annotate test-data/convert/harmonized_msp_peakcomments_out.msp @ 0:107186a6fcec draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c

SCANNUMBER: 1161
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C4H10NO3PS
INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
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
COMPOUND_NAME: Acephate
RETENTION_TIME: 1.232997
PRECURSOR_MZ: 184.0194
ADDUCT: [M+H]+
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
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
COMPOUND_NAME: Carbaryl
RETENTION_TIME: 5.259445
PRECURSOR_MZ: 202.0863
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 1
145.06491   1326147.0   "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"

SCANNUMBER: 1516
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H16NO5P
INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
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
COMPOUND_NAME: Dicrotophos
RETENTION_TIME: 2.025499
PRECURSOR_MZ: 238.0844
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
112.074     102027.0
112.07591   9070987.0   "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
127.01563   3230337.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
193.02605   7897744.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
238.08437   2973124.0   "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"

SCANNUMBER: 1865
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO3PS2
INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
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
COMPOUND_NAME: Dimethoate
RETENTION_TIME: 2.866696
PRECURSOR_MZ: 230.0072
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
88.0219     548446.0    "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
124.98233   183861.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
142.99275   722053.0    "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
156.95422   80792.0     "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
170.97      1426256.0   "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
197.98123   240915.0    "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
198.96501   5415933.0   "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
230.00722   497851.0    "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"

SCANNUMBER: 3852
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H22NO4Cl
INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
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
COMPOUND_NAME: Dimethomorph
RETENTION_TIME: 7.060486
PRECURSOR_MZ: 388.1316
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
114.05532   468862.0    "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
125.01571   886745.0    "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99484   4138370.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
155.0705    425164.0    "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
165.05519   15513399.0  "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
165.06543   350695.0
195.08057   386226.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
215.0262    490061.0    "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
223.07544   702025.0    "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
227.02576   230514.0    "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
229.04225   216308.0    "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
235.07555   241142.0    "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
238.09914   1323577.0   "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
242.04929   2449236.0
243.02142   891584.0    "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
257.03726   578874.0    "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
258.04443   3232295.0
266.0943    358273.0    "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
270.04492   608851.0
273.06772   3866006.0   "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
286.03912   483547.0
301.06311   4060551.0   "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"

SCANNUMBER: 1009
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C2H8NO2PS
INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
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
COMPOUND_NAME: Methamidophos
RETENTION_TIME: 1.153307
PRECURSOR_MZ: 142.0089
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
98.00042    37721.0
109.98272   71172.0     "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
112.01607   2867923.0
127.99321   75837.0     "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"

SCANNUMBER: 1924
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C7H13O6P
INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
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
COMPOUND_NAME: Mevinphos
RETENTION_TIME: 2.876307
PRECURSOR_MZ: 225.0525
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
99.04416    295529.0    "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
127.01563   1960973.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
193.02605   1150190.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
225.05209   101872.0    "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"

SCANNUMBER: 1246
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO4PS
INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
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
COMPOUND_NAME: Omethoate
RETENTION_TIME: 1.33423
PRECURSOR_MZ: 214.0303
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
104.01654   86844.0     "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
124.98233   194375.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
127.01563   4696021.0   "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
128.97701   47970.0     "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
142.99275   4310988.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"

SCANNUMBER: 5447
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H20O6P2S3
INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
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
COMPOUND_NAME: Temephos
RETENTION_TIME: 7.736881
PRECURSOR_MZ: 466.9978
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 44
124.98233   218400.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
125.00596   124192.0    "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
127.01563   590561.0    "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
139.02167   79978.0     "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
139.05467   105470.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.95975   428071.0    "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
142.99275   7482486.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
154.99849   619650.0    "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
157.00861   365474.0    "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
171.02641   502869.0    "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
172.03448   151150.0
183.02695   176056.0    "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
184.03453   206568.0
187.02121   240339.0    "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
199.02151   245544.0    "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
200.02902   385101.0
201.03729   198527.0    "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
211.03268   88063.0     "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
215.01689   538632.0    "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
217.03214   259530.0    "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
218.98798   87371.0     "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
219.02972   94609.0     "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
230.99336   108101.0    "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
232.03233   244260.0
233.00958   88058.0     "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
247.02538   224924.0    "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
248.03291   127038.0
261.98486   132283.0
262.99268   185876.0    "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
264.00052   186556.0
278.98856   208891.0    "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
293.00336   81563.0     "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
293.99384   84250.0
294.96494   87413.0     "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
296.99844   481380.0    "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
298.0065    151600.0
311.01453   119733.0    "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
313.01282   181581.0    "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
327.99893   299098.0
341.00787   2218540.0   "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
342.01566   293721.0
356.03104   227870.0
357.03922   75786.0     "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
387.9765    125383.0

SCANNUMBER: 1625
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C4H8O4Cl3P
INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
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
COMPOUND_NAME: Trichlorfon
RETENTION_TIME: 2.242985
PRECURSOR_MZ: 256.9308
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
93.01007    104589.0
97.00512    72293.0     "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
112.99994   32292.0     "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
127.01563   3150219.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"

SCANNUMBER: 2002
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H18NO4PS2
INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
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
COMPOUND_NAME: Vamidothion
RETENTION_TIME: 2.914602
PRECURSOR_MZ: 288.0491
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
118.03215   464396.0    "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
146.06366   10321336.0  "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
288.04907   1456244.0   "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"

SCANNUMBER: 1209
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N2O4S
INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
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
COMPOUND_NAME: Aldicarb sulfone
RETENTION_TIME: 1.483623
PRECURSOR_MZ: 223.075
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
148.03964   11931.0
148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
208.9567    12192.0
223.06381   99297.0
223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"

SCANNUMBER: 4766
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H30N2O5S
INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
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
COMPOUND_NAME: Benfuracarb
RETENTION_TIME: 7.163228
PRECURSOR_MZ: 411.1956
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
90.03748    30498.0     "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
102.00096   69259.0     "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
109.02874   31641.0     "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
111.08049   29319.0     "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
112.07591   44046.0     "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
115.05431   43630.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.07085   30236.0     "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
125.00558   53990.0     "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
133.0649    58728.0     "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
137.05998   23811.0     "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
143.04921   51685.0     "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
144.05734   107852.0
149.04198   61180.0     "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
153.0369    175741.0    "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
158.11797   70456.0     "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
161.06012   99721.0     "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.0676    971826.0    "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
167.01654   45521.0     "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
167.05246   131346.0    "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
171.0114    23364.0     "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
177.03709   172641.0    "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
195.04765   2265269.0   "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"

SCANNUMBER: 1209
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N2O4S
INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
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
COMPOUND_NAME: Butoxycarboxim
RETENTION_TIME: 1.483623
PRECURSOR_MZ: 223.075
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
148.03964   11931.0
148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
208.9567    12192.0
223.06381   99297.0
223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"

SCANNUMBER: 4928
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26N2O5S
INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
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
COMPOUND_NAME: Furathiocarb
RETENTION_TIME: 7.19165
PRECURSOR_MZ: 383.1642
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 49
87.02665    170322.0    "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
90.03748    426298.0    "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
91.05442    232061.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04954    175219.0    "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
97.01102    504855.0    "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
105.0702    848188.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04936   404555.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
107.08593   329012.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
109.02874   370826.0    "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
109.0651    289619.0    "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
111.0808    200502.0    "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
115.05464   651489.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06246   367386.0    "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.07032   300497.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07793   135317.0
121.06524   216247.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.03665   593314.0    "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
123.04434   862460.0    "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
125.00596   4842440.0   "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
131.04935   572523.0    "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
133.0649    1461373.0   "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
134.01871   277355.0
134.07285   254631.0    "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
135.08093   991426.0    "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
137.05998   186090.0    "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
139.02167   356706.0    "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
139.05775   475631.0    "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
143.04967   427124.0    "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
144.05734   1163702.0
145.0649    273080.0    "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
146.07314   822073.0    "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.04451   460929.0    "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
147.08089   234097.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
149.00584   154496.0    "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
149.04247   1446405.0   "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
149.06004   3536863.0   "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
153.00082   192002.0    "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
153.0374    1282857.0   "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
161.06012   1492726.0   "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.0676    9461931.0   "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
163.07562   216378.0    "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
164.08348   6924294.0   "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
165.09103   228313.0    "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
167.01654   354658.0    "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
167.05304   10929155.0  "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
171.0114    128914.0    "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
177.03709   3978125.0   "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
180.02414   213051.0
195.04765   11849349.0  "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"

SCANNUMBER: 3333
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N3OS
INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
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
COMPOUND_NAME: Methabenzthiazuron
RETENTION_TIME: 6.711947
PRECURSOR_MZ: 222.0702
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
92.0498     456372.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
109.01102   367319.0    "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
123.01394   375280.0
124.02193   2568680.0   "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
132.06825   123566.0
150.02492   9399192.0
163.03316   152108.0    "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
165.04836   9598566.0   "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"

SCANNUMBER: 1984
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H16N4OS
INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
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
COMPOUND_NAME: Tebuthiuron
RETENTION_TIME: 4.241355
PRECURSOR_MZ: 229.1121
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
88.0219     230604.0    "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
89.01719    2030070.0   "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
101.04233   435137.0    "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
116.0279    20609154.0  "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
141.04826   319289.0    "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
142.04346   1851694.0   "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
156.05936   1133851.0   "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
157.06721   6762498.0
172.09081   12592908.0  "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"

SCANNUMBER: 2185
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H8N4OS
INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
SMILES: OC(=Nc1ccccc1)Nc1cnns1
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Thidiazuron
RETENTION_TIME: 4.909884
PRECURSOR_MZ: 221.0497
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
92.04957    154355.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
94.0652     188105.0
95.04929    172328.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.0123    2547264.0   "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
105.04477   127605.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464   76344.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
127.99126   615346.0    "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"

SCANNUMBER: 2307
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
SMILES: CCSCc1ccccc1OC(=NC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Ethiofencarb
RETENTION_TIME: 5.074083
PRECURSOR_MZ: 226.09
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
95.04929    42106.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
105.04477   32913.0
107.04936   243964.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
120.08101   4266.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
134.0966    5759.0      "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
147.93529   2678.0

SCANNUMBER: 2724
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
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
COMPOUND_NAME: Methiocarb
RETENTION_TIME: 6.352629
PRECURSOR_MZ: 226.0899
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
121.06488   799606.0    "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
122.07284   96691.0     "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
169.06853   4882474.0   "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
226.08951   145633.0    "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"

SCANNUMBER: 1753
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H15NO3
INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
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
COMPOUND_NAME: Carbofuran
RETENTION_TIME: 4.14677
PRECURSOR_MZ: 222.1128
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
91.05442    804154.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04929    737907.0    "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
105.03379   225770.0    "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
105.04506   153330.0
111.04436   105844.0    "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
119.04944   164758.0    "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
119.0857    227890.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.04434   10121862.0  "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
137.05997   448261.0    "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
147.08089   104307.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"

SCANNUMBER: 4866
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H15N2O2Cl
INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
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
COMPOUND_NAME: Chloroxuron
RETENTION_TIME: 6.824893
PRECURSOR_MZ: 291.09
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 34
94.04169    27706.0     "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
98.99973    58512.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
106.06546   243512.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
118.06519   562204.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.07315   45536.0     "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
120.081     78773.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
126.99488   83528.0     "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
128.06239   310868.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.01042   87060.0     "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
139.00583   288886.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
145.0649    99810.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.06033   24021.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
147.06796   35662.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
149.01559   36207.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
152.00261   21619.0
154.06534   101982.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065   198243.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
155.07309   108829.0    "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
163.03091   1196885.0   "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
163.08679   138657.0    "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
164.09476   19883.0
168.05711   61850.0
173.50755   33783.0
175.03131   42262.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
182.05989   34322.0     "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
183.06813   160230.0    "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
190.04181   279261.0    "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
191.02574   49125.0     "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
211.06313   28451.0     "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
218.03699   1977628.0   "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
219.04449   20961.0     "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
233.15379   75598.0
246.03224   40845.0     "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
249.18484   96150.0

SCANNUMBER: 2586
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13N2OCl
INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
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
COMPOUND_NAME: Chlortoluron
RETENTION_TIME: 5.193264
PRECURSOR_MZ: 213.0795
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 14
89.03883    57032.0     "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
95.04929    125786.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.04461    17062.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
98.99973    31149.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
104.04956   355337.0    "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
105.04477   72262.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.05748   49060.0     "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
113.01541   282031.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
125.01533   380427.0    "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
132.04463   44913.0     "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
133.05254   86668.0     "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
140.02612   1662428.0   "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
153.02165   91587.0     "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
168.02145   83345.0     "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"

SCANNUMBER: 2273
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H22N2O
INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Cycluron
RETENTION_TIME: 5.00998
PRECURSOR_MZ: 199.1809
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
89.07108    1303776.0   "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
111.11694   18709.0     "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
147.92079   14411.0
147.93768   15209.0

SCANNUMBER: 3582
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H21NO4
INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
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
COMPOUND_NAME: Diethofencarb
RETENTION_TIME: 6.124817
PRECURSOR_MZ: 268.1547
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
152.07103   98482.0     "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
180.06563   117586.0    "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
180.10194   441784.0    "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
198.0762    507187.0    "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
208.09682   172166.0    "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
226.10776   6612320.0   "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
268.15411   115526.0    "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"

SCANNUMBER: 5619
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9N2O2ClF2
INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
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
COMPOUND_NAME: Diflubenzuron
RETENTION_TIME: 6.959446
PRECURSOR_MZ: 311.0396
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
141.01498   340685.0    "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
158.04167   9035608.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
311.03952   2283440.0   "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"

SCANNUMBER: 3192
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N2OCl2
INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
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
COMPOUND_NAME: Diuron
RETENTION_TIME: 5.711479
PRECURSOR_MZ: 233.0248
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
123.99487   30141.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00295   82231.0     "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
132.96072   233186.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
151.03258   25890.0
152.99777   66942.0
159.97182   940217.0    "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
172.96721   73012.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
187.96654   38425.0     "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"

SCANNUMBER: 1320
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
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
COMPOUND_NAME: Dioxacarb
RETENTION_TIME: 2.808769
PRECURSOR_MZ: 224.092
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
95.04929    26554.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
123.04434   805609.0    "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
162.05486   264649.0    "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
167.07042   1519113.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
208.95668   21966.0
224.12801   18664.0

SCANNUMBER: 1667
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
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
COMPOUND_NAME: Bendiocarb
RETENTION_TIME: 4.036841
PRECURSOR_MZ: 224.092
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
109.02843   576717.0    "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
167.07042   2075283.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
224.092     50305.0     "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
224.12801   22894.0

SCANNUMBER: 2735
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
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
COMPOUND_NAME: Fenobucarb
RETENTION_TIME: 5.279047
PRECURSOR_MZ: 208.1339
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
95.04929    2304002.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
151.1118    339052.0    "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
152.07103   1283617.0   "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
208.13309   261671.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
208.15242   67196.0

