0
@@ -908,7 +908,6 @@
 224.12801   22894.0
 
 SCANNUMBER: 2735
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
@@ -917,14 +916,15 @@
 SMILES: CCC(c1ccccc1OC(=NC)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 95.04929    2304002.0
 151.1118    339052.0
@@ -933,7 +933,6 @@
 208.15242   67196.0
 
 SCANNUMBER: 7794
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H11N2O3ClF6
@@ -942,14 +941,15 @@
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 140.03102   198040.0
 141.01498   8731300.0
@@ -962,7 +962,6 @@
 409.68002   103253.0
 
 SCANNUMBER: 1879
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N2OF3
@@ -971,14 +970,15 @@
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 133.02617   72647.0
 140.03056   412576.0
@@ -996,7 +996,6 @@
 192.06305   82452.0
 
 SCANNUMBER: 3521
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H10N3OCl
@@ -1005,14 +1004,15 @@
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.04498    1144138.0
 94.06544    222850.0
@@ -1022,7 +1022,6 @@
 155.00107   2962225.0
 
 SCANNUMBER: 1109
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO4
@@ -1031,14 +1030,15 @@
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 135.08051   61121.0
 163.07562   1270756.0
@@ -1049,7 +1049,6 @@
 238.10802   398788.0
 
 SCANNUMBER: 7519
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O7ClF3
@@ -1058,14 +1057,15 @@
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
 104.04956   303700.0
 127.04175   99545.0
@@ -1107,7 +1107,6 @@
 223.01553   87858.0
 
 SCANNUMBER: 3798
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H28N2O3
@@ -1116,14 +1115,15 @@
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 116.07085   2061421.0
 117.10262   213026.0
@@ -1136,7 +1136,6 @@
 321.21719   658523.0
 
 SCANNUMBER: 2221
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O
@@ -1145,14 +1144,15 @@
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 91.05442    804905.0
 92.04957    254047.0
@@ -1183,7 +1183,6 @@
 165.10242   74899.0
 
 SCANNUMBER: 3991
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2O2Cl2
@@ -1192,14 +1191,15 @@
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 123.99524   160993.0
 125.00295   934482.0
@@ -1220,7 +1220,6 @@
 216.99352   182540.0
 
 SCANNUMBER: 2948
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Br
@@ -1229,14 +1228,15 @@
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 90.03403    60649.0
 91.04183    2389714.0
@@ -1255,7 +1255,6 @@
 226.98169   352678.0
 
 SCANNUMBER: 2345
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Cl
@@ -1264,14 +1263,15 @@
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.03403    245033.0
 91.04183    266487.0
@@ -1291,7 +1291,6 @@
 183.03224   448058.0
 
 SCANNUMBER: 6056
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
@@ -1300,14 +1299,15 @@
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 88.03963    3398675.0
 116.07085   7870537.0
@@ -1315,7 +1315,6 @@
 302.13986   4154405.0
 
 SCANNUMBER: 1173
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H12N2O
@@ -1324,14 +1323,15 @@
 SMILES: CN(C(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 90.94795    13666.0
 92.04957    465012.0
@@ -1343,7 +1343,6 @@
 120.04464   89335.0
 
 SCANNUMBER: 2001
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2
@@ -1352,14 +1351,15 @@
 SMILES: CN=C(Oc1ccccc1C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 95.04929    1741248.0
 137.09615   1255669.0
@@ -1367,7 +1367,6 @@
 194.11743   393850.0
 
 SCANNUMBER: 8910
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H18N3O4Cl
@@ -1376,14 +1375,15 @@
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 162.0554    983545.0
 163.06332   1950324.0
@@ -1398,7 +1398,6 @@
 388.10776   6476718.0
 
 SCANNUMBER: 3358
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
@@ -1407,14 +1406,15 @@
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     933541.0
 93.0575     170423.0
@@ -1426,7 +1426,6 @@
 137.07117   1760320.0
 
