Mercurial > repos > recetox > matchms_formatter

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
author	recetox
date	Thu, 25 May 2023 09:06:00 +0000
parents	d7271ecb6a6a
children