SCANNUMBER: 7794
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H11N2O3ClF6
INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
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
COMPOUND_NAME: Flufenoxuron
RETENTION_TIME: 7.258582
PRECURSOR_MZ: 489.044
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
140.03102   198040.0    "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
141.01498   8731300.0   "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
141.02489   125031.0
158.04167   5469943.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
306.03055   226666.0    "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
326.76685   460767.0
328.76389   301405.0
407.68225   401379.0
409.68002   103253.0

SCANNUMBER: 1879
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N2OF3
INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
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
COMPOUND_NAME: Fluometuron
RETENTION_TIME: 4.295248
PRECURSOR_MZ: 233.0903
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 14
133.02617   72647.0     "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
140.03056   412576.0    "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
141.02579   30382.0     "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
145.02599   1001995.0   "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
148.03093   43335.0
160.03375   16242.0
160.037     1435798.0   "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
163.0365    19807.0     "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
168.02554   576288.0    "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
173.03194   272722.0    "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
173.50755   34131.0
178.04784   113811.0    "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
188.03226   109696.0    "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
192.06305   82452.0     "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"

SCANNUMBER: 3521
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H10N3OCl
INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
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
COMPOUND_NAME: Forchlorfenuron
RETENTION_TIME: 6.068144
PRECURSOR_MZ: 248.0593
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
93.04498    1144138.0   "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
94.06544    222850.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
111.05567   15214406.0  "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
129.02182   20609304.0  "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
137.03458   1954463.0
155.00107   2962225.0   "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"

SCANNUMBER: 1109
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H15NO4
INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
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
COMPOUND_NAME: 3-Hydroxycarbofuran
RETENTION_TIME: 2.534817
PRECURSOR_MZ: 238.1075
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
135.08051   61121.0     "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
163.07562   1270756.0   "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
181.08611   3459316.0   "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
207.06541   67306.0     "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
208.95668   38515.0
220.09669   446913.0    "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
238.10802   398788.0    "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"

SCANNUMBER: 7519
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17N3O7ClF3
INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
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
COMPOUND_NAME: Indoxacarb
RETENTION_TIME: 7.23968
PRECURSOR_MZ: 528.0795
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 38
104.04956   303700.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
127.04175   99545.0     "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
128.06201   117126.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
132.04463   290691.0    "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
134.0237    264912.0    "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
137.0152    94534.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
142.06526   75186.0     "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
149.01559   214826.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.0106    1405054.0   "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
155.06065   232073.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
160.05058   254333.0    "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
162.01057   1521152.0   "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
163.01862   86648.0     "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
163.03091   132653.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
164.02652   208730.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
165.03412   90438.0     "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
167.0258    357529.0    "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
168.02145   1690027.0   "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
174.99464   101678.0    "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
177.01054   92638.0     "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
177.03394   231314.0    "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
179.02611   358184.0    "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
180.02089   413839.0    "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
182.03682   119810.0    "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
189.02151   643960.0    "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
190.00526   1446936.0   "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
190.04744   486518.0    "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
194.03688   93119.0     "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
195.02061   551503.0    "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
203.01863   7362278.0   "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
204.00897   308332.0    "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
207.02065   269934.0    "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
208.01628   221573.0    "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
215.04312   81774.0     "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
217.01668   489943.0    "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
218.04218   536326.0    "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
219.03232   457473.0    "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
223.01553   87858.0     "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"

SCANNUMBER: 3798
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H28N2O3
INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
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
COMPOUND_NAME: Iprovalicarb
RETENTION_TIME: 6.291288
PRECURSOR_MZ: 321.218
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
116.07085   2061421.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
117.10262   213026.0    "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
119.0857    8088768.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
144.06569   976637.0    "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
158.11795   349762.0    "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
161.09248   110448.0    "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
186.11298   1809182.0   "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
203.13902   3619220.0   "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
321.21719   658523.0    "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"

SCANNUMBER: 2221
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H18N2O
INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
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
COMPOUND_NAME: Isoproturon
RETENTION_TIME: 4.953308
PRECURSOR_MZ: 207.1494
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 27
91.05442    804905.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.04957    254047.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     33128.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
93.07003    116103.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06519    63492.0
95.04929    164116.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
103.05439   51947.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.0621    43995.0     "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
105.04477   78368.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.06991   101627.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
106.06517   86652.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.08415   19657.0
107.08563   575392.0    "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
108.08108   26529.0     "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651    34575.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
115.05431   109513.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06998   312366.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06519   123299.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
119.0606    36796.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
119.07315   606574.0    "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
120.04464   242145.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
132.08089   72884.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
134.0966    1730390.0   "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
137.09615   58215.0     "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
147.0919    129941.0    "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
162.09142   42617.0     "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
165.10242   74899.0     "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"

SCANNUMBER: 3991
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N2O2Cl2
INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
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
COMPOUND_NAME: Linuron
RETENTION_TIME: 6.428301
PRECURSOR_MZ: 249.0202
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 17
123.99524   160993.0    "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00295   934482.0    "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
126.01085   53171.0     "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
127.0187    34132.0     "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
132.96072   2098030.0   "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.96875   42332.0
142.00574   58394.0     "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
153.02165   907640.0    "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
154.02942   31975.0
159.97182   1453641.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
160.97951   1564652.0   "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
165.02161   76894.0     "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
167.0009    34764.0     "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
173.98759   32777.0     "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
181.0168    457538.0    "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
182.02429   570846.0
216.99352   182540.0    "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"

SCANNUMBER: 2948
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11N2O2Br
INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
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
COMPOUND_NAME: Metobromuron
RETENTION_TIME: 5.555997
PRECURSOR_MZ: 259.0081
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
90.03403    60649.0     "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
91.04183    2389714.0   "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04957    214805.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     47461.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
110.06014   105724.0    "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
119.0606    1438162.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.06829   52547.0
131.06062   84354.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
142.94916   1281698.0   "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
147.05553   745419.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
148.06332   717928.0
169.95995   3654354.0   "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
170.96819   2866842.0
183.97557   70285.0     "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
226.98169   352678.0    "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"

SCANNUMBER: 2345
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11N2O2Cl
INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
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
COMPOUND_NAME: Monolinuron
RETENTION_TIME: 5.086284
PRECURSOR_MZ: 215.0587
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
90.03403    245033.0    "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
91.04183    266487.0    "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
92.0498     149734.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     65470.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
98.99973    5081895.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.00744   171810.0
119.0606    1725493.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.06829   76212.0
126.01085   4292995.0   "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
127.01831   4179362.0   "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
131.06062   91755.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
140.02657   95768.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
141.02174   52283.0     "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
147.05553   873918.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
148.06332   1071865.0
183.03224   448058.0    "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"

SCANNUMBER: 6056
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Fenoxycarb
RETENTION_TIME: 7.007411
PRECURSOR_MZ: 302.1392
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
88.03963    3398675.0   "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
116.07085   7870537.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
256.09756   3714539.0   "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
302.13986   4154405.0   "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"

SCANNUMBER: 1173
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H12N2O
INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
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
COMPOUND_NAME: Fenuron
RETENTION_TIME: 2.603287
PRECURSOR_MZ: 165.1026
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
90.94795    13666.0
92.04957    465012.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     10288.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.0478     10698.0
95.04929    620773.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
104.96333   7099.0
105.04477   391134.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464   89335.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"

SCANNUMBER: 2001
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2
INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
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
COMPOUND_NAME: Isoprocarb
RETENTION_TIME: 4.552796
PRECURSOR_MZ: 194.1181
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
95.04929    1741248.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
137.09615   1255669.0   "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
152.07103   658146.0    "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
194.11743   393850.0    "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"

SCANNUMBER: 8910
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H18N3O4Cl
INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
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
COMPOUND_NAME: Pyraclostrobin
RETENTION_TIME: 7.421628
PRECURSOR_MZ: 388.107
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 11
162.0554    983545.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
163.06332   1950324.0   "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
164.07108   4818863.0   "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
194.08186   23217608.0  "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
296.05423   282175.0
296.05969   5986147.0   "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
324.05402   1024635.0   "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
356.07611   701579.0
356.08151   2958382.0   "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
357.08807   317478.0
388.10776   6476718.0   "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"

SCANNUMBER: 3358
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20N2O
INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Siduron_1
RETENTION_TIME: 5.922128
PRECURSOR_MZ: 233.1652
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
92.0498     933541.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     170423.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06544    14211722.0  "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04929    2073643.0   "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
97.10134    599721.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
105.04506   1075144.0   "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464   1602718.0   "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
137.07117   1760320.0   "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"

SCANNUMBER: 3451
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20N2O
INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Siduron_2
RETENTION_TIME: 6.048454
PRECURSOR_MZ: 233.1654
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
92.04957    227079.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     48287.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06519    3308508.0
95.04929    491391.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
97.10134    147324.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
105.04477   331107.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
120.04464   414038.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
137.07117   494688.0    "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"

SCANNUMBER: 6489
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16NOClS
INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
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
COMPOUND_NAME: Thiobencarb
RETENTION_TIME: 7.094566
PRECURSOR_MZ: 258.0717
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
89.03883    1114558.0   "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
98.99973    585236.0    "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
125.01533   28327212.0  "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"

SCANNUMBER: 5946
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H10N2O3ClF3
INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
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
COMPOUND_NAME: Triflumuron
RETENTION_TIME: 6.978649
PRECURSOR_MZ: 359.0412
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
113.01541   658622.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
129.01042   138249.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
138.011     140957.0    "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
138.99484   9851099.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.00452   474854.0
156.02116   3353307.0   "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
178.04784   200379.0    "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"

SCANNUMBER: 3629
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13NO2
INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
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
COMPOUND_NAME: Propham
RETENTION_TIME: 6.134321
PRECURSOR_MZ: 180.1022
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 13
91.05442    8291.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.0575     2806.0      "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.04929    8647.0      "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.04461    67785.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
97.02845    206258.0
105.0335    4841.0
105.04477   6538.0
106.02882   185730.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
109.02843   2611.0      "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
117.0574    2236.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
124.03935   187312.0    "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
134.0237    14609.0     "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
152.0343    3135.0

SCANNUMBER: 1562
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO3
INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
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
COMPOUND_NAME: Propoxur
RETENTION_TIME: 3.894733
PRECURSOR_MZ: 210.1129
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
93.03366    11976.0     "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
111.04436   1112660.0   "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
153.09126   254920.0    "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
168.06589   785437.0    "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
199.97662   26875.0
210.11256   38244.0     "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"

SCANNUMBER: 4942
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16N2OCl2
INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
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
COMPOUND_NAME: Neburon
RETENTION_TIME: 6.834164
PRECURSOR_MZ: 275.0721
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
88.11217    614563.0
114.09161   31817.0     "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
123.99487   30163.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00258   66386.0     "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
127.01831   315476.0    "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
132.96072   198326.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
152.99777   149347.0
159.97182   1502459.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
161.98734   127589.0    "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
172.9666    45053.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
173.50816   20256.0
187.96652   106090.0    "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"

SCANNUMBER: 1410
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H18N4O2
INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
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
COMPOUND_NAME: Pirimicarb
RETENTION_TIME: 2.886323
PRECURSOR_MZ: 239.1508
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
85.07622    1062158.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
94.05271    17085.0
109.07641   1234692.0   "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
123.0557    18419.0     "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
124.06345   155955.0
137.07117   726268.0    "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
138.0789    659866.0
139.08681   37108.0     "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
150.10287   446134.0    "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
152.08211   433568.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
166.09756   38582.0     "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577   250650.0
168.11327   14402.0     "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
180.11363   53047.0     "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
182.12914   1046026.0   "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
195.16029   68565.0     "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"

SCANNUMBER: 3089
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
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
COMPOUND_NAME: Promecarb
RETENTION_TIME: 5.65392
PRECURSOR_MZ: 208.1339
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
109.0651    1911986.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
151.1118    3833728.0   "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
208.13309   173991.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"

SCANNUMBER: 2984
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H17N5S
INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
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
COMPOUND_NAME: Ametryn
RETENTION_TIME: 4.38309
PRECURSOR_MZ: 228.1282
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
85.05116    494786.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273    2410460.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05421    57071.0
96.05572    4102907.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746   125646.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619   527391.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
113.08218   433234.0    "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279    3479269.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761   1659836.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
140.09331   43027.0     "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
144.05919   1428619.0   "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04967   1355067.0   "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
184.06534   61690.0     "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
186.08095   4152044.0   "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
228.12772   94575.0     "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"

SCANNUMBER: 7002
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17N3O5
INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
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
COMPOUND_NAME: Azoxystrobin
RETENTION_TIME: 6.9269
PRECURSOR_MZ: 404.1249
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 46
120.04499   298934.0    "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
129.04543   475852.0    "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
130.0406    263606.0    "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
133.05293   386291.0    "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
134.06076   1413032.0   "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
141.04556   164042.0    "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
143.06114   793237.0    "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
145.02927   438571.0    "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
145.0527    469026.0    "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
155.06116   174099.0    "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
156.04523   1265874.0   "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
169.04019   657911.0    "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
170.04799   171763.0
171.03239   360415.0
171.05582   571918.0    "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
172.03992   1796369.0   "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
173.04782   282353.0
177.05542   349400.0    "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
182.04868   292236.0
182.0724    305597.0    "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
183.05617   4029271.0   "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
199.05089   723420.0    "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
200.03506   1025293.0   "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
201.04263   1807636.0
201.06636   510108.0    "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
210.04311   1974682.0
210.0668    342264.0    "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
211.05078   355209.0    "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
216.06657   1168439.0   "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
246.07988   182890.0
272.0834    1282380.0   "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
273.06769   795436.0    "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
273.0907    1168355.0   "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
274.07443   221912.0
275.08304   260482.0    "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
287.08322   453884.0    "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
288.06744   172169.0    "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
300.07855   1244681.0   "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
301.08551   3241347.0   "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
312.07855   219216.0    "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
315.10245   205186.0    "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
316.10916   292099.0    "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
328.07382   3766201.0   "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
329.08087   15964814.0  "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
344.10461   2718360.0   "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
372.10004   167044.0    "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"

SCANNUMBER: 7850
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23NO3
INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
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
COMPOUND_NAME: Benalaxyl
RETENTION_TIME: 7.079875
PRECURSOR_MZ: 326.1756
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
91.05441    11560916.0  "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.0702    367839.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.06546   647312.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
120.081     385637.0    "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.08883   11501126.0  "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
122.09673   517871.0    "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
133.08878   546024.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
148.11217   23207426.0  "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"

SCANNUMBER: 6328
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12N2OCl2
INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
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
COMPOUND_NAME: Boscalid
RETENTION_TIME: 6.811709
PRECURSOR_MZ: 343.0408
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 27
96.04461    588528.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
111.99506   131288.0    "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
112.03961   562594.0
114.01087   183518.0    "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
130.00558   256565.0    "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
139.99011   1220289.0   "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
152.06248   66998.0
216.08105   60699.0     "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
227.07349   93814.0
228.08148   96430.0     "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
229.08876   93365.0
230.03716   77307.0     "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
238.04195   58994.0     "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
242.08464   181011.0
243.09259   680474.0    "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
244.09969   317520.0
253.07672   424600.0    "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
254.08458   657164.0
264.05807   118437.0    "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
270.07944   187992.0
271.08762   5868577.0   "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
272.09424   5476461.0
279.0686    68522.0     "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
289.05276   1245064.0   "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
305.04871   107573.0    "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
306.05643   72921.0
307.06335   2958245.0   "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"