 SCANNUMBER: 3451
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
@@ -1435,14 +1434,15 @@
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04957    227079.0
 93.0575     48287.0
@@ -1454,7 +1454,6 @@
 137.07117   494688.0
 
 SCANNUMBER: 6489
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16NOClS
@@ -1463,21 +1462,21 @@
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 89.03883    1114558.0
 98.99973    585236.0
 125.01533   28327212.0
 
 SCANNUMBER: 5946
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H10N2O3ClF3
@@ -1486,14 +1485,15 @@
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 113.01541   658622.0
 129.01042   138249.0
@@ -1504,7 +1504,6 @@
 178.04784   200379.0
 
 SCANNUMBER: 3629
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13NO2
@@ -1513,14 +1512,15 @@
 SMILES: CC(OC(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 91.05442    8291.0
 93.0575     2806.0
@@ -1537,7 +1537,6 @@
 152.0343    3135.0
 
 SCANNUMBER: 1562
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO3
@@ -1546,14 +1545,15 @@
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.03366    11976.0
 111.04436   1112660.0
@@ -1563,7 +1563,6 @@
 210.11256   38244.0
 
 SCANNUMBER: 4942
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2OCl2
@@ -1572,14 +1571,15 @@
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 88.11217    614563.0
 114.09161   31817.0
@@ -1595,7 +1595,6 @@
 187.96652   106090.0
 
 SCANNUMBER: 1410
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H18N4O2
@@ -1604,14 +1603,15 @@
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.07622    1062158.0
 94.05271    17085.0
@@ -1631,7 +1631,6 @@
 195.16029   68565.0
 
 SCANNUMBER: 3089
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
@@ -1640,21 +1639,21 @@
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 109.0651    1911986.0
 151.1118    3833728.0
 208.13309   173991.0
 
 SCANNUMBER: 2984
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H17N5S
@@ -1663,14 +1662,15 @@
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    494786.0
 91.03273    2410460.0
@@ -1689,7 +1689,6 @@
 228.12772   94575.0
 
 SCANNUMBER: 7002
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O5
@@ -1698,14 +1697,15 @@
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
 120.04499   298934.0
 129.04543   475852.0
@@ -1755,7 +1755,6 @@
 372.10004   167044.0
 
 SCANNUMBER: 7850
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H23NO3
@@ -1764,14 +1763,15 @@
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05441    11560916.0
 105.0702    367839.0
@@ -1783,7 +1783,6 @@
 148.11217   23207426.0
 
 SCANNUMBER: 6328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H12N2OCl2
@@ -1792,14 +1791,15 @@
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 96.04461    588528.0
 111.99506   131288.0
@@ -1830,7 +1830,6 @@
 307.06335   2958245.0
 
 SCANNUMBER: 2756
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2O3
@@ -1839,14 +1838,15 @@
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.07622    86855.0
 100.07591   86451.0
@@ -1862,7 +1862,6 @@
 237.12401   187935.0
 
 SCANNUMBER: 6914
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H14N3O3Cl2F3
@@ -1871,14 +1870,15 @@
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
 87.03558    102938.0
 92.03108    108928.0
@@ -1957,7 +1957,6 @@
 345.99677   2618042.0
 
 SCANNUMBER: 5260
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H14N5O2BrCl2
@@ -1966,14 +1965,15 @@
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 283.92297   5735542.0
 450.93774   4907420.0
@@ -1981,7 +1981,6 @@
 481.97949   1501231.0
 
 SCANNUMBER: 9818
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H8N4Cl2
@@ -1990,14 +1989,15 @@
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 92.0498     44376.0
 102.03414   382179.0
@@ -2006,7 +2006,6 @@
 138.01057   2494447.0
 
 SCANNUMBER: 5584
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3
@@ -2015,14 +2014,15 @@
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.03882    250501.0
 91.05441    2917894.0
@@ -2094,7 +2094,6 @@
 226.13422   16374867.0
 
 SCANNUMBER: 614
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
@@ -2103,14 +2102,15 @@
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 85.05116    569181.0
 108.05576   364390.0
@@ -2123,7 +2123,6 @@
 167.10403   54669.0
 