SCANNUMBER: 2756
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16N2O3
INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
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
COMPOUND_NAME: Carbetamide
RETENTION_TIME: 3.923062
PRECURSOR_MZ: 237.1238
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
85.07622    86855.0     "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
100.07591   86451.0     "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
118.08654   1614784.0   "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
120.04464   757563.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
126.01047   99599.0
138.05496   54640.0     "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
144.06567   88684.0     "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
164.0705    45687.0     "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
192.0659    2143350.0   "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
237.07993   102575.0
237.09068   314588.0
237.12401   187935.0    "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"

SCANNUMBER: 6914
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H14N3O3Cl2F3
INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
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
COMPOUND_NAME: Carfentrazone ethyl
RETENTION_TIME: 6.898515
PRECURSOR_MZ: 412.045
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 75
87.03558    102938.0    "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
92.03108    108928.0    "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
140.99028   93612.0     "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
168.00159   290200.0    "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
168.98535   256214.0    "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
169.00954   280404.0    "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
169.99326   139258.0    "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
176.0387    59605.0     "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
176.96758   2472383.0   "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
183.0123    267100.0    "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
183.99632   81664.0     "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
186.01216   91455.0     "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
194.98845   136592.0    "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
195.99637   326492.0    "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
197.00471   52605.0     "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
201.9623    154634.0    "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
203.97847   447264.0    "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
204.96245   1832179.0   "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
206.02895   92544.0     "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
207.03662   171674.0    "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
209.02803   384802.0    "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
209.99982   113563.0    "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
211.00719   472507.0    "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
212.01517   66934.0     "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
213.00288   312895.0    "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
214.01096   51013.0     "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
215.02534   55407.0     "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
220.9915    95557.0     "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
221.97609   58129.0     "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
222.00006   181469.0    "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
223.00748   74723.0     "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
223.9912    1241221.0   "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
226.03568   99992.0     "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
227.98999   56867.0     "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
228.9734    154659.0    "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
228.99759   849754.0    "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
229.9576    291454.0    "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
230.96507   364210.0    "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
231.97353   309882.0    "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
232.98094   634253.0    "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
233.00957   190835.0    "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
233.99303   64478.0     "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
236.01566   50291.0     "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
239.00291   79639.0     "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
240.99757   4112806.0   "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
242.00581   1279056.0   "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
246.98367   100821.0    "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
248.98016   83634.0     "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
248.9865    48588.0     "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
249.9944    112801.0    "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
251.02658   84213.0     "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
252.03403   720952.0    "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
256.96869   464576.0    "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
257.95212   120792.0    "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
258.96021   600062.0    "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
261.00433   486923.0    "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
268.00449   56951.0     "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
268.99277   70677.0     "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
270.00082   107703.0    "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
270.98462   439596.0    "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
274.97897   367619.0    "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
276.97476   4577284.0   "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
280.02945   127558.0    "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
282.0246    396042.0    "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
284.96323   117220.0    "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
288.01102   1894072.0   "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
290.03122   319337.0    "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
298.97946   85527.0     "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
302.03137   2921622.0   "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
303.0383    181158.0    "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
316.00662   372285.0    "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
318.00153   484008.0    "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
320.04153   58056.0     "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
338.00775   410316.0    "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
345.99677   2618042.0   "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"

SCANNUMBER: 5260
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H14N5O2BrCl2
INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
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
COMPOUND_NAME: Chlorantraniliprole
RETENTION_TIME: 6.589343
PRECURSOR_MZ: 481.9785
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
283.92297   5735542.0   "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
450.93774   4907420.0   "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
463.96796   71876.0     "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
481.97949   1501231.0   "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"

SCANNUMBER: 9818
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H8N4Cl2
INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Clofentezine
RETENTION_TIME: 7.397017
PRECURSOR_MZ: 303.0207
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
92.0498     44376.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
102.03414   382179.0    "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
120.04463   495630.0
130.04021   2783936.0   "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
138.01057   2494447.0   "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"

SCANNUMBER: 5584
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H15N3
INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyprodinil
RETENTION_TIME: 6.669806
PRECURSOR_MZ: 226.1346
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 68
89.03882    250501.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05441    2917894.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0498     1832571.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
92.06236    327913.0    "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
93.0575     7935048.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06544    551055.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04928    1106686.0
104.04984   578815.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
105.04505   751939.0    "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
106.06546   3348979.0   "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
107.07314   366893.0    "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
108.06842   996581.0
108.08108   5293585.0   "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
109.0761    435067.0    "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
110.06014   373109.0
115.0543    340655.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497    1136768.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574    936588.0    "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
118.05279   3491518.0   "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
118.06519   1243941.0   "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
119.06059   3591314.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
123.09197   364628.0    "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
124.07606   563904.0
130.06528   192669.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.06062   1377516.0   "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
132.06825   1932161.0
133.07642   3211678.0   "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
134.06033   753709.0
142.06525   584454.0    "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068   1778669.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307   279220.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
144.05594   191195.0    "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
144.08099   2104332.0   "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.07616   882365.0    "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
149.07127   251299.0
156.06825   169085.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
157.0762    329957.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
158.0838    181590.0    "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
159.09198   963940.0    "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
165.06998   303199.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.06058   287846.0    "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
167.07332   1087973.0
168.06824   523675.0    "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
168.08109   896186.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
169.07619   575896.0    "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
170.0843    204211.0
171.09184   238779.0    "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
181.07629   410526.0    "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
182.08427   540213.0    "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
182.09682   243307.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
183.07944   619682.0
183.09206   583441.0    "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
184.08746   1461784.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
185.10789   904319.0    "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
191.07323   180652.0
193.07642   1237200.0   "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
194.08405   2240403.0
196.08698   270421.0    "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
197.09528   430359.0
198.10313   664506.0    "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
199.11044   212040.0
207.0918    1191559.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
208.10004   666594.0
209.10754   1644491.0   "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
210.10275   4134248.0   "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
211.11086   699261.0
224.1181    912227.0    "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
226.13422   16374867.0  "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"

SCANNUMBER: 614
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H10N6
INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyromazine_1
RETENTION_TIME: 0.7250975
PRECURSOR_MZ: 167.1043
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
85.05116    569181.0    "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
108.05576   364390.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
110.0462    49797.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
125.08251   178192.0    "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
127.07288   24861.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
139.07271   33973.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
150.0777    7345.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
151.07292   35146.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
167.10403   54669.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"

SCANNUMBER: 946
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H10N6
INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyromazine_2
RETENTION_TIME: 1.057777
PRECURSOR_MZ: 167.1043
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
85.05095    323769.0
100.08693   5287.0
108.05576   223896.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
110.0462    30873.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
112.06189   4105.0      "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
125.08213   95867.0     "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
127.07288   11228.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
139.07271   22781.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
150.0777    3986.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
151.07292   16833.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
155.01868   3272.0
167.10403   33800.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"

SCANNUMBER: 7508
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H22N2O3
INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
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
COMPOUND_NAME: Dimoxystrobin
RETENTION_TIME: 7.042906
PRECURSOR_MZ: 327.1716
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 25
89.03882    267042.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05465    1177860.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05786    587003.0
106.06546   63219.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
116.0497    4287725.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574    207058.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.06553   62777.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
121.06523   72575.0     "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
121.08883   992075.0    "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
122.09238   613096.0
134.06033   559976.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
135.08092   79495.0     "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
148.07639   58182.0     "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
148.11266   1671042.0   "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
149.10986   53924.0
149.11572   1649040.0
178.0778    129475.0    "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
180.08119   207313.0    "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
193.10162   104706.0    "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.09711   110382.0    "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
195.10469   223024.0    "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
221.09647   105352.0    "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
222.09152   46935.0     "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
222.10396   66419.0
223.09956   719508.0

SCANNUMBER: 11226
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H22N2O
INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Fenazaquin
RETENTION_TIME: 7.977267
PRECURSOR_MZ: 307.1813
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 14
91.05441    199112.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
103.05439   73599.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04984   64148.0     "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
105.0702    917430.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
117.06997   181158.0    "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.0857    712865.0    "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
121.10135   76811.0     "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
130.02905   143777.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
131.08598   2116571.0   "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
133.10155   485868.0    "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
145.10149   85536.0     "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
146.10915   4833104.0   "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
147.05551   4215618.0   "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
161.13255   3701806.0   "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"

SCANNUMBER: 5614
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17NO2Cl2
INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
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
COMPOUND_NAME: Fenhexamid
RETENTION_TIME: 6.679342
PRECURSOR_MZ: 302.0717
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
95.01299    111399.0    "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
97.10134    4001007.0   "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
142.00574   470488.0    "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
143.0134    1124724.0   "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
177.98218   162637.0    "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
302.0708    49250.0     "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"

SCANNUMBER: 10879
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C24H27N3O4
INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
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
COMPOUND_NAME: Fenpyroximate
RETENTION_TIME: 7.825895
PRECURSOR_MZ: 422.2081
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 90
91.04206    117996.0    "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
91.05465    106024.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
92.0498     87696.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
93.05774    260654.0    "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
94.04169    108699.0    "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04953    62385.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
95.06073    350683.0    "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
96.06861    923552.0    "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
104.04984   232471.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
106.06546   218843.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.02439   77423.0     "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
107.04966   430579.0    "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
109.04004   148437.0    "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
110.0716    266167.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.05566   267693.0    "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
112.06348   143921.0
113.07121   165810.0    "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
117.05774   475621.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.06553   207059.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
121.0638    98676.0
121.07632   211577.0    "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
122.07175   1015735.0   "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
123.05569   588803.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
124.05084   136544.0    "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
129.05762   234973.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
130.06567   646047.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
131.06102   64470.0     "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
131.07352   162979.0    "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
132.04504   124496.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
132.06866   204911.0
135.04469   1656891.0   "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
136.05099   82782.0     "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
137.05911   95506.0
138.06671   5569473.0   "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
139.0507    103856.0    "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
141.05769   86459.0     "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.05298   63910.0
142.0657    196862.0    "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
143.06068   233150.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
143.07355   214610.0    "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
144.0448    925002.0    "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
144.06847   64229.0     "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
144.08099   258802.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.0527    116335.0    "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
145.06537   86828.0     "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
145.07661   796518.0    "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
146.06033   143788.0    "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
146.08401   227348.0    "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
155.04976   327910.0    "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
155.06065   279544.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06877   75745.0     "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
157.05295   67758.0
157.0614    631707.0    "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
157.0762    440265.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
158.06033   63862.0     "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
158.08434   1135306.0   "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
159.06828   1092296.0   "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
159.09198   191557.0    "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
160.07613   68662.0     "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
169.07677   248853.0    "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
170.06049   475510.0    "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
170.0843    65958.0
171.05582   124587.0    "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
171.09184   186652.0    "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
172.07626   63322.0     "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
172.08717   90299.0     "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
173.07166   613565.0    "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
174.07939   186701.0    "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
174.10281   124566.0    "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
183.0555    60224.0     "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
185.0714    282332.0    "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
186.05576   83272.0     "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
186.10275   837404.0    "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
187.08711   307005.0    "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
187.11115   179545.0
188.08208   68182.0     "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
188.09454   56664.0     "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
189.10245   172485.0    "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
197.0715    161124.0    "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
198.07919   265419.0
199.07426   148687.0
199.08707   368116.0    "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
200.08215   638373.0    "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
201.10309   239504.0    "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
202.09793   790032.0    "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
214.09836   4878472.0   "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
215.10576   1548726.0
230.09335   285190.0    "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
231.10078   772223.0
366.14682   271014.0    "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"

SCANNUMBER: 1609
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6N3OF3
INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
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
COMPOUND_NAME: Flonicamid
RETENTION_TIME: 1.603478
PRECURSOR_MZ: 230.054
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
98.04052    1513015.0   "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
101.01998   130358.0    "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
126.03515   270418.0    "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
128.0309    1130827.0   "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
129.03873   894240.0
134.04785   187862.0
135.03584   106359.0    "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
136.04333   85854.0
140.03102   72212.0     "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
144.02579   576288.0    "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
146.02148   1739781.0   "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
147.02966   723489.0
148.03722   5717933.0   "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
153.04604   178370.0    "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
155.04199   750642.0    "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
156.02586   62411.0     "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
164.03217   431199.0    "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
174.01654   1374723.0   "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
175.0481    152887.0    "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
176.0318    1685318.0   "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
183.0369    1014810.0   "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
203.04269   761411.0    "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"

SCANNUMBER: 7721
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H16N4O5ClF
INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
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
COMPOUND_NAME: Fluoxastrobin
RETENTION_TIME: 7.061409
PRECURSOR_MZ: 459.0882
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 85
90.03426    262008.0    "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
93.0339     81235.0     "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
95.04953    126363.0    "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
104.04984   132927.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
105.04505   96553.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
106.02911   119639.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
111.04436   132213.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
118.05279   109270.0    "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
119.03689   143696.0    "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
120.04464   501451.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
122.04026   150489.0    "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
129.01041   330269.0    "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
129.04503   292390.0    "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
130.02905   326516.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
130.04021   649052.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
132.04463   118853.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
134.04034   93930.0     "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
138.011     2207225.0   "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
138.99483   184424.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00627   992155.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
144.03229   102927.0    "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
145.04005   956703.0    "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
150.03526   1178492.0   "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
151.00616   106379.0    "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
154.04019   85122.0     "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
157.04028   88434.0     "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
159.036     96008.0     "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
160.02722   141264.0    "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
160.04352   103289.0
161.03488   323066.0    "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
162.03548   140596.0    "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
162.04268   203634.0    "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
162.0554    114359.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
163.00633   194952.0    "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
163.05046   168483.0    "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
164.03441   768408.0    "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
168.00159   464518.0    "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
170.03549   190735.0    "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
175.03069   390492.0    "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
176.0387    156295.0    "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
178.02998   1064297.0   "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
179.00104   397625.0    "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
183.99632   171687.0    "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
188.03847   7591765.0   "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
188.05785   92062.0
189.04591   91704.0     "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
190.04181   129380.0
191.02574   180590.0    "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
202.04166   121581.0    "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
205.04123   347646.0    "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
205.06093   241613.0    "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
214.00674   231209.0    "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
214.0412    97985.0     "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
216.05721   78878.0     "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
218.03612   98376.0     "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
223.00748   102872.0    "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
223.9912    115573.0    "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
225.05933   90781.0     "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
228.04449   112509.0    "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
229.02827   136264.0    "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
230.03622   724472.0    "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
240.04454   142077.0    "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
241.05283   128789.0    "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
244.05261   88750.0     "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
246.0312    274116.0    "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
251.06181   83031.0     "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
252.06947   77596.0     "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
255.03178   103007.0    "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
257.04721   91609.0     "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
266.01273   226670.0    "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
274.06223   117152.0    "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
277.06509   115503.0    "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
278.07285   221625.0    "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
279.05734   137186.0    "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
280.06467   243149.0    "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
304.0531    127719.0    "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
306.0679    3047910.0   "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
313.04251   87383.0     "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
315.03339   303129.0    "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
318.06851   266951.0    "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
331.0636    304000.0    "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
340.02972   444209.0    "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
342.04449   118004.0    "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
367.03973   216560.0    "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
383.03424   104628.0    "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"

SCANNUMBER: 3979
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H16NO2F3
INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
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
COMPOUND_NAME: Flutolanil
RETENTION_TIME: 6.193638
PRECURSOR_MZ: 324.1214
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
111.04436   4020810.0   "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
121.03985   3392917.0
130.02905   2402830.0   "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
145.02599   877135.0    "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
166.06538   168609.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
173.02094   3306207.0   "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
194.0601    203214.0    "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
214.06641   383897.0    "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
222.05511   217155.0    "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
242.05533   161728.0
242.06139   15929322.0  "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
262.06796   878870.0    "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"

SCANNUMBER: 3970
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
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
COMPOUND_NAME: Furalaxyl
RETENTION_TIME: 6.193638
PRECURSOR_MZ: 302.1392
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 1
95.01299    22120298.0  "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"

SCANNUMBER: 2732
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H14N2OCl2
INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
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
COMPOUND_NAME: Imazalil
RETENTION_TIME: 3.913752
PRECURSOR_MZ: 297.0566
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 17
102.04659   83349.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
109.0761    370634.0    "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
122.99966   169161.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
129.07021   173674.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
137.01562   175055.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.02319   151710.0
141.0703    676682.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
149.01559   103927.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344   201572.0
158.97626   8128112.0   "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03893   173925.0
172.99223   1736974.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
175.03131   122074.0    "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
176.0387    901695.0
186.97179   139839.0    "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
200.98682   142186.0    "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
255.00883   411510.0    "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"

SCANNUMBER: 2109
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10N5O2Cl
INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
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
COMPOUND_NAME: Imidacloprid
RETENTION_TIME: 3.079668
PRECURSOR_MZ: 256.0602
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 36
99.05553    45726.0     "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
105.04505   49039.0     "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
106.06546   54345.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.06065   64812.0     "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
113.00283   42520.0     "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
119.04804   44604.0
119.06059   69901.0     "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
120.05593   48869.0     "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
126.01085   269914.0    "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
127.01869   53555.0     "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
128.02625   263416.0    "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
131.06062   65155.0     "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
132.05562   39478.0     "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
133.06364   158210.0
133.076     126641.0    "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
134.07159   138270.0    "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
141.02173   133666.0    "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
146.05891   66316.0
146.0717    317182.0    "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
147.06651   418911.0    "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
148.08702   165957.0    "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
158.07153   211685.0    "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
159.06667   39062.0     "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
159.07906   265140.0
166.01717   43422.0     "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
167.03738   137027.0    "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
173.08266   507123.0    "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
174.09048   481291.0
175.09782   2784924.0   "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
180.03256   49532.0     "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
181.02791   160573.0    "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
191.09306   100802.0    "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
194.04849   73037.0     "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
208.05171   91411.0
209.05724   1316587.0
209.05885   3531093.0   "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"

SCANNUMBER: 7168
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22NO4Cl
INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
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
COMPOUND_NAME: Mandipropamid
RETENTION_TIME: 6.964275
PRECURSOR_MZ: 412.1314
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
204.10207   530532.0    "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
328.11053   16472820.0  "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
356.10495   7175862.0   "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
412.04471   215694.0
412.13226   2828841.0   "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"

SCANNUMBER: 7089
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13N3
INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
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
COMPOUND_NAME: Mepanipyrim
RETENTION_TIME: 6.936112
PRECURSOR_MZ: 224.1185
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 102
89.03882    517274.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.03403    2492239.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
91.04182    279822.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
91.05441    689902.0    "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
92.0498     1156467.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     1581720.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.04169    907699.0
94.06544    4247548.0   "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
95.04928    7648441.0
96.04461    836099.0
104.04984   9863130.0   "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
105.04505   4799141.0   "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
105.05748   280682.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
106.05285   481449.0
106.06546   21345988.0  "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
107.06065   1636304.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
107.07314   792818.0    "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
115.05464   3041902.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497    1214108.0   "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
117.0574    623912.0    "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.05279   352181.0    "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
118.06553   2089902.0   "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.06059   6016274.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
121.07632   4716914.0   "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
122.06017   546355.0
124.07606   570495.0
128.04958   351035.0    "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
128.06239   268794.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.04503   342815.0    "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
129.05762   223642.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
129.07021   809903.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.04021   505143.0    "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
130.05293   226615.0
130.06528   631733.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.06062   6745162.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
132.06825   1922003.0
139.05466   759207.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.08679   888214.0
140.0497    2660486.0   "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769   432867.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.06525   4535240.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068   6551342.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307   827696.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
146.06033   239932.0
146.0717    582762.0    "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
147.07945   1981982.0
149.07127   472905.0
152.06248   907036.0
153.06992   747588.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.06532   634466.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065   477098.0    "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
156.06825   343240.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
156.08081   938982.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
157.0762    689823.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
157.08888   215289.0
158.08434   241364.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
159.09198   967686.0    "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
160.07613   1334605.0
165.05745   274138.0
166.06538   1659086.0   "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
167.06058   783829.0    "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
167.07332   1978108.0
168.06824   5290008.0   "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
168.08109   220063.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
169.06438   286507.0
169.07619   592750.0    "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
170.0968    225887.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
178.06569   490619.0    "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
179.06082   272597.0    "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
179.07304   1573880.0
180.08119   4503916.0   "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
181.07629   4276790.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
181.08871   558180.0
182.08427   8178091.0   "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
182.09682   299282.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
183.07944   1118528.0
183.09206   3652070.0   "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
184.08746   3084619.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
184.09952   366883.0    "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
185.0714    378043.0
190.06572   671329.0    "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
191.06046   256444.0    "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
191.07323   287427.0
192.06876   5238670.0
193.07642   340761.0    "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
194.0717    335171.0    "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
194.08405   455850.0
195.09225   1664615.0   "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
196.0995    1003846.0
197.09528   319437.0
197.10789   734438.0    "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
205.07669   7605397.0   "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
206.08452   12079029.0
207.0798    627312.0
207.0918    5892684.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
208.08714   6327165.0   "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
208.09923   895713.0
209.09537   7619410.0
221.09558   532629.0
222.10307   5281894.0   "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
223.11121   2054946.0
224.119     13923746.0  "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"

SCANNUMBER: 1471
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14N4O3
INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
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
COMPOUND_NAME: Dinotefuran
RETENTION_TIME: 1.502809
PRECURSOR_MZ: 203.1141
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 13
87.07939    212770.0
100.0872    147065.0    "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
101.09495   14292.0
112.08705   103076.0    "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
113.09509   522233.0
114.10273   536607.0    "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
127.11057   50518.0
128.11842   69200.0     "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
129.08989   1106553.0
129.12611   128089.0
157.12112   345152.0
173.11627   46987.0
203.11415   399504.0    "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"

SCANNUMBER: 8648
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C24H16N4O2F6
INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Metaflumizone
RETENTION_TIME: 7.19479
PRECURSOR_MZ: 507.1251
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 33
89.03882    112603.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
92.0498     159120.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     96261.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
110.06045   137716.0    "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
116.0497    2188022.0   "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
128.04958   82526.0     "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
159.04192   72170.0     "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
171.04201   111513.0    "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
174.05289   67561.0     "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
176.03242   127986.0    "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
177.04025   145377.0    "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
178.04784   4081576.0   "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
190.065     44917.0     "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
191.07323   105042.0    "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
204.02695   55744.0     "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
218.08452   1276107.0
219.09236   53088.0     "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
220.05638   42611.0     "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
221.05324   329863.0    "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
233.05731   59799.0     "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
238.06659   64784.0     "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
240.06252   447032.0    "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
245.07082   222043.0    "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
247.06392   273902.0    "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
247.06705   1414469.0   "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
260.0687    348712.0    "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
267.07318   2569566.0   "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
273.06406   84541.0     "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
273.07617   78440.0     "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
286.07156   143270.0
287.07932   2154516.0   "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
288.0871    575359.0
330.08609   207585.0    "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"

SCANNUMBER: 3592
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H21NO4
INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
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
COMPOUND_NAME: Metalaxyl
RETENTION_TIME: 5.550616
PRECURSOR_MZ: 280.1547
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 24
91.05441    81742.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.06991   446715.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
117.0574    85397.0     "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.06519   181419.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.0857    203031.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.081     86040.0     "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.08883   168662.0    "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
130.06528   459915.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.0731    294735.0    "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08089   1629425.0   "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08878   1053467.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
134.09659   2186175.0   "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
144.08099   390383.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.08881   2412390.0   "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
146.09682   729220.0    "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
147.10434   123350.0
148.11217   2255058.0   "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
150.09151   223495.0    "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
158.0966    105904.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
160.11201   8036024.0   "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
162.12798   1800051.0   "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
164.10716   139534.0    "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
192.13879   614235.0    "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
220.13348   136200.0    "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"

SCANNUMBER: 4181
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N4Cl
INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
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
COMPOUND_NAME: Myclobutanil
RETENTION_TIME: 6.259462
PRECURSOR_MZ: 289.1221
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 18
89.03882    46919.0     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.99973    29039.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
115.05431   84807.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06212   93918.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01308   47666.0
125.01533   2894088.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
128.04958   45144.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
130.06528   66651.0     "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
137.01562   42490.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
149.01559   47429.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.0106    90969.0     "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
151.03107   531808.0    "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
153.06992   32172.0     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
164.02652   222253.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
166.04185   38601.0     "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
168.09337   31175.0
175.03131   41390.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
178.04208   93247.0     "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"

SCANNUMBER: 3029
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18N2O4
INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
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
COMPOUND_NAME: Oxadixyl
RETENTION_TIME: 4.402048
PRECURSOR_MZ: 279.1344
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
102.05517   448694.0    "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
132.08089   139055.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08878   111093.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
160.07613   49235.0     "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
192.10234   94587.0     "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
219.11325   4470994.0   "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
279.13367   216370.0    "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"

SCANNUMBER: 7968
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H16N3O2Cl3
INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
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
COMPOUND_NAME: Prochloraz
RETENTION_TIME: 7.089308
PRECURSOR_MZ: 376.0388
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
265.95453   2776909.0   "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
308.00125   53942956.0  "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
376.03964   3704219.0   "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"

SCANNUMBER: 2214
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
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
COMPOUND_NAME: Prometon_1
RETENTION_TIME: 3.185351
PRECURSOR_MZ: 226.1667
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1248785.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    2045746.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
97.03974    2776563.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    223643.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761   783556.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"

SCANNUMBER: 2376
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
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
COMPOUND_NAME: Prometon_2
RETENTION_TIME: 3.288845
PRECURSOR_MZ: 226.1663
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    3992152.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
97.03974    3296917.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    143123.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
113.0825    152844.0    "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
127.09787   169642.0    "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112    167032.0
138.07761   953215.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"

SCANNUMBER: 1328
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N5O
INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
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
COMPOUND_NAME: Pymetrozine
RETENTION_TIME: 1.373368
PRECURSOR_MZ: 218.1044
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 2
96.04461    383408.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
105.04506   15166273.0  "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"

SCANNUMBER: 3243
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15NO2
INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
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
COMPOUND_NAME: Pyracarbolid
RETENTION_TIME: 4.72542
PRECURSOR_MZ: 218.1182
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
92.04956    222486.0
95.04928    559755.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
97.02871    2882447.0   "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
97.06489    514552.0    "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
105.04477   279492.0
107.04936   2653095.0   "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
115.03907   949155.0
125.05998   14590636.0  "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"

SCANNUMBER: 3684
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13N3
INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
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
COMPOUND_NAME: Pyrimethanil
RETENTION_TIME: 5.598423
PRECURSOR_MZ: 200.1186
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 43
91.05441    269141.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0498     1006183.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     798806.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
95.04928    864623.0
105.04505   538940.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
107.06065   6806452.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
115.05464   651194.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0497    189558.0    "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0574    297627.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.05279   470418.0    "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
118.06519   941436.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.06059   1862863.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
125.07124   2658422.0
129.07021   373721.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.06062   510426.0    "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
132.08089   163131.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
139.05466   180641.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.0497    332716.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769   348146.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
142.06525   1271766.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.06068   2584610.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
143.07307   643411.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
154.06532   150404.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06065   150810.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06825   358067.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
156.08081   843618.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
158.08434   235445.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
158.0966    250403.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
159.09198   1057014.0   "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
166.06538   692025.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
167.07332   885398.0
168.06824   6869380.0   "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
173.10771   334158.0    "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
173.50755   193551.0
181.07629   2021052.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
182.08163   471666.0
182.08427   7602030.0   "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
183.09206   8147444.0   "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
184.08679   232595.0    "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
185.09505   609372.0
198.10313   499158.0    "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
199.11044   154902.0
200.11862   13352280.0  "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"

SCANNUMBER: 10159
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19NO3
INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
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
COMPOUND_NAME: Pyriproxyfen
RETENTION_TIME: 7.483148
PRECURSOR_MZ: 322.1441
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 21
91.05465    1995486.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04953    2794273.0   "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
96.04461    57722984.0  "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
105.04505   1487815.0
105.0702    2138528.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05464   2166874.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04944   13154060.0  "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
128.06239   2789226.0   "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021   18069414.0  "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
133.06531   2250340.0   "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
134.07285   5007071.0   "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
141.07028   4802710.0   "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
153.07043   578116.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
155.06065   601649.0
157.06509   3489445.0   "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
170.07298   834102.0
181.06517   682957.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
185.05991   13867037.0  "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
186.06801   602621.0
194.07315   653455.0    "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
199.07576   804230.0    "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"

SCANNUMBER: 5448
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO2
INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
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
COMPOUND_NAME: Mepronil
RETENTION_TIME: 6.63015
PRECURSOR_MZ: 270.1492
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 8
91.05465    4818532.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
107.04936   268915.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
108.0449    232011.0    "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
109.0651    1528311.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
111.04436   177960.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
119.04979   16405699.0  "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
119.0592    353581.0
136.03949   166339.0    "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"

SCANNUMBER: 3190
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
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
COMPOUND_NAME: Spiroxamine_2
RETENTION_TIME: 4.628222
PRECURSOR_MZ: 298.2747
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
100.11219   10585697.0  "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
102.09142   415934.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
126.12786   286929.0    "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
144.13857   10367585.0  "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"

SCANNUMBER: 8797
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24N3OCl
INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
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
COMPOUND_NAME: Tebufenpyrad
RETENTION_TIME: 7.223254
PRECURSOR_MZ: 334.1692
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 17
90.01088    682936.0    "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
91.05441    694638.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.0702    2926113.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08593   482744.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
117.02172   17275010.0  "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
117.06997   1213127.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.0857    4335492.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
130.02946   271510.0    "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
131.08559   179894.0    "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.09351   4494128.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
145.05318   15327344.0  "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
145.10149   224176.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11679   8812113.0   "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
171.03239   1499108.0   "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
188.05853   456215.0    "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
200.05861   396435.0    "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
334.16821   933979.0    "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"