 SCANNUMBER: 946
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
@@ -2132,14 +2131,15 @@
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.05095    323769.0
 100.08693   5287.0
@@ -2155,7 +2155,6 @@
 167.10403   33800.0
 
 SCANNUMBER: 7508
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H22N2O3
@@ -2164,14 +2163,15 @@
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 89.03882    267042.0
 91.05465    1177860.0
@@ -2200,7 +2200,6 @@
 223.09956   719508.0
 
 SCANNUMBER: 11226
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H22N2O
@@ -2209,14 +2208,15 @@
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    199112.0
 103.05439   73599.0
@@ -2234,7 +2234,6 @@
 161.13255   3701806.0
 
 SCANNUMBER: 5614
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17NO2Cl2
@@ -2243,14 +2242,15 @@
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.01299    111399.0
 97.10134    4001007.0
@@ -2260,7 +2260,6 @@
 302.0708    49250.0
 
 SCANNUMBER: 10879
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C24H27N3O4
@@ -2269,14 +2268,15 @@
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
 91.04206    117996.0
 91.05465    106024.0
@@ -2370,7 +2370,6 @@
 366.14682   271014.0
 
 SCANNUMBER: 1609
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H6N3OF3
@@ -2379,14 +2378,15 @@
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 98.04052    1513015.0
 101.01998   130358.0
@@ -2412,7 +2412,6 @@
 203.04269   761411.0
 
 SCANNUMBER: 7721
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H16N4O5ClF
@@ -2421,14 +2420,15 @@
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
 90.03426    262008.0
 93.0339     81235.0
@@ -2517,7 +2517,6 @@
 383.03424   104628.0
 
 SCANNUMBER: 3979
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H16NO2F3
@@ -2526,14 +2525,15 @@
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 111.04436   4020810.0
 121.03985   3392917.0
@@ -2549,7 +2549,6 @@
 262.06796   878870.0
 
 SCANNUMBER: 3970
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
@@ -2558,19 +2557,19 @@
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 95.01299    22120298.0
 
 SCANNUMBER: 2732
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H14N2OCl2
@@ -2579,14 +2578,15 @@
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 102.04659   83349.0
 109.0761    370634.0
@@ -2607,7 +2607,6 @@
 255.00883   411510.0
 
 SCANNUMBER: 2109
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N5O2Cl
@@ -2616,14 +2615,15 @@
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
 99.05553    45726.0
 105.04505   49039.0
@@ -2663,7 +2663,6 @@
 209.05885   3531093.0
 
 SCANNUMBER: 7168
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22NO4Cl
@@ -2672,14 +2671,15 @@
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 204.10207   530532.0
 328.11053   16472820.0
@@ -2688,7 +2688,6 @@
 412.13226   2828841.0
 
 SCANNUMBER: 7089
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3
@@ -2697,14 +2696,15 @@
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
 89.03882    517274.0
 90.03403    2492239.0
@@ -2810,7 +2810,6 @@
 224.119     13923746.0
 
 SCANNUMBER: 1471
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N4O3
@@ -2819,14 +2818,15 @@
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 87.07939    212770.0
 100.0872    147065.0
@@ -2843,7 +2843,6 @@
 203.11415   399504.0
 
 SCANNUMBER: 8648
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C24H16N4O2F6
@@ -2852,14 +2851,15 @@
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
 89.03882    112603.0
 92.0498     159120.0
@@ -2896,7 +2896,6 @@
 330.08609   207585.0
 
 SCANNUMBER: 3592
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H21NO4
@@ -2905,14 +2904,15 @@
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 91.05441    81742.0
 105.06991   446715.0
@@ -2940,7 +2940,6 @@
 220.13348   136200.0
 
 SCANNUMBER: 4181
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N4Cl
@@ -2949,14 +2948,15 @@
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    46919.0
 98.99973    29039.0
@@ -2978,7 +2978,6 @@
 178.04208   93247.0
 
 SCANNUMBER: 3029
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H18N2O4
@@ -2987,14 +2986,15 @@
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 102.05517   448694.0
 132.08089   139055.0
@@ -3005,7 +3005,6 @@
 279.13367   216370.0
 
 SCANNUMBER: 7968
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H16N3O2Cl3
@@ -3014,21 +3013,21 @@
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 265.95453   2776909.0
 308.00125   53942956.0
 376.03964   3704219.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3037,14 +3036,15 @@
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3064,7 +3064,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3073,14 +3072,15 @@
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3106,7 +3106,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 1328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N5O
@@ -3115,20 +3114,20 @@
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 96.04461    383408.0
 105.04506   15166273.0
 
 SCANNUMBER: 3243
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15NO2
@@ -3137,14 +3136,15 @@
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04956    222486.0
 95.04928    559755.0
@@ -3156,7 +3156,6 @@
 125.05998   14590636.0
 
 SCANNUMBER: 3684
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13N3
@@ -3165,14 +3164,15 @@
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
 91.05441    269141.0
 92.0498     1006183.0
@@ -3219,7 +3219,6 @@
 200.11862   13352280.0
 
 SCANNUMBER: 10159
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19NO3
@@ -3228,14 +3227,15 @@
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 91.05465    1995486.0
 95.04953    2794273.0
@@ -3260,7 +3260,6 @@
 199.07576   804230.0
 
 SCANNUMBER: 5448
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO2
@@ -3269,14 +3268,15 @@
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05465    4818532.0
 107.04936   268915.0
@@ -3288,7 +3288,6 @@
 136.03949   166339.0
 
 SCANNUMBER: 3190
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
@@ -3297,14 +3296,15 @@
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   10585697.0
 102.09142   415934.0
@@ -3312,7 +3312,6 @@
 144.13857   10367585.0
 
 SCANNUMBER: 8797
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
@@ -3321,14 +3320,15 @@
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 90.01088    682936.0
 91.05441    694638.0
@@ -3349,7 +3349,6 @@
 334.16821   933979.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3358,14 +3357,15 @@
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3385,7 +3385,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3394,14 +3393,15 @@
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3427,7 +3427,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 4753
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16N3O2Cl
@@ -3436,14 +3435,15 @@
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 91.05441    220380.0
 93.03366    110759.0
@@ -3481,7 +3481,6 @@
 197.073     124633.0
 
 SCANNUMBER: 8085
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19N2O4F3
@@ -3490,14 +3489,15 @@
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
 89.03905    311273.0
 91.05465    552137.0
@@ -3521,7 +3521,6 @@
 206.08214   362046.0
 
 SCANNUMBER: 7511
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16Cl3NO2
@@ -3530,14 +3529,15 @@
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 122.99966   189624.0
 158.97681   2350836.0
@@ -3548,7 +3548,6 @@
 203.99802   105210.0
 
 SCANNUMBER: 10658
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H8NOCl2F
@@ -3557,14 +3556,15 @@
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
 113.04024   951160.0
 123.00003   519051.0
@@ -3596,7 +3596,6 @@
 308.00415   16622164.0
 
 SCANNUMBER: 10564
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22O6
@@ -3605,14 +3604,15 @@
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
 91.05441    20240.0
 94.04169    8976.0
@@ -3734,7 +3734,6 @@
 377.13797   5836.0
 
 SCANNUMBER: 2214
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3743,14 +3742,15 @@
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
 85.07622    1248785.0
@@ -3770,7 +3770,6 @@
 184.11964   1858746.0
 
 SCANNUMBER: 2376
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
@@ -3779,14 +3778,15 @@
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
 85.07622    1795800.0
@@ -3812,7 +3812,6 @@
 226.16615   243943.0
 
 SCANNUMBER: 3100
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
@@ -3821,14 +3820,15 @@
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   3396827.0
 102.09142   137060.0
@@ -3836,7 +3836,6 @@
 144.13857   3215019.0
 