SCANNUMBER: 2214
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
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
COMPOUND_NAME: Terbumeton_1
RETENTION_TIME: 3.185351
PRECURSOR_MZ: 226.1667
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
114.06643   4195590.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"

SCANNUMBER: 2376
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
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
COMPOUND_NAME: Terbumeton_2
RETENTION_TIME: 3.288845
PRECURSOR_MZ: 226.1663
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1795800.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
114.06643   5615716.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
125.0461    170765.0    "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
127.09787   169642.0    "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112    167032.0
138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755   208846.0    "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"

SCANNUMBER: 4753
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16N3O2Cl
INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
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
COMPOUND_NAME: Triadimefon
RETENTION_TIME: 6.495691
PRECURSOR_MZ: 294.101
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 34
91.05441    220380.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.03366    110759.0    "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
94.04145    226678.0    "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04928    293143.0    "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
98.99973    2161492.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
103.03109   47635.0     "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
105.04505   158971.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
107.04936   77343.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
109.0651    56624.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
110.03504   91263.0     "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
110.99978   78358.0     "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
111.04436   239293.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
113.0154    1133437.0   "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
119.04944   129126.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.06059   60561.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
120.05734   170448.0    "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.03985   123630.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
125.01533   88037.0     "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
126.99488   4331208.0   "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
127.03099   234800.0    "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
129.01041   2984985.0   "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
133.10155   53571.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
137.01562   52817.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
139.00583   1903109.0   "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
141.0105    4051184.0   "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
146.07265   75724.0     "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
147.08089   154110.0    "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
155.02592   1609516.0   "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
159.02092   270169.0    "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
161.09631   105167.0    "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
173.50877   58953.0
175.07544   124355.0    "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
190.09877   46793.0     "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
197.073     124633.0    "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"

SCANNUMBER: 8085
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19N2O4F3
INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
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
COMPOUND_NAME: Trifloxystrobin
RETENTION_TIME: 7.117416
PRECURSOR_MZ: 409.1378
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 20
89.03905    311273.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05465    552137.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
105.07049   281496.0    "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
116.05004   3644672.0   "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
117.05774   1059431.0   "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
118.06553   996646.0    "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
119.04944   261371.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
130.06567   752094.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
131.07352   3968814.0   "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
132.04504   549533.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
132.08128   1313192.0   "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
134.06033   476020.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
145.02644   9201794.0   "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
146.06033   1786913.0   "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
147.06844   435652.0    "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
161.0475    625467.0
163.03706   449951.0    "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
173.03255   3885334.0   "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
186.05302   16153518.0  "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
206.08214   362046.0    "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"

SCANNUMBER: 7511
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16Cl3NO2
INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
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
COMPOUND_NAME: Zoxamide
RETENTION_TIME: 7.042906
PRECURSOR_MZ: 336.0327
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
122.99966   189624.0    "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
158.97681   2350836.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.99211   84080.0     "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
176.98717   132424.0    "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
186.97179   7551578.0   "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
186.98138   1310863.0
203.99802   105210.0    "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"

SCANNUMBER: 10658
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H8NOCl2F
INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
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
COMPOUND_NAME: Quinoxyfen
RETENTION_TIME: 7.693292
PRECURSOR_MZ: 308.0046
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 28
113.04024   951160.0    "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
123.00003   519051.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
123.03591   2234640.0
133.05254   505534.0    "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
150.01109   1173838.0   "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
162.01112   4388227.0   "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
168.02145   1536952.0   "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
178.01723   957090.0
183.97221   586345.0    "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
184.97952   1042789.0   "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
196.98022   34758736.0  "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
209.06372   991608.0
210.0717    743797.0    "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
212.97452   543051.0
213.98238   16892596.0  "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
217.02182   350576.0    "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
219.02536   368183.0    "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
225.03487   908834.0
237.05934   2476225.0
238.06659   390133.0    "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
244.03317   3467599.0   "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
245.04095   5069296.0
253.02917   653474.0
254.03786   417640.0    "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
272.02798   14312807.0  "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
280.00934   1380984.0   "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
287.99789   1053238.0   "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
308.00415   16622164.0  "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"

SCANNUMBER: 10564
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22O6
INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
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
COMPOUND_NAME: Rotenone
RETENTION_TIME: 7.674882
PRECURSOR_MZ: 395.1498
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 118
91.05441    20240.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
94.04169    8976.0      "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
95.04953    15733.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
96.05724    5644.0      "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
103.05439   9409.0      "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.04505   12948.0
105.0702    18947.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04936   14407.0     "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
108.05726   28276.0     "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
109.0651    27746.0     "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
115.05464   7748.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
118.04178   6690.0      "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
119.04944   11358.0     "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
119.0857    16350.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06523   31422.0     "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
122.03665   11422.0     "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
123.04434   5563.0      "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
124.05232   66924.0     "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
125.05998   10770.0     "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
128.06239   12472.0     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021   21798.0     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.04935   9618.0      "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.05725   6374.0      "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
133.02864   9569.0      "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
133.06488   59218.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
135.04427   48791.0     "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
135.08092   12734.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.05228   31669.0     "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
137.05997   22461.0     "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
139.07579   190263.0    "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
141.07028   6275.0      "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
142.07797   14608.0
143.08594   13615.0     "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
144.05733   5067.0
145.0649    8486.0      "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
147.04451   61525.0     "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
147.08089   94625.0     "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
148.0522    39063.0     "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
149.02341   19610.0     "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
149.06003   21143.0     "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
150.06783   16274.0     "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
151.03905   10391.0     "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
151.07541   203001.0    "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
152.04688   7942.0      "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
152.06248   13044.0
153.05467   9160.0      "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
155.0705    50109.0     "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
155.08604   5247.0      "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
157.06509   11481.0     "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
157.10156   7250.0      "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
159.0446    58047.0     "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
160.05222   12860.0     "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
161.02338   80194.0     "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
161.0601    108267.0    "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
161.09631   10911.0     "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
162.0676    99660.0     "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
163.03929   24087.0     "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
163.07561   12092.0     "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
164.04738   8000.0      "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
165.05518   11042.0     "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
165.06599   31937.0
165.09103   67666.0     "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
167.03391   16070.0     "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
167.07042   68033.0     "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
167.08607   14650.0
169.06497   20549.0     "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
170.07298   47466.0
171.0444    8000.0      "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
171.08104   35499.0     "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
173.06004   17137.0     "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
174.06767   6932.0      "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
175.03938   17059.0     "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
175.07544   21766.0     "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
176.04684   21189.0     "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
177.05479   232262.0    "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
178.05867   5911.0
178.0625    25475.0     "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
179.07047   162479.0    "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
181.04948   12121.0     "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
183.08076   4979.0      "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
185.05991   48654.0     "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
185.09641   26209.0     "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
187.03905   10827.0     "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
188.04747   5292.0
189.05499   13091.0     "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
189.09126   53174.0     "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
191.07039   460509.0    "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
192.07661   134602.0
192.07805   420800.0
193.04977   5384.0      "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
193.0865    52606.0     "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
195.08057   343831.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
197.05963   10859.0     "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
198.06796   244073.0    "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
199.07576   11375.0     "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
201.09085   5454.0      "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
203.07065   271508.0    "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
205.0499    11121.0     "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
211.07547   11767.0     "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
213.05545   8031.0      "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
213.09134   496635.0    "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
219.06538   18652.0     "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
220.07301   15899.0
223.07542   20667.0     "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
226.06303   9493.0      "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
229.08595   8069.0      "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
241.08595   34858.0     "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
309.07611   9652.0      "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
319.09708   7916.0      "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
321.11215   19786.0     "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
331.09756   10399.0     "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
333.11328   6140.0      "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
334.08463   6723.0
335.12769   6532.0      "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
337.1073    11225.0     "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
347.091     7782.0      "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
349.10764   9303.0      "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
377.13797   5836.0      "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"

SCANNUMBER: 2214
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
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
COMPOUND_NAME: Secbumeton_1
RETENTION_TIME: 3.185351
PRECURSOR_MZ: 226.1667
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"

SCANNUMBER: 2376
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
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
COMPOUND_NAME: Secbumeton_2
RETENTION_TIME: 3.288845
PRECURSOR_MZ: 226.1663
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
127.09787   169642.0    "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
129.0112    167032.0
138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"

SCANNUMBER: 3100
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
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
COMPOUND_NAME: Spiroxamine_1
RETENTION_TIME: 4.508498
PRECURSOR_MZ: 298.2746
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
100.11219   3396827.0   "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
102.09142   137060.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
126.12786   85740.0     "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
144.13857   3215019.0   "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"

SCANNUMBER: 6504
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H6N2OS2
INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
SMILES: CSC(=O)c1cccc2c1snn2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Acibenzolar-S-methyl
RETENTION_TIME: 7.209623
PRECURSOR_MZ: 210.9997
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 19
90.96726    85952.0     "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
91.05441    657143.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04928    118440.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.00319    401311.0
104.02592   176500.0    "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
105.04505   89136.0     "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
106.99528   418903.0    "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
108.00302   780675.0
109.0107    470651.0    "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
111.02646   108320.0    "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
121.01091   958564.0    "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
122.01855   285730.0
134.99037   663158.0    "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
135.99904   120240.0
136.00926   5947453.0
139.97499   2000969.0
152.98305   216362.0    "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
167.97003   464522.0
210.99977   327401.0    "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"

SCANNUMBER: 3267
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H24N4O3S
INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
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
COMPOUND_NAME: Bupirimate
RETENTION_TIME: 6.076324
PRECURSOR_MZ: 317.1649
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 55
86.07153    235598.0    "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
93.07003    108137.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.06072    255743.0    "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
95.08585    244503.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
96.04461    1438629.0   "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
96.08099    127976.0    "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
97.03999    368735.0    "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
98.06032    1406789.0   "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
107.07314   137145.0    "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
108.01175   7604676.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
109.0761    227922.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06014   169356.0    "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
110.0716    162792.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
110.09671   354193.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
120.081     147452.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
122.07138   411681.0    "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
122.09673   123475.0    "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
123.05569   195728.0    "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
123.09197   115035.0    "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
124.06344   181991.0
136.0872    149699.0    "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
137.05867   120788.0
137.09485   160672.0
138.06628   1098460.0   "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
138.09154   233604.0    "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
138.10286   398553.0    "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
139.07446   1057776.0
139.12334   148466.0    "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
140.10709   5071826.0   "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
148.08701   244501.0    "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
150.10286   2737236.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
151.07442   131788.0
151.11079   210989.0
151.12326   149447.0    "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
152.08211   600122.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
164.08234   442472.0    "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
165.08989   1444691.0
165.10242   2298446.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
166.09755   10809536.0  "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577   1006139.0
179.12965   335810.0    "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
180.11362   538952.0    "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
180.14995   435438.0    "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
182.12912   1149384.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
191.11787   124435.0    "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
192.14951   246681.0    "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
193.13402   1395706.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
194.12903   1925937.0   "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
208.14435   1874942.0   "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
209.17653   127377.0    "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
210.15997   6891096.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
224.17574   413548.0    "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
237.20732   1204267.0   "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
262.08615   349666.0
272.10626   143082.0    "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"

SCANNUMBER: 5627
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H23N3OS
INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
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
COMPOUND_NAME: Buprofezin
RETENTION_TIME: 7.028851
PRECURSOR_MZ: 306.1638
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
86.06017    3955916.0   "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
95.04928    722739.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.03746   765607.0    "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
102.99629   1020337.0   "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
106.06516   49438552.0  "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
145.04333   786651.0    "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
208.05412   1036458.0   "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"

SCANNUMBER: 2650
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13NO2S
INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Carboxin
RETENTION_TIME: 5.514598
PRECURSOR_MZ: 236.0745
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 21
86.99005    83162.0     "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
89.00569    35962.0     "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
92.0498     113299.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
93.0575     2928372.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
94.06519    52720.0
95.04928    67153.0     "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
99.02643    59993.0     "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
104.04956   151593.0    "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
105.04476   45581.0
115.02152   31967.0     "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
120.04463   57401.0     "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
124.02155   960327.0    "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
128.04956   63924.0     "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
132.04463   580531.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
138.03711   35055.0     "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
143.01614   2499380.0   "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
146.06033   163428.0    "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
148.02174   69210.0     "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
162.03714   126130.0    "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
165.02444   140508.0
166.03207   97516.0     "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"

SCANNUMBER: 4128
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H26NO3ClS
INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
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
COMPOUND_NAME: Clethodim_1
RETENTION_TIME: 6.687163
PRECURSOR_MZ: 360.1401
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 93
89.0422     26517.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
91.05441    49957.0     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.04956    6055.0
93.0575     11783.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
93.07003    33788.0     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06519    21009.0
95.04928    65958.0     "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
95.0856     11343.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.04461    77264.0     "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
98.06032    83926.0     "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
103.05439   27407.0     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.04505   6981.0
105.07019   30263.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06516   86354.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04936   34964.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
107.08563   8621.0      "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.0446    28107.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
108.08108   167346.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651    32723.0     "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
110.06014   31720.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
110.09671   12453.0     "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
111.04435   12775.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
111.06791   6651.0
114.05498   7671.0      "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
114.0916    11353.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
115.0543    6778.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.05739   8001.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
117.06997   20495.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06519   20951.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04944   18911.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.06059   9053.0
119.0857    23128.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.04463   7579.0      "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
120.081     8457.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06487   56724.0     "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.06016   65198.0     "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
122.09673   13384.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
123.04433   7289.0      "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
124.03934   5264.0      "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
124.07605   20748.0     "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
127.02138   23658.0     "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
128.06201   5671.0      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021   5839.0      "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.0731    6698.0      "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
131.08559   5362.0      "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.08089   18560.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.06488   10377.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.10155   8105.0      "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.06033   147188.0    "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
134.09659   13221.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
135.08049   8346.0      "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.03949   70010.0     "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
136.07568   371565.0    "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
136.11234   9112.0      "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
137.05997   23108.0     "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
138.05496   9422.0      "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
138.09154   20890.0     "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
144.08099   5145.0      "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.0649    6292.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.06033   26112.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
146.09634   7672.0      "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
147.04402   77322.0     "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
147.08089   12959.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.0759    20412.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
149.04733   5916.0
149.06003   102646.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
150.05499   6525.0      "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
150.09151   15556.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
150.12804   6161.0      "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
152.07053   18217.0     "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
158.04488   6800.0
160.07613   16467.0     "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
160.11201   5212.0      "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
161.0601    8950.0      "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
161.09631   9597.0      "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
162.0554    6952.0      "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
162.0914    19731.0     "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
163.06274   15231.0     "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
164.07106   350022.0    "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
164.10716   16374.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
166.08664   512799.0    "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
166.12283   13211.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
167.09418   26398.0     "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
173.50754   5344.0
178.08673   16500.0     "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
178.12309   12987.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
180.08443   5978.0      "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
180.10194   6844.0      "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
190.1227    6425.0      "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
192.10233   16067.0     "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
206.11787   6696.0      "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
212.11047   16431.0     "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
240.10542   8682.0      "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"