 SCANNUMBER: 6504
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H6N2OS2
@@ -3845,14 +3844,15 @@
 SMILES: CSC(=O)c1cccc2c1snn2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 90.96726    85952.0
 91.05441    657143.0
@@ -3875,7 +3875,6 @@
 210.99977   327401.0
 
 SCANNUMBER: 3267
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H24N4O3S
@@ -3884,14 +3883,15 @@
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
 86.07153    235598.0
 93.07003    108137.0
@@ -3950,7 +3950,6 @@
 272.10626   143082.0
 
 SCANNUMBER: 5627
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H23N3OS
@@ -3959,14 +3958,15 @@
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 86.06017    3955916.0
 95.04928    722739.0
@@ -3977,7 +3977,6 @@
 208.05412   1036458.0
 
 SCANNUMBER: 2650
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13NO2S
@@ -3986,14 +3985,15 @@
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 86.99005    83162.0
 89.00569    35962.0
@@ -4018,7 +4018,6 @@
 166.03207   97516.0
 
 SCANNUMBER: 4128
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
@@ -4027,14 +4026,15 @@
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
 89.0422     26517.0
 91.05441    49957.0
@@ -4131,7 +4131,6 @@
 240.10542   8682.0
 
 SCANNUMBER: 7016
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
@@ -4140,14 +4139,15 @@
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.0422     98238.0
 91.05464    171745.0
@@ -4219,7 +4219,6 @@
 240.10542   87328.0
 
 SCANNUMBER: 1358
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C6H8N5O2ClS
@@ -4228,14 +4227,15 @@
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 113.01702   68898.0
 131.96729   1556136.0
@@ -4251,7 +4251,6 @@
 250.01668   782407.0
 
 SCANNUMBER: 4651
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H13N4O2ClS
@@ -4260,14 +4259,15 @@
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 108.01175   7160721.0
 216.03249   215458.0
@@ -4285,7 +4285,6 @@
 325.23611   85648.0
 
 SCANNUMBER: 2873
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H9N4OCl2F3S
@@ -4294,14 +4293,15 @@
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 212.94865   522963.0
 227.9595    466048.0
@@ -4316,7 +4316,6 @@
 350.94952   1933706.0
 
 SCANNUMBER: 3176
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H18O5S
@@ -4325,14 +4324,15 @@
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 121.06523   2086509.0
 149.09618   158152.0
@@ -4346,7 +4346,6 @@
 287.09497   1000737.0
 
 SCANNUMBER: 4022
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H17N3OS
@@ -4355,14 +4354,15 @@
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
 92.0498     32114948.0
 103.05439   9639649.0
@@ -4389,7 +4389,6 @@
 237.04855   688489.0
 
 SCANNUMBER: 3428
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H4N4OCl2F6S
@@ -4398,14 +4397,15 @@
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 85.96982    4313.0
 113.00444   3712.0
@@ -4453,7 +4453,6 @@
 367.95102   6446.0
 
 SCANNUMBER: 3663
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3O2F4S
@@ -4462,14 +4461,15 @@
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 124.05603   201655.0
 152.0509    5487354.0
@@ -4478,7 +4478,6 @@
 364.07422   2107439.0
 
 SCANNUMBER: 7986
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H21N2O2ClS
@@ -4487,14 +4486,15 @@
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 115.0543    1419536.0
 116.06212   1728574.0
@@ -4516,7 +4516,6 @@
 228.02509   203533.0
 
 SCANNUMBER: 6090
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H14N2O2S
@@ -4525,14 +4524,15 @@
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05441    4904942.0
 93.07003    396728.0
@@ -4546,7 +4546,6 @@
 152.01669   272045.0
 
 SCANNUMBER: 1880
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13NO7S
@@ -4555,14 +4554,15 @@
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 92.0498     20384.0
 94.02896    22521.0
@@ -4587,7 +4587,6 @@
 294.05606   18376.0
 
 SCANNUMBER: 2365
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H21N5OS
@@ -4596,14 +4595,15 @@
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.03273    1224280.0
 103.03277   469421.0
@@ -4622,7 +4622,6 @@
 240.1284    1276547.0
 
 SCANNUMBER: 1932
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H14N4OS
@@ -4631,14 +4630,15 @@
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
 85.08886    22454.0
 87.00137    169483.0
@@ -4704,7 +4704,6 @@
 215.09644   112225.0
 
 SCANNUMBER: 2407
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
@@ -4713,14 +4712,15 @@
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
 91.03273    8009682.0
@@ -4739,7 +4739,6 @@
 200.09659   2036050.0
 
 SCANNUMBER: 8415
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H25N2OClS
@@ -4748,21 +4747,21 @@
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 147.11726   1746679.0
 309.0834    39061400.0
 365.14478   6893662.0
 
 SCANNUMBER: 1608
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H15N5S
@@ -4771,14 +4770,15 @@
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.03273    299056.0
 96.05597    10435853.0
@@ -4794,7 +4794,6 @@
 214.11266   506708.0
 
 SCANNUMBER: 2110
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H10N4O3Cl2F2S
@@ -4803,14 +4802,15 @@
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 92.03084    36986.0
 109.9793    24541.0
@@ -4862,7 +4862,6 @@
 336.99271   19232.0
 
 SCANNUMBER: 2407
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
@@ -4871,14 +4870,15 @@
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
 91.03273    8009682.0
@@ -4897,7 +4897,6 @@
 200.09659   2036050.0
 
 SCANNUMBER: 1232
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H7N3S
@@ -4906,14 +4905,15 @@
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.0498     482307.0
 131.06062   3699935.0
@@ -4924,7 +4924,6 @@
 202.04396   3731232.0
 
 SCANNUMBER: 1685
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C10H9N4ClS
@@ -4933,14 +4932,15 @@
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 90.03403    1177314.0
 91.04182    256154.0
@@ -4950,7 +4950,6 @@
 144.02113   633179.0
 
 SCANNUMBER: 1108
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C8H10N5O3ClS
@@ -4959,14 +4958,15 @@
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 131.96729   856494.0
 174.9729    61417.0
@@ -4980,7 +4980,6 @@
 292.02722   584625.0
 
 SCANNUMBER: 2638
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H7N3S
@@ -4989,14 +4988,15 @@
 SMILES: Cc1cccc2c1n1cnnc1s2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 92.0498     1103195.0
 109.01101   3220386.0
@@ -5010,7 +5010,6 @@
 190.04391   4390148.0
 
 SCANNUMBER: 2801
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OCl2
@@ -5019,14 +5018,15 @@
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
 129.01041   62692.0
 138.99483   4713270.0
@@ -5090,7 +5090,6 @@
 279.06857   114232.0
 
 SCANNUMBER: 3202
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N4Cl
@@ -5099,14 +5098,15 @@
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 89.03882    491858.0
 91.05441    1708709.0
@@ -5119,7 +5119,6 @@
 163.0309    736285.0
 
 SCANNUMBER: 3422
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H8N5OCl2F
@@ -5128,14 +5127,15 @@
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 108.02471   848273.0
 123.99523   983397.0
@@ -5161,7 +5161,6 @@
 349.98984   271485.0
 
 SCANNUMBER: 1408
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H13N3OF2
@@ -5170,14 +5169,15 @@
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 109.04492   5549990.0
 113.03991   603136.0
@@ -5192,7 +5192,6 @@
 215.0668    353163.0
 
 SCANNUMBER: 1202
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H8N2O
@@ -5201,14 +5200,15 @@
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 92.0498     2714348.0
 103.05439   924742.0
@@ -5227,7 +5227,6 @@
 185.0714    6790632.0
 
 SCANNUMBER: 1619
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
@@ -5236,14 +5235,15 @@
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    111896.0
 125.01532   6537308.0
@@ -5251,7 +5251,6 @@
 139.00581   166501.0
 
 SCANNUMBER: 1786
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
@@ -5260,14 +5259,15 @@
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    144933.0
 125.01532   8553550.0
@@ -5275,7 +5275,6 @@
 139.00581   198856.0
 