SCANNUMBER: 7016
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H26NO3ClS
INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
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
COMPOUND_NAME: Clethodim_2
RETENTION_TIME: 7.277172
PRECURSOR_MZ: 360.1401
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 68
89.0422     98238.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
91.05464    171745.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.05774    38046.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
93.07027    136004.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06543    101832.0    "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
95.04953    227900.0    "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
95.08585    40869.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.04461    221541.0    "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
98.06032    529705.0    "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
103.05467   131256.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.07019   127685.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06545   53082.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04936   136788.0    "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
107.08593   34588.0     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.0446    65341.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
108.08108   867554.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.0651    107578.0    "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
110.06044   125419.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
111.04435   54097.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
111.06822   33474.0
114.0916    70953.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
117.07031   92684.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06553   57896.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04944   77592.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.0857    101869.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.081     44118.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06523   314215.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.06016   283363.0    "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
122.09673   58647.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
124.07605   110151.0    "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
127.02138   108658.0    "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
133.10155   43604.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.06033   82368.0     "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
134.09659   80374.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
135.08092   42793.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.07613   1946515.0   "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
136.11234   44348.0     "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
137.05997   112159.0    "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
138.05539   37327.0     "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
138.09154   107538.0    "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
146.06033   140672.0    "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
146.09682   35123.0     "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
147.04449   448482.0    "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
147.06795   32058.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
147.08089   54066.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.0759    90038.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
149.06003   660024.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
150.09151   33706.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
152.07103   119001.0    "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
161.0601    46725.0     "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
161.09631   40686.0     "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
162.09196   88271.0     "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
163.06331   31458.0     "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
164.07106   2144695.0   "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
164.10716   97593.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
166.08664   3133889.0   "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
166.12283   98337.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
167.09418   133413.0    "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
177.07883   31343.0     "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
178.12309   80524.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
179.09425   38320.0     "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
180.10194   39682.0     "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
190.1227    42958.0     "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
192.10233   115116.0    "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
206.11787   45529.0     "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
208.13387   37258.0     "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
212.11047   103531.0    "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
240.10542   87328.0     "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"

SCANNUMBER: 1358
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H8N5O2ClS
INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
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
COMPOUND_NAME: Clothianidin
RETENTION_TIME: 2.767634
PRECURSOR_MZ: 250.0162
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
113.01702   68898.0     "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
131.96729   1556136.0   "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
146.97801   24619.0     "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
168.04659   701063.0
169.05435   2394222.0   "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
172.98125   33776.0
174.9729    46060.0     "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
203.01552   30320.0     "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
204.02304   121736.0
206.01546   199604.0    "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
220.01871   34828.0
250.01668   782407.0    "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"

SCANNUMBER: 4651
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H13N4O2ClS
INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyazofamid
RETENTION_TIME: 6.824718
PRECURSOR_MZ: 325.0526
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 14
108.01175   7160721.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
216.03249   215458.0    "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
217.0407    634975.0
218.0482    106134.0    "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
225.11369   156877.0    "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
226.12143   91884.0
233.06017   429313.0    "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
251.07034   448093.0    "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
251.10664   310661.0
261.09036   1553497.0   "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
279.10236   522333.0
325.052     1817226.0   "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
325.14325   121241.0
325.23611   85648.0

SCANNUMBER: 2873
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H9N4OCl2F3S
INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
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
COMPOUND_NAME: Ethiprole
RETENTION_TIME: 5.828761
PRECURSOR_MZ: 396.991
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 11
212.94865   522963.0    "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
227.9595    466048.0    "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
240.95441   720208.0    "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
254.9706    13822754.0  "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
263.97287   158454.0    "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
271.93167   238242.0    "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
288.95517   162603.0    "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
288.96835   478467.0    "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
315.97946   548987.0
323.93817   233169.0    "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
350.94952   1933706.0   "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"

SCANNUMBER: 3176
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H18O5S
INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
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
COMPOUND_NAME: Ethofumesate
RETENTION_TIME: 6.01901
PRECURSOR_MZ: 287.0957
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
121.06523   2086509.0   "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
149.09618   158152.0    "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
161.0601    278315.0    "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
162.0676    51729.0     "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
163.07561   321436.0    "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
179.07047   102226.0    "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
241.05281   803837.0    "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
259.06424   3450423.0   "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
277.07498   105295.0
287.09497   1000737.0   "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"

SCANNUMBER: 4022
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H17N3OS
INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
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
COMPOUND_NAME: Fenamidone
RETENTION_TIME: 6.626915
PRECURSOR_MZ: 312.1172
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 23
92.0498     32114948.0  "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
103.05439   9639649.0   "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04984   654872.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
118.05279   339058.0    "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
120.081     4707760.0   "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
124.07605   564026.0    "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
133.06364   333596.0
133.07642   2035568.0   "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
134.07159   10042268.0  "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
150.02492   4123380.0
158.07153   1565433.0   "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
161.07108   557286.0    "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
165.04834   2679578.0   "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
170.09679   350930.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
194.09637   1767185.0   "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
195.09152   465030.0    "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
206.08372   504328.0
207.06779   429040.0
211.12321   535099.0    "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
219.09235   850480.0    "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
221.0947    1138537.0
236.11884   5452674.0   "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
237.04855   688489.0    "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"

SCANNUMBER: 3428
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4N4OCl2F6S
INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
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
COMPOUND_NAME: Fipronil
RETENTION_TIME: 6.367518
PRECURSOR_MZ: 436.9474
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 44
85.96982    4313.0      "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
113.00444   3712.0
113.98832   5133.0
139.99144   7362.0      "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
212.94781   4882.0      "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
221.00912   225249.0    "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
227.95949   26131.0     "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
228.96689   57334.0     "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
229.97443   5477.0      "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
238.95135   20431.0     "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
239.95872   31698.0     "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
240.95441   5173.0      "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
246.00426   38514.0     "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
246.98785   4361.0      "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
249.00337   20177.0     "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
252.98164   49955.0     "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
253.96179   34002.0     "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
254.96948   369569.0    "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
255.97771   5120.0      "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
256.92007   8581.0      "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
257.96988   6310.0      "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
258.00436   15884.0     "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
262.96518   141114.0    "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
263.94986   4319.0      "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
264.95398   10810.0     "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
265.00839   13074.0     "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
266.97012   5374.0      "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
270.00439   13928.0     "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
270.92358   71148.0     "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
277.9621    52537.0
280.97632   110429.0    "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
281.98138   13157.0     "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
284.00772   9139.0
285.01489   32296.0     "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
287.96118   3855.0      "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
289.97687   181252.0    "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
305.97165   38958.0     "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
314.97189   30271.0     "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
315.97946   17897.0
319.98468   18911.0
332.98279   23894.0     "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
341.94772   7327.0      "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
350.94775   6206.0      "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
367.95102   6446.0

SCANNUMBER: 3663
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13N3O2F4S
INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
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
COMPOUND_NAME: Flufenacet
RETENTION_TIME: 6.476889
PRECURSOR_MZ: 364.0744
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
124.05603   201655.0    "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
152.0509    5487354.0   "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
152.08713   528888.0    "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
194.09782   19271964.0  "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
364.07422   2107439.0   "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"

SCANNUMBER: 7986
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H21N2O2ClS
INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
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
COMPOUND_NAME: Hexythiazox
RETENTION_TIME: 7.46046
PRECURSOR_MZ: 353.1096
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 18
115.0543    1419536.0   "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06212   1728574.0   "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
117.05739   141175.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
125.01533   77703.0     "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
132.08089   464129.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.06488   142255.0    "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.08878   1059309.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
140.04968   116606.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05769   118308.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
143.06068   285902.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
151.03107   3098662.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
153.03435   252766.0    "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
159.06828   444319.0    "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
168.05769   6763262.0   "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
176.02615   779438.0    "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
194.03688   1165217.0   "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
210.01369   101590.0    "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
228.02509   203533.0    "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"

SCANNUMBER: 6090
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H14N2O2S
INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
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
COMPOUND_NAME: Mefenacet
RETENTION_TIME: 7.143147
PRECURSOR_MZ: 299.0857
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
91.05441    4904942.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.07003    396728.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04928    309109.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
103.05439   240325.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.05748   315163.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
118.06553   748880.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
120.081     20302168.0  "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
136.02161   2145909.0   "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
148.0759    2833957.0   "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
152.01669   272045.0    "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"

SCANNUMBER: 1880
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13NO7S
INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
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
COMPOUND_NAME: Mesotrione
RETENTION_TIME: 4.438974
PRECURSOR_MZ: 340.0492
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 21
92.0498     20384.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
94.02896    22521.0     "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
95.01298    42541.0     "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
104.01339   1414098.0   "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
107.0131    68271.0     "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
108.02079   22960.0     "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
111.04435   27776.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
119.01284   29585.0     "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
122.02398   38301.0     "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
136.03949   15704.0     "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
154.97983   175640.0    "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
166.0137    179306.0    "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
170.00336   47194.0     "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
182.0032    34021.0     "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
214.06305   78325.0     "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
216.00862   81842.0     "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
227.99644   875193.0    "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
260.02258   25724.0     "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
275.03772   37760.0     "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
293.04776   19676.0     "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
294.05606   18376.0

SCANNUMBER: 2365
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H21N5OS
INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
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
COMPOUND_NAME: Methoprotryne
RETENTION_TIME: 4.953537
PRECURSOR_MZ: 272.1545
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
91.03273    1224280.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
103.03277   469421.0    "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
108.05575   1098439.0   "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
116.0279    2387399.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
125.0825    7238442.0   "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
150.07768   1073510.0   "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
152.09319   544524.0    "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
156.03424   386143.0    "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
156.05936   523005.0    "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
158.04967   579874.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
170.04977   30639952.0  "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
198.08067   12326767.0  "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
212.09639   2176296.0   "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
230.10741   452827.0    "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
240.1284    1276547.0   "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"

SCANNUMBER: 1932
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H14N4OS
INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
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
COMPOUND_NAME: Metribuzin
RETENTION_TIME: 4.458099
PRECURSOR_MZ: 215.0965
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 62
85.08886    22454.0     "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
87.00137    169483.0    "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
88.00926    84542.0
89.01718    426359.0    "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
95.06072    92527.0     "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
96.04461    50118.0     "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
97.06514    96987.0     "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
98.05901    20223.0
99.09205    39234.0     "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
104.02791   100681.0    "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
108.06841   101836.0
109.07641   56085.0     "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06014   53533.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
110.08431   26239.0
114.03733   55997.0     "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
114.99636   118244.0    "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
115.0202    36933.0
116.01549   91102.0
117.01186   22228.0     "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
123.05569   75674.0     "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
123.07951   19671.0
124.06344   40346.0
124.08718   18832.0     "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
125.07124   54613.0     "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
125.0825    115086.0    "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
126.10277   28501.0     "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
129.03598   19818.0
130.03105   252134.0
131.0276    22354.0
131.03888   1631897.0   "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
139.03265   27241.0     "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
139.09824   52072.0     "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
140.04034   101100.0
141.03566   33429.0
141.04825   19469.0     "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
143.06389   91872.0     "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
144.03552   36694.0
145.05458   227341.0    "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
147.91982   56049.0
147.93188   52360.0
147.93575   42677.0
147.94106   55028.0
153.07755   94895.0     "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
154.04378   27710.0     "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
155.05132   25496.0
155.06427   49916.0     "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
156.05936   708006.0    "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
157.04344   120558.0    "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
157.05453   30768.0     "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
168.02261   18988.0     "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
170.07477   29338.0     "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
171.05882   968992.0    "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
171.07022   30976.0     "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
171.08282   34546.0
172.07808   172693.0
173.50877   74710.0
182.03879   33707.0     "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
183.04619   29308.0
184.05394   333698.0    "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
186.08231   47791.0
187.10153   1851092.0   "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
215.09644   112225.0    "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"

SCANNUMBER: 2407
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
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
COMPOUND_NAME: Prometryne
RETENTION_TIME: 4.990861
PRECURSOR_MZ: 242.1439
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05572    6069758.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    444450.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
113.0825    1093208.0   "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761   4951850.0   "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
173.50693   425480.0
186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"

SCANNUMBER: 8415
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25N2OClS
INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
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
COMPOUND_NAME: Pyridaben
RETENTION_TIME: 7.556859
PRECURSOR_MZ: 365.1459
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
147.11726   1746679.0   "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
309.0834    39061400.0  "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
365.14478   6893662.0   "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"

SCANNUMBER: 1608
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H15N5S
INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
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
COMPOUND_NAME: Simetryn
RETENTION_TIME: 3.75983
PRECURSOR_MZ: 214.1124
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
91.03273    299056.0    "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05597    10435853.0  "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746   159989.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
113.0825    349517.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279    6039216.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
124.08718   4340512.0   "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
138.07761   424357.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
144.05917   2698291.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04967   123923.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
166.10905   576911.0    "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
186.08095   411980.0    "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
214.11266   506708.0    "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"

SCANNUMBER: 2110
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H10N4O3Cl2F2S
INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
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
COMPOUND_NAME: Sulfentrazone
RETENTION_TIME: 4.825635
PRECURSOR_MZ: 386.99
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 48
92.03084    36986.0     "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
109.9793    24541.0     "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
111.99506   13105.0     "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
127.99009   18850.0     "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
136.99023   73690.0     "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
139.00583   127950.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
145.95616   142592.0    "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
146.00066   61013.0     "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
146.96414   17631.0     "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
149.04001   58665.0     "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
155.00107   516575.0    "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
157.95639   179021.0    "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
163.96677   638082.0    "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
172.96719   294246.0    "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
173.50693   15383.0
173.95125   25670.0     "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
173.97466   222766.0    "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
175.96661   26415.0     "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
178.01723   464585.0    "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
180.03255   13838.0     "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
182.01176   108423.0    "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
186.98276   774653.0    "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
190.97755   43534.0     "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
198.94617   336099.0    "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
200.96233   30494.0     "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
212.00275   22753.0     "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
213.9933    128858.0    "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
218.9523    26640.0     "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
221.02235   12118.0     "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
222.03113   12834.0     "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
223.03876   132014.0    "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
226.96516   14865.0     "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
232.00861   308335.0    "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
245.96388   122236.0    "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
246.97118   31675.0     "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
256.99966   41655.0     "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
258.00772   138182.0    "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
271.01935   68960.0     "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
272.02798   110904.0
273.035     1123625.0   "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
274.04276   16257.0
279.98544   298347.0    "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
286.99054   64325.0     "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
287.99789   19349.0     "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
289.03033   15241.0     "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
306.99692   72556.0     "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
308.00412   68794.0
336.99271   19232.0     "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"

SCANNUMBER: 2407
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
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
COMPOUND_NAME: Terbutryn
RETENTION_TIME: 4.990861
PRECURSOR_MZ: 242.1439
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
96.05572    6069758.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
110.0716    444450.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
113.0825    1093208.0   "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
138.07761   4951850.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
173.50693   425480.0
186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"