 SCANNUMBER: 2657
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H19N3OCl2
@@ -5284,14 +5283,15 @@
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 122.99965   485826.0
 125.01532   529574.0
@@ -5306,7 +5306,6 @@
 199.00793   579087.0
 
 SCANNUMBER: 4342
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N3O3Cl2
@@ -5315,14 +5314,15 @@
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 129.07021   341601.0
 139.00626   338485.0
@@ -5339,7 +5339,6 @@
 264.98291   3756956.0
 
 SCANNUMBER: 3119
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3OCl2
@@ -5348,14 +5347,15 @@
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
 87.0807     115189.0
 110.0716    52760.0
@@ -5411,7 +5411,6 @@
 278.02554   102202.0
 
 SCANNUMBER: 3124
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H13N3OClF
@@ -5420,14 +5419,15 @@
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.05464    783917.0
 101.03878   454726.0
@@ -5443,7 +5443,6 @@
 141.01048   1219612.0
 
 SCANNUMBER: 2581
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3O2Cl2
@@ -5452,14 +5451,15 @@
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 122.99965   480348.0
 125.01532   599928.0
@@ -5473,7 +5473,6 @@
 199.00793   567443.0
 
 SCANNUMBER: 1043
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H19N3O
@@ -5482,14 +5481,15 @@
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
 93.07027    325229.0
 95.06072    869968.0
@@ -5525,7 +5525,6 @@
 210.15997   2414378.0
 
 SCANNUMBER: 2543
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17N3OCl2
@@ -5534,14 +5533,15 @@
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 115.05463   149487.0
 123.00002   104704.0
@@ -5561,7 +5561,6 @@
 188.98734   151249.0
 
 SCANNUMBER: 3476
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
@@ -5570,14 +5569,15 @@
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    79221.0
 95.08585    152078.0
@@ -5599,7 +5599,6 @@
 191.06258   291856.0
 
 SCANNUMBER: 3161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H22N3OCl
@@ -5608,14 +5607,15 @@
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 95.08585    468079.0
 107.08563   155599.0
@@ -5632,7 +5632,6 @@
 191.06258   194319.0
 
 SCANNUMBER: 1883
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OClF
@@ -5641,14 +5640,15 @@
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 113.03991   15277.0
 123.02419   689099.0
@@ -5711,7 +5711,6 @@
 270.04846   16960.0
 
 SCANNUMBER: 1764
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H20N3OCl
@@ -5720,14 +5719,15 @@
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 87.0807     394679.0
 89.03882    144548.0
@@ -5753,7 +5753,6 @@
 173.50876   86407.0
 
 SCANNUMBER: 2459
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15N3Cl2
@@ -5762,14 +5761,15 @@
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 102.04659   746383.0
 122.99965   1405085.0
@@ -5778,7 +5778,6 @@
 172.99223   3885430.0
 
 SCANNUMBER: 3131
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3O2Cl2
@@ -5787,14 +5786,15 @@
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 122.99965   303053.0
 158.97626   24240670.0
@@ -5803,7 +5803,6 @@
 190.96622   431621.0
 
 SCANNUMBER: 2993
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H22N3OCl
@@ -5812,14 +5811,15 @@
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 89.03882    78455.0
 103.05439   150981.0
@@ -5838,7 +5838,6 @@
 179.0621    93619.0
 
 SCANNUMBER: 1845
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C13H11N3OCl2F4
@@ -5847,14 +5846,15 @@
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 115.05463   210733.0
 149.01559   493803.0
@@ -5864,7 +5864,6 @@
 184.99236   249943.0
 
 SCANNUMBER: 2640
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N3OClF3
@@ -5873,20 +5872,20 @@
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 278.05542   29552484.0
 346.09351   955540.0
 
 SCANNUMBER: 2549
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C17H20N3OCl
@@ -5895,14 +5894,15 @@
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 89.03882    57349.0
 91.05464    43853.0
@@ -5965,7 +5965,6 @@
 196.12456   74697.0
 