SCANNUMBER: 1232
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7N3S
INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
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
COMPOUND_NAME: Thiabendazole
RETENTION_TIME: 2.44406
PRECURSOR_MZ: 202.0437
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 7
92.0498     482307.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
131.06062   3699935.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
143.06068   408061.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
158.07153   301732.0    "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
170.07179   139529.0    "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
175.03255   9873992.0   "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
202.04396   3731232.0   "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"

SCANNUMBER: 1685
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H9N4ClS
INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
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
COMPOUND_NAME: Thiacloprid
RETENTION_TIME: 4.159843
PRECURSOR_MZ: 253.0315
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
90.03403    1177314.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
91.04182    256154.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
98.99973    1052050.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
108.0446    146293.0
126.01085   11655971.0  "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
144.02113   633179.0

SCANNUMBER: 1108
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H10N5O3ClS
INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
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
COMPOUND_NAME: Thiamethoxam
RETENTION_TIME: 2.35524
PRECURSOR_MZ: 292.0273
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
131.96729   856494.0    "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
174.9729    61417.0     "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
180.04681   65222.0
181.0547    129376.0    "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
210.05699   499700.0
211.06477   3262623.0   "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
245.02655   33196.0     "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
246.0343    359117.0
248.02554   112237.0    "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
292.02722   584625.0    "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"

SCANNUMBER: 2638
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H7N3S
INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
SMILES: Cc1cccc2c1n1cnnc1s2
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
IONIZATION: ESI+
LICENSE: CC BY-NC
COMPOUND_NAME: Tricyclazole
RETENTION_TIME: 5.514598
PRECURSOR_MZ: 190.0439
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
92.0498     1103195.0   "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
109.01101   3220386.0   "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
119.06059   619856.0    "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
127.02138   192273.0
129.04501   178061.0    "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
130.04021   316945.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
136.02161   16492967.0  "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
137.01691   212259.0    "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
163.03258   14491751.0  "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
190.04391   4390148.0   "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"

SCANNUMBER: 2801
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12N2OCl2
INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
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
COMPOUND_NAME: Fenarimol
RETENTION_TIME: 6.876775
PRECURSOR_MZ: 331.0412
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 60
129.01041   62692.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
138.99483   4713270.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581   348352.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
140.02657   87193.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
149.01559   101793.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
156.06877   160067.0    "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
157.07619   145321.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
160.97346   447898.0
161.97681   363570.0
164.0265    120667.0    "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
165.07053   109460.0    "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
178.07843   118150.0    "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
183.0555    74353.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
184.06332   56066.0
185.07138   63091.0     "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
189.07033   2498508.0   "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
192.02161   92048.0     "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
192.04518   47251.0     "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
199.0313    150848.0    "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
200.03886   96007.0
203.07297   92058.0
204.08092   678200.0    "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
205.06487   253030.0    "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
205.08929   197254.0
206.07339   64967.0     "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
212.03918   81877.0
216.08105   187436.0    "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
217.06558   157687.0    "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
219.0323    135275.0    "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
220.0406    48463.0
223.03162   1274143.0   "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
224.03886   340107.0
225.04663   54849.0     "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
231.0923    53552.0     "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
232.07594   380360.0    "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
232.09967   52199.0
232.99239   244669.0    "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
233.08405   997290.0
235.00783   124586.0    "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
238.04195   729158.0    "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
240.05751   690775.0    "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
241.04176   517674.0    "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
241.06586   115853.0
242.08463   143951.0
243.09258   198185.0    "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
250.04214   378960.0    "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
251.0031    434485.0    "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
251.02657   76166.0     "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
251.05006   585923.0
252.03401   1565574.0   "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
259.00827   2379846.0   "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
259.08661   47950.0     "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
266.03717   318342.0    "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
267.04504   216878.0    "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
267.06848   215642.0    "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
268.05276   3869425.0   "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
276.03445   91579.0     "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
277.0527    143152.0    "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
278.06161   515869.0
279.06857   114232.0    "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"

SCANNUMBER: 3202
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17N4Cl
INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
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
COMPOUND_NAME: Fenbuconazole
RETENTION_TIME: 7.045859
PRECURSOR_MZ: 337.1223
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 9
89.03882    491858.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05441    1708709.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
103.05439   763259.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
125.01532   31583906.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.062     614101.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.07021   1018109.0   "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.0309    716816.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
155.06064   335216.0    "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
163.0309    736285.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"

SCANNUMBER: 3422
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H8N5OCl2F
INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
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
COMPOUND_NAME: Fluquinconazole
RETENTION_TIME: 7.093534
PRECURSOR_MZ: 376.0173
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
108.02471   848273.0    "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
123.99523   983397.0    "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
126.03514   85852.0     "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
158.97679   294325.0    "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
163.03033   1264696.0   "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
181.04097   120423.0    "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
195.05714   105799.0
243.01224   134077.0    "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
244.01985   783328.0    "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
251.97818   94741.0     "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
272.01474   3792436.0   "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
278.98978   1325774.0   "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
279.97287   100928.0    "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
287.02576   171499.0
306.98392   7738432.0   "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
313.02911   148350.0    "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
314.03632   96754.0
324.99539   291864.0
331.97888   91552.0     "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
339.01056   449848.0
349.00613   731296.0    "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
349.98984   271485.0

SCANNUMBER: 1408
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H13N3OF2
INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
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
COMPOUND_NAME: Flutriafol
RETENTION_TIME: 5.240544
PRECURSOR_MZ: 302.1111
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 11
109.04492   5549990.0   "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
113.03991   603136.0    "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
123.02199   197823.0
123.02419   14667272.0  "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03517   2231147.0
137.03973   187845.0    "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
165.06996   216662.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
194.05283   196543.0    "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
195.06081   577107.0    "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
214.05884   311976.0
215.0668    353163.0    "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"

SCANNUMBER: 1202
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H8N2O
INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
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
COMPOUND_NAME: Fuberidazole
RETENTION_TIME: 2.456748
PRECURSOR_MZ: 185.0715
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
92.0498     2714348.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
103.05439   924742.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
118.05279   1356359.0   "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
119.06059   1561269.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
128.04956   416024.0    "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
129.04501   934098.0    "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
129.05762   1711080.0   "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
130.06528   5627980.0   "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
131.06062   2006719.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
142.05298   1703655.0
143.06068   769483.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
155.06064   2222038.0   "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
156.06877   35950644.0  "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
157.07619   39653584.0  "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
185.0714    6790632.0   "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"

SCANNUMBER: 1619
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18N3OCl
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyproconazole_1
RETENTION_TIME: 6.138374
PRECURSOR_MZ: 292.122
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
89.03882    111896.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
125.01532   6537308.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99483   329090.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581   166501.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"

SCANNUMBER: 1786
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18N3OCl
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
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
COMPOUND_NAME: Cyproconazole_2
RETENTION_TIME: 6.36811
PRECURSOR_MZ: 292.1225
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 4
89.03882    144933.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
125.01532   8553550.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99483   403028.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581   198856.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"

SCANNUMBER: 2657
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H19N3OCl2
INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
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
COMPOUND_NAME: Diclobutrazol
RETENTION_TIME: 6.830443
PRECURSOR_MZ: 328.0983
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 11
122.99965   485826.0    "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
125.01532   529574.0    "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
137.01562   496542.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626   45675696.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03891   599051.0
172.9556    1689517.0   "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
172.99223   1044544.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97104   486149.0    "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
186.97108   498843.0    "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
190.96622   746907.0
199.00793   579087.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"

SCANNUMBER: 4342
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17N3O3Cl2
INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
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
COMPOUND_NAME: Difenoconazole
RETENTION_TIME: 7.351549
PRECURSOR_MZ: 406.0727
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 13
129.07021   341601.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.00626   338485.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
141.01048   334473.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
152.06247   924840.0
153.07042   500230.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
181.06517   598188.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
187.03149   1315167.0   "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
188.03915   3752594.0
215.02702   454036.0    "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
216.03418   363614.0    "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
223.00838   2665156.0   "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
251.0031    32513990.0  "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
264.98291   3756956.0   "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"

SCANNUMBER: 3119
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N3OCl2
INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
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
COMPOUND_NAME: Diniconazole
RETENTION_TIME: 6.999194
PRECURSOR_MZ: 326.0832
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 52
87.0807     115189.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
110.0716    52760.0     "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
123.00002   65949.0     "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
136.00755   116731.0
137.01562   125799.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
141.07028   87788.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.08594   53581.0     "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.0649    52799.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
148.08749   54447.0     "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
150.02344   61653.0
153.07042   57255.0     "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
154.07816   75541.0
158.97679   4013011.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
162.0233    223821.0
164.03891   43958.0
165.01022   141964.0    "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
166.0183    79777.0     "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
169.10155   324107.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.97658   348553.0    "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
172.95621   929271.0    "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
172.96719   160833.0    "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
172.99223   196389.0    "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
175.0313    83110.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
176.03931   389366.0
179.02609   125863.0    "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
180.03384   98155.0     "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
182.07175   55824.0     "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
182.97643   126111.0    "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
184.99236   46623.0     "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
185.98766   43685.0     "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
189.0215    81465.0     "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
189.04662   463062.0    "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
190.02985   105876.0    "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
191.02502   124599.0    "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
193.04185   237565.0    "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
196.99208   133380.0    "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
203.03725   47288.0     "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
203.06287   40626.0     "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
204.07076   337511.0
205.01678   42726.0     "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
207.0574    131489.0    "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
209.9998    62865.0
216.03247   187324.0    "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
217.0407    287524.0    "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
224.01547   69804.0
230.04839   54464.0     "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
234.04297   67828.0     "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
240.0096    86885.0     "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
252.00932   126391.0    "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
264.0097    43206.0     "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
270.01987   48934.0     "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
278.02554   102202.0    "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"

SCANNUMBER: 3124
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H13N3OClF
INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
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
COMPOUND_NAME: Epoxiconazole
RETENTION_TIME: 6.999194
PRECURSOR_MZ: 330.0806
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 12
91.05464    783917.0    "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
101.03878   454726.0    "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
113.01572   623551.0    "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
113.04023   604178.0    "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
119.04978   1591248.0   "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
121.04307   362239.0
121.04521   27069946.0  "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
123.02455   5942544.0   "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03517   2030362.0
129.04501   7068444.0   "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
138.99483   468356.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
141.01048   1219612.0   "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"

SCANNUMBER: 2581
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H15N3O2Cl2
INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
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
COMPOUND_NAME: Etaconazole
RETENTION_TIME: 6.802904
PRECURSOR_MZ: 328.0626
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 10
122.99965   480348.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01532   599928.0    "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
137.01562   455760.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626   39434140.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
164.03891   610435.0
172.9556    1469728.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
172.99223   970218.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97166   597883.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
190.96622   527039.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
199.00793   567443.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"

SCANNUMBER: 1043
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H19N3O
INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
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
COMPOUND_NAME: Ethirimol
RETENTION_TIME: 2.246086
PRECURSOR_MZ: 210.1608
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 32
93.07027    325229.0    "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
95.06072    869968.0    "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
95.08585    891568.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
96.0446     781962.0    "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
97.03999    1008744.0   "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
98.06031    16588468.0  "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
105.07019   215544.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.07314   1858556.0   "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
109.0761    345145.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
110.06044   242964.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
110.0716    341679.0    "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
110.09671   170712.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
111.07922   353713.0
112.11221   261603.0    "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
114.06642   269861.0    "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
120.081     391118.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
122.07138   761007.0    "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
122.08405   230087.0
122.09672   693029.0    "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
123.05569   456004.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
124.06344   347297.0
138.06627   3057256.0   "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
139.07446   2046408.0
140.10709   14705233.0  "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
150.10286   1256237.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
152.08211   570565.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
165.10242   2897067.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
166.09755   407251.0    "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10577   1091732.0
182.12912   2661313.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
193.13402   1554662.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
210.15997   2414378.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"

SCANNUMBER: 2543
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17N3OCl2
INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
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
COMPOUND_NAME: Hexaconazole
RETENTION_TIME: 6.793731
PRECURSOR_MZ: 314.0833
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 16
115.05463   149487.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
123.00002   104704.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.0157    1580755.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
129.01041   156034.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
136.00755   162737.0
139.00626   458884.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
146.97656   554008.0    "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
149.01559   424582.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344   1003022.0
153.01047   351412.0    "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
158.97679   7629371.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
170.97658   545468.0    "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
172.99223   112377.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
174.97166   740773.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
184.99236   690533.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
188.98734   151249.0    "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"

SCANNUMBER: 3476
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24N3OCl
INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
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
COMPOUND_NAME: Ipconazole
RETENTION_TIME: 7.112235
PRECURSOR_MZ: 334.1694
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 18
89.03882    79221.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
95.08585    152078.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
109.10148   351087.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
115.05463   110112.0    "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06245   125067.0    "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
125.01532   7756546.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.06239   168573.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
130.078     83461.0
139.03134   219182.0    "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
142.07797   176298.0
149.01559   120448.0    "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
151.03107   544953.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
155.06064   99629.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.09335   164234.0
163.0309    672001.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
165.04663   173374.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
177.04655   269267.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
191.06258   291856.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"

SCANNUMBER: 3161
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H22N3OCl
INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
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
COMPOUND_NAME: Metconazole
RETENTION_TIME: 7.017605
PRECURSOR_MZ: 320.1538
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 13
95.08585    468079.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
107.08563   155599.0    "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
125.01532   7873925.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
128.06239   109318.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
139.0309    414801.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
141.07028   83342.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07797   413140.0
151.03107   437268.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
156.09335   90865.0
163.0309    398692.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
165.04663   82686.0     "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
177.04655   645875.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
191.06258   194319.0    "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"

SCANNUMBER: 1883
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12N2OClF
INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
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
COMPOUND_NAME: Nuarimol
RETENTION_TIME: 6.452959
PRECURSOR_MZ: 315.0705
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 59
113.03991   15277.0     "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
123.02419   689099.0    "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
123.03554   68936.0     "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
128.04956   14564.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
129.01041   14843.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
133.0451    22041.0     "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
138.99483   1332636.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00581   94456.0     "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
140.02657   19300.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
146.06032   14189.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
148.05606   39683.0     "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
149.01559   14981.0     "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
155.06064   19858.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.06824   55221.0     "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
157.07619   36997.0     "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
164.0265    18608.0     "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
175.06673   21221.0     "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
176.05058   19072.0     "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
177.06996   49682.0     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
183.0555    30209.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
183.06081   88118.0     "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
184.06332   19768.0
184.06868   59202.0
196.06854   97299.0
197.07671   61139.0     "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
203.0621    35166.0     "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
204.06998   19803.0
204.08092   49291.0     "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
205.06487   29754.0     "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
207.06059   882384.0    "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
208.0686    634275.0
209.07669   25592.0     "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
217.0218    165488.0    "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
219.03754   41019.0     "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
222.07198   384808.0    "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
223.03162   30017.0     "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
223.0799    43854.0
224.08748   416242.0    "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
225.07111   247098.0    "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
225.09467   22048.0
231.03761   14704.0     "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
232.07594   99246.0     "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
234.07179   197210.0    "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
235.032     192527.0    "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
235.05521   28642.0     "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
235.07939   264307.0
236.06332   486776.0    "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
242.08463   14147.0
243.03766   1030291.0   "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
250.06654   105369.0    "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
251.07462   143926.0    "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
251.0981    73184.0     "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
252.08234   1413294.0   "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
260.06421   35847.0     "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
261.08243   111553.0    "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
262.0907    121243.0
263.09796   32958.0     "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
269.04013   16405.0
270.04846   16960.0     "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"