 SCANNUMBER: 3229
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C43H69NO10
@@ -5974,14 +5973,15 @@
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 85.06505    76410.0
 87.04429    159491.0
@@ -6006,7 +6006,6 @@
 213.09132   89441.0
 
 SCANNUMBER: 3373
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C49H75NO13
@@ -6015,14 +6014,15 @@
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 95.04928    292923.0
 98.06031    268499.0
@@ -6037,7 +6037,6 @@
 173.50876   230972.0
 
 SCANNUMBER: 1283
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C20H33NO
@@ -6046,14 +6045,15 @@
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    1025363.0
 98.09655    5764430.0
@@ -6071,7 +6071,6 @@
 304.26379   2555976.0
 
 SCANNUMBER: 4501
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H24O4Cl2
@@ -6080,21 +6079,21 @@
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 313.03357   548684.0
 313.03952   12618725.0
 411.11246   2380661.0
 
 SCANNUMBER: 2899
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C41H65NO10
@@ -6103,14 +6102,15 @@
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 85.06505    290872.0
 95.08585    281431.0
@@ -6138,7 +6138,6 @@
 225.09103   339682.0
 
 SCANNUMBER: 1978
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C21H27NO5
@@ -6147,14 +6146,15 @@
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 117.07031   3145654.0
 119.08569   1788706.0
@@ -6183,7 +6183,6 @@
 302.17508   467268.0
 
 SCANNUMBER: 2785
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C42H69NO10
@@ -6192,14 +6191,15 @@
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 87.04429    367892.0
 95.04928    288081.0
@@ -6222,7 +6222,6 @@
 217.12222   236328.0
 
 SCANNUMBER: 1646
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C25H24N4F6
@@ -6231,14 +6230,15 @@
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 86.09703    592073.0
 97.07668    1102254.0
@@ -6290,7 +6290,6 @@
 495.20059   2433116.0
 
 SCANNUMBER: 742
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
@@ -6299,14 +6298,15 @@
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   176701.0
 122.06016   1917070.0
@@ -6315,7 +6315,6 @@
 152.10725   186336.0
 
 SCANNUMBER: 1198
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
@@ -6324,14 +6323,15 @@
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   247123.0
 122.06016   2666029.0
@@ -6340,7 +6340,6 @@
 152.10725   242082.0
 
 SCANNUMBER: 687
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
@@ -6349,20 +6348,20 @@
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     201548.0
 102.05516   5038638.0
 
 SCANNUMBER: 1108
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
@@ -6371,20 +6370,20 @@
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     107829.0
 102.05516   2507023.0
 
 SCANNUMBER: 711
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
@@ -6393,14 +6392,15 @@
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 93.03365    1796.0
 107.04935   1981.0
@@ -6417,7 +6417,6 @@
 208.52768   2170.0
 
 SCANNUMBER: 1161
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
@@ -6426,14 +6425,15 @@
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.05441    6330.0
 93.03365    27201.0
@@ -6452,7 +6452,6 @@
 165.1024    263802.0
 
 SCANNUMBER: 1328
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O2
@@ -6461,14 +6460,15 @@
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 134.07283   2632951.0
 136.07611   26036728.0
@@ -6477,7 +6477,6 @@
 166.12282   1541928.0
 
 SCANNUMBER: 3999
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C19H21N2OCl
@@ -6486,14 +6485,15 @@
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 89.03881    550831.0
 94.06543    635265.0
@@ -6502,7 +6502,6 @@
 125.01532   37442116.0
 
 SCANNUMBER: 2271
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
@@ -6511,21 +6510,21 @@
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 136.03947   1773399.0
 154.04993   1002798.0
 182.08162   6480130.0
 
 SCANNUMBER: 2458
-PRECURSORTYPE: [M+H]+
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
@@ -6534,14 +6533,15 @@
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
-INSTRUMENTTYPE: LC-ESI-Orbitrap
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
 COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
-COLLISION_ENERGY: 
+ADDUCT: [M+H]+
+COLLISION_ENERGY: 
+INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 136.03947   2596929.0
 168.06587   7038054.0