SCANNUMBER: 1764
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H20N3OCl
INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
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
COMPOUND_NAME: Paclobutrazol
RETENTION_TIME: 6.358851
PRECURSOR_MZ: 294.1362
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 22
87.0807     394679.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
89.03882    144548.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05441    100589.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04928    72012.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
102.04659   60868.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05439   512214.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
113.0154    191248.0    "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
115.0543    61507.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06211   61856.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01532   6037114.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01882   85997.0
127.01254   4019573.0
129.07021   226797.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.078     602958.0
137.01562   331896.0    "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
139.0309    780894.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
140.99162   137268.0
141.00285   65567.0
141.01048   108664.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
151.03107   202825.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
165.04663   986782.0    "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
173.50876   86407.0

SCANNUMBER: 2459
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15N3Cl2
INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
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
COMPOUND_NAME: Penconazole
RETENTION_TIME: 6.747501
PRECURSOR_MZ: 284.0724
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
102.04659   746383.0    "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
122.99965   1405085.0   "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
137.01562   2859486.0   "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
158.97626   62049868.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
172.99223   3885430.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"

SCANNUMBER: 3131
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17N3O2Cl2
INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
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
COMPOUND_NAME: Propiconazole
RETENTION_TIME: 6.999194
PRECURSOR_MZ: 342.0777
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
122.99965   303053.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
158.97626   24240670.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
172.9556    1323126.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
186.97108   391981.0    "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
190.96622   431621.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"

SCANNUMBER: 2993
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H22N3OCl
INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
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
COMPOUND_NAME: Tebuconazole
RETENTION_TIME: 6.933391
PRECURSOR_MZ: 308.1532
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
89.03882    78455.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
103.05439   150981.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
115.0543    806550.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06211   1104744.0   "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
125.01532   7312966.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
129.07021   192428.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.078     394675.0
133.06488   89665.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
137.01562   81241.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
139.0309    552019.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
143.06068   143813.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
144.09352   109186.0    "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
151.03107   2225088.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
165.04663   474739.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
179.0621    93619.0     "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"

SCANNUMBER: 1845
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H11N3OCl2F4
INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
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
COMPOUND_NAME: Tetraconazole
RETENTION_TIME: 6.434036
PRECURSOR_MZ: 372.0302
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 6
115.05463   210733.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
149.01559   493803.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02344   1143618.0   "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
158.97679   15780315.0  "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
176.96693   301907.0    "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
184.99236   249943.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"

SCANNUMBER: 2640
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H15N3OClF3
INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
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
COMPOUND_NAME: Triflumizole
RETENTION_TIME: 6.821252
PRECURSOR_MZ: 346.094
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 2
278.05542   29552484.0  "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
346.09351   955540.0    "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"

SCANNUMBER: 2549
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H20N3OCl
INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
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
COMPOUND_NAME: Triticonazole
RETENTION_TIME: 6.793731
PRECURSOR_MZ: 318.1369
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 59
89.03882    57349.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05464    43853.0     "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04953    68354.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
95.08585    78735.0     "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
105.04505   52373.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
105.07019   44975.0     "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
109.06509   75668.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
109.10148   51915.0     "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
113.01572   53023.0     "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
115.05463   68376.0     "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
123.0806    45319.0     "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
124.08866   67815.0     "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
125.0157    4347652.0   "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
127.01254   310325.0
128.06239   303332.0    "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
130.078     46406.0
138.99483   44710.0     "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.03134   105057.0    "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
141.0033    76537.0
141.01048   71845.0     "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
141.07028   162099.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07797   64263.0
145.0649    84426.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
149.01559   164192.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.97079   108504.0
151.01263   78052.0
151.03107   81877.0     "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
152.0202    168874.0
152.06247   59642.0
153.06992   138585.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07816   168480.0
155.00728   52088.0
155.06064   174636.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
155.07307   63253.0     "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
155.08603   105852.0    "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
156.09389   497246.0
160.97346   52002.0
161.97681   59631.0
162.0233    93274.0
162.97058   1449389.0   "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
163.0309    743940.0    "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
165.04663   51233.0     "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
165.06996   567265.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07343   191274.0
167.0768    126513.0
167.08606   45824.0     "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
174.97041   93433.0     "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
175.0313    553302.0    "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
176.03931   76155.0
177.04655   73758.0     "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
178.96568   128779.0
181.10179   157033.0    "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
185.07611   76498.0
188.98663   142622.0
189.04662   686868.0    "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
189.05568   66741.0
190.04179   48399.0     "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
191.06258   581232.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
196.12456   74697.0

SCANNUMBER: 3229
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C43H69NO10
INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
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
COMPOUND_NAME: Spinetoram L
RETENTION_TIME: 6.970665
PRECURSOR_MZ: 760.5021
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 21
85.06505    76410.0     "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
87.04429    159491.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
95.04928    101292.0    "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
97.06514    990457.0    "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
98.09655    3217928.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415    293676.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067    604833.0    "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
101.06004   88798.0     "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
111.04435   94328.0     "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
115.0755    369305.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241   164399.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
125.05997   306356.0    "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
127.07556   185334.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
142.12299   6861919.0   "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
157.08623   113064.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
160.13321   150610.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
169.10155   133452.0    "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
173.50752   93996.0
183.11732   117521.0    "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
211.11166   121662.0    "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
213.09132   89441.0     "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"

SCANNUMBER: 3373
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C49H75NO13
INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
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
COMPOUND_NAME: Emamectin benzoate
RETENTION_TIME: 6.999389
PRECURSOR_MZ: 886.5328
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 11
95.04928    292923.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
98.06031    268499.0    "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
108.08107   688810.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
109.10148   229513.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
114.0916    233366.0    "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
119.08569   201386.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.11689   375128.0    "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
126.09174   1876739.0   "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
140.10709   213152.0    "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
158.11794   18414448.0  "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
173.50876   230972.0

SCANNUMBER: 1283
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H33NO
INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
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
COMPOUND_NAME: Fenpropimorph
RETENTION_TIME: 4.613603
PRECURSOR_MZ: 304.2642
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 14
91.05441    1025363.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
98.09655    5764430.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
102.09142   427096.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
105.0699    3838997.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08563   608609.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
116.10709   2962134.0   "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
117.06997   1187727.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
119.08569   5923314.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
130.1226    4460902.0   "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
132.09351   5501752.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
145.10147   350602.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11678   29169826.0  "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
161.13254   881881.0    "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
304.26379   2555976.0   "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"

SCANNUMBER: 4501
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H24O4Cl2
INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
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
COMPOUND_NAME: Spirodiclofen
RETENTION_TIME: 7.279784
PRECURSOR_MZ: 411.1127
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
313.03357   548684.0
313.03952   12618725.0  "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
411.11246   2380661.0   "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"

SCANNUMBER: 2899
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C41H65NO10
INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
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
COMPOUND_NAME: Spinosad
RETENTION_TIME: 6.884336
PRECURSOR_MZ: 732.4695
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 24
85.06505    290872.0    "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
95.08585    281431.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
97.06514    4107321.0   "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
98.09655    11811636.0  "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415    1980639.0   "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067    1702591.0   "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
101.05976   1777858.0   "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
113.05991   355791.0    "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
115.0755    428942.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241   549097.0    "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
125.05997   1372437.0   "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
129.09106   504378.0    "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
142.12299   24420248.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
145.08598   799808.0    "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
155.08551   1085827.0   "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
157.08623   650576.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
160.13321   457492.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
169.10155   538427.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.50937   310025.0
183.08075   246373.0    "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
197.09599   753984.0    "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
199.07574   416158.0    "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
201.0916    354498.0    "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
225.09103   339682.0    "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"

SCANNUMBER: 1978
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H27NO5
INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
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
COMPOUND_NAME: Spirotetramat
RETENTION_TIME: 6.637813
PRECURSOR_MZ: 374.1972
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 25
117.07031   3145654.0   "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.08569   1788706.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
131.08598   559926.0    "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
143.08594   1443391.0   "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
145.06535   755443.0    "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
145.10147   3741174.0   "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
147.08087   660014.0    "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
155.08603   1939864.0   "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
157.10155   488130.0    "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
160.11253   518572.0    "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
169.10155   615151.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.06003   2045691.0   "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
173.09608   1047769.0   "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
182.10933   614118.0
183.11732   922964.0    "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
188.10699   1101991.0   "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
192.09375   469162.0
197.13313   1231311.0   "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
207.11739   667038.0    "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
216.10236   45921764.0  "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
225.12729   615992.0    "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
244.13345   5845476.0   "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
253.12317   483222.0    "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
270.14972   5260680.0   "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
302.17508   467268.0    "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"

SCANNUMBER: 2785
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C42H69NO10
INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
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
COMPOUND_NAME: Spinetoram J
RETENTION_TIME: 6.875065
PRECURSOR_MZ: 748.4996
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 19
87.04429    367892.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
95.04928    288081.0    "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
97.06488    2777411.0   "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
98.09655    8992013.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
99.04415    801171.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
99.08067    1598443.0   "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
111.04435   203657.0    "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
115.0755    975367.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
124.11241   446241.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
125.05997   894301.0    "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
127.07556   507677.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
142.12299   18851726.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
157.08623   430463.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
157.10155   1058798.0   "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
160.13321   524113.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
171.11707   230127.0    "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
199.11194   246050.0    "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
203.10715   581698.0    "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
217.12222   236328.0    "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"

SCANNUMBER: 1646
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C25H24N4F6
INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
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
COMPOUND_NAME: Hydramethylnon
RETENTION_TIME: 6.67979
PRECURSOR_MZ: 495.1986
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 48
86.09703    592073.0    "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
97.07668    1102254.0   "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
102.04713   162761.0    "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
109.07671   152336.0    "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
111.09241   210434.0    "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
112.08799   1438576.0   "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
112.1001    1334338.0
113.10799   1043525.0   "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
126.10352   2018271.0   "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
127.11132   687935.0
128.1188    2868988.0   "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
151.03604   3123530.0   "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
153.11414   318101.0    "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
159.04243   1900688.0   "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
163.12367   266550.0    "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
169.04726   264978.0
171.04259   9972201.0   "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
178.04718   949330.0    "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
183.04219   978938.0    "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
196.0376    218268.0    "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
198.05374   693364.0    "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
209.05803   231723.0    "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
213.06461   1076938.0   "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
214.04874   274804.0
218.05339   138241.0    "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
223.04858   173264.0    "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
225.06474   1428863.0   "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
238.05968   4320120.0   "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
239.08025   155000.0    "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
247.08057   319312.0    "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
253.14586   318558.0    "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
255.08643   272181.0    "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
267.08603   1563035.0   "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
270.13541   250539.0
281.12677   392614.0    "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
295.14307   440522.0    "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
298.08517   500719.0    "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
298.15424   170519.0    "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
299.09323   317366.0    "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
307.14276   192450.0    "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
323.14941   13337730.0  "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
328.07541   186287.0    "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
334.15344   701456.0    "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
348.08228   404641.0    "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
353.0658    262110.0
366.07346   193709.0    "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
368.08932   5815862.0
495.20059   2433116.0   "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"

SCANNUMBER: 742
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16N2O2
INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
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
COMPOUND_NAME: Aminocarb_1
RETENTION_TIME: 0.8035756
PRECURSOR_MZ: 209.129
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
120.05733   176701.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
122.06016   1917070.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
136.07611   928093.0    "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.08363   8823033.0   "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
152.10725   186336.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"

SCANNUMBER: 1198
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16N2O2
INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
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
COMPOUND_NAME: Aminocarb_2
RETENTION_TIME: 1.13997
PRECURSOR_MZ: 209.129
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
120.05733   247123.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
122.06016   2666029.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
136.07611   1253139.0   "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.08363   12201258.0  "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
152.10725   242082.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"

SCANNUMBER: 687
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H20N2O2
INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
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
COMPOUND_NAME: Propamocarb_1
RETENTION_TIME: 0.7535679
PRECURSOR_MZ: 189.1603
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 2
86.0966     201548.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
102.05516   5038638.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"

SCANNUMBER: 1108
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H20N2O2
INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
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
COMPOUND_NAME: Propamocarb_2
RETENTION_TIME: 1.081971
PRECURSOR_MZ: 189.1603
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 2
86.0966     107829.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
102.05516   2507023.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"

SCANNUMBER: 711
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15N3O2
INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Formetanate_1
RETENTION_TIME: 0.7730471
PRECURSOR_MZ: 222.1239
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 13
93.03365    1796.0      "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
107.04935   1981.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
111.04435   82262.0     "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
118.04142   1927.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
120.04462   150907.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
121.03984   67610.0     "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
122.06016   5909.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
122.75254   1678.0
150.98424   1930.0
165.1024    143887.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
173.50876   2616.0
200.05632   2056.0
208.52768   2170.0

SCANNUMBER: 1161
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15N3O2
INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Formetanate_2
RETENTION_TIME: 1.13043
PRECURSOR_MZ: 222.1239
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 15
91.05441    6330.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.03365    27201.0     "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
107.04935   4024.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
111.04435   131558.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
115.05429   3711.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06996   5571.0      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.04177   4476.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
120.04462   274740.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
121.03984   113412.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
122.06016   7843.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
124.07605   4049.0      "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
135.04427   4178.0      "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
145.06488   3067.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
164.95049   3848.0
165.1024    263802.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"

SCANNUMBER: 1328
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H18N2O2
INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
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
COMPOUND_NAME: Mexacarbate
RETENTION_TIME: 1.682191
PRECURSOR_MZ: 223.1443
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
134.07283   2632951.0   "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
136.07611   26036728.0  "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
150.092     1572118.0   "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
151.09932   54847764.0  "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
166.12282   1541928.0   "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"

SCANNUMBER: 3999
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H21N2OCl
INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
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
COMPOUND_NAME: Monceren
RETENTION_TIME: 7.14553
PRECURSOR_MZ: 329.1426
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 5
89.03881    550831.0    "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
94.06543    635265.0    "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
106.06545   446416.0    "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
125.01307   512150.0
125.01532   37442116.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"

SCANNUMBER: 2271
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H16N2O4
INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
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
COMPOUND_NAME: Desmedipham
RETENTION_TIME: 6.430396
PRECURSOR_MZ: 301.1192
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 3
136.03947   1773399.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
154.04993   1002798.0   "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
182.08162   6480130.0   "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"

SCANNUMBER: 2458
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H16N2O4
INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
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
COMPOUND_NAME: Phenmedipham
RETENTION_TIME: 6.570995
PRECURSOR_MZ: 301.1185
ADDUCT: [M+H]+
INSTRUMENT_TYPE: LC-ESI-Orbitrap
NUM PEAKS: 2
136.03947   2596929.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
168.06587   7038054.0   "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"